Diff of the two buildlogs: -- --- b1/build.log 2024-12-31 03:36:57.409717127 +0000 +++ b2/build.log 2024-12-31 05:48:48.200220274 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Feb 1 19:05:32 -12 2026 -I: pbuilder-time-stamp: 1770015932 +I: Current time: Tue Dec 31 17:37:03 +14 2024 +I: pbuilder-time-stamp: 1735616223 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -30,52 +30,84 @@ dpkg-source: info: applying 32bit_overflow_n2_ccsd_2824153.patch I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/1657049/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/3816300/tmp/hooks/D01_modify_environment starting +debug: Running on codethink02-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 31 03:37 /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/3816300/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/3816300/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='4c62c9b7f05f4aa7a18bc97ece5390bb' - 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='1657049' - PS1='# ' - PS2='> ' + INVOCATION_ID=6075bc9e68ae477bb59c399550655f3d + 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=3816300 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.ZHD69UEf/pbuilderrc_Ihb8 --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ZHD69UEf/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.ZHD69UEf/pbuilderrc_Xyk3 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.ZHD69UEf/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink03-arm64 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-28-cloud-arm64 #1 SMP Debian 6.1.119-1 (2024-11-22) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/1657049/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/3816300/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -332,7 +364,7 @@ Get: 183 http://deb.debian.org/debian unstable/main arm64 python3.12-dev arm64 3.12.8-3 [505 kB] Get: 184 http://deb.debian.org/debian unstable/main arm64 python3-dev arm64 3.12.8-1 [26.1 kB] Get: 185 http://deb.debian.org/debian unstable/main arm64 libscalapack-mpich-dev arm64 2.2.1-7+b1 [11.3 kB] -Fetched 151 MB in 1s (206 MB/s) +Fetched 151 MB in 1s (213 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.12-minimal:arm64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19975 files and directories currently installed.) @@ -931,8 +963,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Feb 2 07:07:28 UTC 2026. -Universal Time is now: Mon Feb 2 07:07:28 UTC 2026. +Local time is now: Tue Dec 31 03:38:17 UTC 2024. +Universal Time is now: Tue Dec 31 03:38:17 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -1129,7 +1161,11 @@ fakeroot is already the newest version (1.36.2-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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 > ../nwchem_7.2.3-7_source.changes +I: user script /srv/workspace/pbuilder/3816300/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/3816300/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/nwchem-7.2.3/ && 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 > ../nwchem_7.2.3-7_source.changes dpkg-buildpackage: info: source package nwchem dpkg-buildpackage: info: source version 7.2.3-7 dpkg-buildpackage: info: source distribution unstable @@ -1157,15 +1193,15 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -1256,7 +1292,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwctask.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/input' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwctask.a ] ; then \ echo input_parse.o input_mem.o memory_input.o input_set.o input_title.o get_inp_file.o memory_def.o speech_input.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwctask.a ; \ @@ -1342,16 +1377,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/task' Making realclean in symmetry make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/symmetry' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwcutil.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/symmetry' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwcutil.a ] ; then \ echo dosymops.o gensym.o gensym_extra.o sym_vec_sym.o ludcmp.o mprint.o opprint.o sym_put_geom.o spgen.o sym_map.o sym_nwc.o sym_apply_op.o sym_get_cart.o sym_grp_name.o sym_ap_cart.o sym_cent_map.o sym_num_ops.o sym_ops_get.o sym_op_get.o sym_pr_all.o sym_geom_prj.o cross_prod.o sym_op_cname.o sym_pr_ops.o deter3.o sym_op_clsfy.o sym_tr_bs_op.o sym_bs_irrep.o sym_op_type.o sym_char_tab.o sym_pr_ctab.o sym_inv_op.o sym_mo_adapt.o sym_g_sym.o wrcell.o dctr.o sym_irrepname.o sym_abelian.o sym_mol.o sym_sym.o sym_mo_ap_op.o sym_bas_op.o sym_bs_ir_id.o sym_sh_pair.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwcutil.a ; \ @@ -2266,7 +2295,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwdft.a make clean make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwdft/rt_tddft/openshell' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwdft.a ] ; then \ echo zfock_os_build.o zfock_os_core.o zfock_os_core_scalarzora.o zfock_os_coul.o zfock_os_coulcdfit.o zfock_os_exch.o zfock_os_dftxc.o rt_tddft_os_init.o rt_tddft_os_confirm.o rt_tddft_os_prop.o rt_tddft_os_tdfock.o rt_tddft_os_checkpoint.o rt_tddft_os_print.o rt_tddft_os_restart.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwdft.a ; \ @@ -2666,15 +2694,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwdft' Making realclean in rimp2 make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/rimp2' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/librimp2.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/rimp2' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/librimp2.a ] ; then \ echo rimp2_v_e2.o mk_1d_shdist.o ga_by_shells.o xf3ci_step12.o xf3ci_step3.o xform_3cints.o occ_ranges.o rimp2_xf.o close_3ci.o open_3ci.o put_3cints.o get_3cints.o rimp2.o dgecop.o lnblnk.o max_v_diag.o rimp2_parm.o rimp2_timers.o pr_corr_map.o prog_report.o xf3ci_mem12.o iamax.o rimp2_e_mem.o rimp2_denom.o sum_pairs.o xf3ci_s12a.o xf3ci_s12b.o eval_3ci.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/librimp2.a ; \ @@ -2687,16 +2710,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/rimp2' Making realclean in stepper make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/stepper' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libstepper.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/stepper' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libstepper.a ] ; then \ echo stpr_cheker.o stpr_chkhess.o stpr_clnstp.o stpr_cneed.o stpr_cross.o stpr_driver.o stpr_fndmde.o stpr_formup.o stpr_gmass.o stpr_hesupd.o stpr_hmass.o stpr_inihes.o stpr_face.o stpr_locate.o stpr_matout.o stpr_mgeom.o stpr_mkstep.o stpr_mktri.o stpr_output.o stpr_place.o stpr_pmat.o stpr_prntpd.o stpr_projec.o stpr_putbck.o stpr_readsq.o stpr_save.o stpr_setmass.o stpr_stepcor.o stpr_stepper.o stpr_sumstc.o stpr_tprntd.o stpr_uprcase.o stpr_wlkchk.o stpr_wrtsq.o stpr_walk.o stpr_datestp.o distang.o stpr_gh_at.o stpr_gen_aux.o stpr_filenames.o stepper_inp.o stpr_partit.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libstepper.a ; \ @@ -2725,7 +2742,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/driver' Making realclean in optim make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/optim' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in deloc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/optim/deloc' @@ -2847,7 +2863,6 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/optim/neb' Making clean in string make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/optim/string' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/liboptim.a ] ; then \ echo string.o string_input.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/liboptim.a ; \ @@ -2884,15 +2899,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/cphf' Making realclean in ccsd make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccsd' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccsd.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccsd' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccsd.a ] ; then \ echo ccden_driver.o ccden_interm2.o ccden_1pdm.o ccsd_driver.o ccsd_sortmo.o geaxpy.o ccden_2pdma.o ccden_2pdmb.o ccsd_mktau_ga.o ccden_interm4.o aoccsd2.o ccsd_itm.o ccsd_itm_omp.o ccsd_t2pm.o ccsd_pampt2.o ccsd_pampt3.o ccsd_idx1.o ccsd_idx2.o ccsd_idx34.o ccsd_tengy.o ccsd_trpdrv.o ccsd_trpdrv_nb.o ccsd_trpdrv_omp.o ccsd_trpdrv_omp_mixprec.o moints_trp.o ccsd.o ccsd_aux.o ccsd_get_param.o ccsd_iterdrv2.o ccsd_mktask.o ccsd_mkt2.o ccsd_pdiis.o ccsd_trpmo.o ccsd_rdtrpo.o qstat.o cputime.o rddcom.o ccsd_input.o ccsd_graddrv.o ccsd_zvecs.o ccsd_pzamp.o ccsd_zsig1.o ccsd_zsig2.o ccsd_z2pm.o ccsd_tzinta.o ccsd_tzintb.o ccsd_mem.o ccsd_pstat.o convert_single_double.o ccsd_aosig.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccsd.a ; \ @@ -2909,8 +2919,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vib' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a ] ; then \ echo vib_bcalc.o vib_bend.o vib_bstr.o vib_cebdab.o vib_chkhess.o vib_clean.o vib_cross.o vib_dsquar.o vib_dtrngl.o vib_eckart.o vib_gtors.o vib_hmass.o vib_libe.o vib_nmass.o vib_prdata.o vib_prntpd.o vib_rdinp.o vib_setup.o vib_tors.o vib_transp.o vib_vib.o vib_wmatrix.o vib_wrtfreq.o vib_zmatin.o vib_intense.o vib_istep.o vib_thermo.o vib_phonon.o vib_zone_input.o vib_input.o vib_callg.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvib.a ; \ @@ -2923,10 +2931,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/vib' Making realclean in mcscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mcscf' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../ddscf -I./detci -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies Making realclean in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mcscf/detci' @@ -2968,10 +2972,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/mcscf' Making realclean in prepar make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/prepar' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libprepar.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/prepar' @@ -6801,7 +6802,6 @@ make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/lib/psi' Making clean in electron make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/nwpw/pspw/lib/electron' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpspw.a ] ; then \ echo psi_H.o psi_Hv4.o electron.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpspw.a ; \ @@ -7726,7 +7726,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libpfft.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fft' -libfakeroot internal error: payload not recognized! Making clean in pfft1.0 make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fft/pfft1.0' Making clean in fftpack @@ -7779,20 +7778,11 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/fft' Making realclean in python make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/include/python3.12 -I/usr/include/python3.12 -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/python' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a ] ; then \ echo python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a ; \ if [ `ar t /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libnwpython.a | wc | awk ' {print $1;}'` -eq 0 ] ; then \ @@ -7804,7 +7794,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/python' Making realclean in analyz make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/analyz' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libanalyze.a make clean @@ -7838,8 +7827,6 @@ Making realclean in cafe make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cafe' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libcafe.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/cafe' @@ -7855,12 +7842,7 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/cafe' Making realclean in space make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/space' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libspace.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/space' @@ -7876,13 +7858,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/space' Making realclean in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/drdy' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a ] ; then \ echo atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdrdy.a ; \ @@ -7896,8 +7875,6 @@ Making realclean in vscf make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vscf' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libvscf.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/vscf' @@ -7949,7 +7926,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libetrans.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/etrans' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libetrans.a ] ; then \ echo et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libetrans.a ; \ @@ -8870,7 +8846,6 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/tce/mbpt1' Making clean in mbpt2 make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/tce/mbpt2' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ] ; then \ echo mbpt2_e.o mbpt2_t1.o mbpt2_t2.o mbpt2_t2_b.o mbpt2_t3.o mbpt2_t1_sd.o mbpt2_t2_sd.o| xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libtce.a ; \ @@ -9177,13 +9152,10 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/bq' Making realclean in mm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mm' -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/mm' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmm.a ] ; then \ echo mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libmm.a ; \ @@ -9244,8 +9216,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/dntmc' Making realclean in dangchang make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dangchang' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdangchang.a make clean @@ -9266,7 +9236,6 @@ rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccca.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/ccca' -libfakeroot internal error: payload not recognized! rm -f -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt if [ -f /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccca.a ] ; then \ echo task_ccca.o ccca_utils.o | xargs -n 300 ar d /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libccca.a ; \ @@ -9280,10 +9249,6 @@ Making realclean in dimqm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dimqm' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libdimqm.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/dimqm' @@ -9300,7 +9265,6 @@ Making realclean in fcidump make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libfcidump.a make clean make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' @@ -9316,8 +9280,6 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src/fcidump' Making realclean in gwmol make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src/gwmol' -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I./ -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies rm -f -f *~ \#*\# makefile.bak /build/reproducible-path/nwchem-7.2.3/lib/LINUX64/libgwmol.a make clean @@ -9343,8 +9305,6 @@ GNUmakefile:27: warning: overriding recipe for target '32_to_64' ../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64' /build/reproducible-path/nwchem-7.2.3/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/build/reproducible-path/nwchem-7.2.3/src/tools/install/include > dependencies -libfakeroot internal error: payload not recognized! -libfakeroot internal error: payload not recognized! GNUmakefile:27: warning: overriding recipe for target 'sngl_to_dbl' ../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl' GNUmakefile:27: warning: overriding recipe for target 'dbl_to_sngl' @@ -9484,20 +9444,20 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo corresponding to these libraries: >> NWCHEM_CONFIG echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG @@ -9520,21 +9480,21 @@ for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input nwxc_eval_df nwxc_eval_df2 nwxc_eval_df3 nwxc_get_cam nwxc_get_disp nwxc_getvals nwxc_getwght nwxc_has_2nd nwxc_has_cam nwxc_has_disp nwxc_has_hfx nwxc_has_mp2c nwxc_has_xc nwxc_init nwxc_input nwxc_is_gga nwxc_is_lda nwxc_is_mgga nwxc_is_on nwxc_print nwxc_print_nwpw nwxc_reset_rho_tolerance nwxc_rtdb_delete nwxc_rtdb_load nwxc_rtdb_store nwxc_vdw3_dftd3 nwxc_wght_hfx nwxc_wght_mp2c raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand wfn1_input wfn1_task_energy xtb_energy xtb_energy_gradient xtb_input; do \ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG -echo "# Request modules from user: pnnl" >> nwchem_config.h echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h +echo The following subdirectories are built: >> NWCHEM_CONFIG cat util_module_avail_F.end >> ../util/util_module_avail.F -echo corresponding to these libraries: >> NWCHEM_CONFIG +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h +echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG +echo corresponding to these libraries: >> NWCHEM_CONFIG echo "CONFIG_LIBS = " >> nwchem_config.h +echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldimqm -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lfcidump -lpfft -lgradients -lgwmol -lhessian -lmcscf -lmm -lmoints -lmp2 -lnwdft -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -loptim -lperfm -lprepar -lproperty -lnwpython -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG echo >> NWCHEM_CONFIG echo The following directories are excluded from the build: >> NWCHEM_CONFIG echo develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb >> NWCHEM_CONFIG @@ -11096,6 +11056,15 @@ Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... +Compiling geom_getsym.F... +geom_freeze.F:54:49: + + 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then + | 2 +...... + 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). geom_numcore.F:107:51: 100 | if(rtdb_get(rtdb, key, mt_int, 1, num_elem)) then @@ -11112,15 +11081,6 @@ 112 | if(rtdb_get(rtdb, key, mt_int, num_elem, numfrz)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling geom_getsym.F... -geom_freeze.F:54:49: - - 50 | if (rtdb_get(rtdb, a_name , MT_LOG, 1, status)) then - | 2 -...... - 54 | else if (rtdb_get(rtdb, c_name, MT_INT, 1, ncore)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' geom_getsym.F:87:16: @@ -11173,21 +11133,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4587:12: 4587 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -11223,6 +11168,21 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4125:72: 4125 | return @@ -11428,14 +11388,11 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb_f2c.c... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' -context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] - 135 | static void context_print() - | ^~~~~~~~~~~~~ rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; @@ -11448,6 +11405,9 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ +context.c:135:13: warning: 'context_print' defined but not used [-Wunused-function] + 135 | static void context_print() + | ^~~~~~~~~~~~~ rtdb_seq.c: In function 'ma_print': rtdb_seq.c:137:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 137 | nprint += fprintf(file, "%d ", ((Integer *) p)[i]); @@ -11584,42 +11544,6 @@ 247 | if (.not.rtdb_put(rtdb,'xtb:verb',mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task.F:180:50: - - 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) - | 1 -...... - 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling task_num_grad.F... -task_gradient.F:560:50: - - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_gradient.F:66:57: - - 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_hessian.F:302:72: - - 302 | end - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_hessian.F:166:20: - - 166 | logical status, ignore, numerical, analytic - | ^ -note: 'status' was declared here -Compiling task_vscf.F... task_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11660,16 +11584,44 @@ 467 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl, 3, dipole)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling task_property.F... -Compiling task_dntmc.F... -task_optimize.F:160:63: +task.F:180:50: - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) + | 1 ...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 582 | if (.not.rtdb_get(rtdb,'task:shell range',mt_int,3,range)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling task_num_grad.F... +task_gradient.F:560:50: + + 320 | $ numerical)) numerical = .false. + | 2 +...... + 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_gradient.F:66:57: + + 66 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 567 | if (.not. rtdb_put(rtdb, 'task:dipole', mt_dbl,3,dipole(1))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_hessian.F:302:72: + + 302 | end + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_hessian.F:166:20: + + 166 | logical status, ignore, numerical, analytic + | ^ +note: 'status' was declared here +Compiling task_vscf.F... +Compiling task_property.F... +Compiling task_dntmc.F... Compiling task_bsse.F... task_dntmc.F:77:61: @@ -11679,6 +11631,15 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_jefftce.F... +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -11695,9 +11656,7 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_jefftce.F... Compiling task_ncc.F... -Compiling task_rfcf.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11714,6 +11673,7 @@ 506 | if (.not. rtdb_put(rtdb,'scf:converged',mt_log,1,.false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling task_rfcf.F... Compiling task_gwmol.F... task_rfcf.F:117:61: @@ -11823,12 +11783,12 @@ note: 'lgth' was declared here Compiling sym_grp_name.F... Compiling sym_ap_cart.F... +Compiling sym_cent_map.F... sym_vec_sym.F:99:36: 99 | integer isphcart, i_nbf_per_sh | ^ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] -Compiling sym_cent_map.F... Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... @@ -11852,8 +11812,6 @@ Compiling sym_inv_op.F... Compiling sym_mo_adapt.F... Compiling sym_g_sym.F... -Compiling wrcell.F... -Compiling dctr.f... sym_bs_irrep.F:165:72: 165 | n = n + nbf_per_ir(ir) @@ -11864,10 +11822,10 @@ 25 | integer class, op, ir, itrace, i | ^ note: 'itrace' was declared here +Compiling wrcell.F... +Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... -Compiling sym_mol.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -11875,6 +11833,8 @@ 324 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling sym_mol.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' Compiling sym_sym.F... Compiling sym_mo_ap_op.F... Compiling sym_bas_op.F... @@ -11908,14 +11868,6 @@ Compiling ga_orth_vec.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... -ga_ran_fill.F:40:53: - - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 -...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling ga_list.F... ga_iter_diag.F:377:72: @@ -11927,6 +11879,19 @@ 83 | logical converged | ^ note: 'converged' was declared here +ga_ran_fill.F:40:53: + + 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) + | 2 +...... + 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_it_proj.F... +Compiling ga_screen.F... +Compiling ga_get_diag.F... +Compiling fortchar.c... +Compiling seq_output.F... util_sgroup.F:168:54: 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) @@ -11935,11 +11900,6 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ga_it_proj.F... -Compiling ga_screen.F... -Compiling ga_get_diag.F... -Compiling fortchar.c... -Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... @@ -11962,9 +11922,6 @@ Compiling sread.F... Compiling swrite.F... Compiling banner.f... -Compiling util_print.F... -cp util_v_stub.F util_version.F -Compiling util_module_avail.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -11973,6 +11930,9 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +Compiling util_print.F... +Compiling util_module_avail.F... +cp util_v_stub.F util_version.F Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -11986,6 +11946,9 @@ Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... +Compiling ga_trace_dg.F... +Compiling lcopy.f... +Compiling util_legal.F... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -12006,10 +11969,6 @@ 61 | Logical Status, DoSplit | ^ note: 'dosplit' was declared here -Compiling ga_trace_dg.F... -Compiling lcopy.f... -Compiling util_legal.F... -Compiling util_file_name.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -12018,10 +11977,12 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... +Compiling util_file_unlink.c... util_legal.F:335:16: 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -12032,8 +11993,9 @@ 316 | integer len_newchr | ^ note: 'len_newchr' was declared here -Compiling util_file_unlink.c... Compiling util_system.c... +Compiling util_sleep.c... +Compiling util_rtdb_state.F... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -12041,9 +12003,6 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -Compiling util_sleep.c... -Compiling util_rtdb_state.F... -Compiling ecce_print.c... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -12051,6 +12010,7 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ +Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.F... @@ -12069,7 +12029,6 @@ Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... -Compiling moeig_read.F... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -12078,6 +12037,8 @@ 122 | call ecce_print1(csym, mt_int, sym, nmo) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling moeig_read.F... +Compiling util_debug.c... nw_inp_from_file.F:46:72: 46 | end @@ -12088,6 +12049,7 @@ 1 | logical function nw_inp_from_character(rtdb, string) | ^ note: '__result_nw_inp_from_characte' was declared here +Compiling util_erf.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -12096,7 +12058,6 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_debug.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -12129,8 +12090,6 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling util_erf.F... -Compiling util_cflush.c... bgj.F:399:60: 69 | & 1, itype)) then @@ -12139,6 +12098,7 @@ 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling util_cflush.c... Compiling util_ascii_plot.F... moeig_read.F:69:45: @@ -12153,7 +12113,6 @@ Compiling ga_lkain_ext.F... Compiling ma_print.F... Compiling freeze_input.F... -Compiling ga_extra.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -12162,6 +12121,7 @@ 83 | if(.not. rtdb_put(rtdb, key, mt_int, 1, num_elem)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ga_extra.F... Compiling util_test.F... Compiling util_ga_test.F... Compiling util.c... @@ -12314,6 +12274,7 @@ 890 | call ga_matmul_patch('n','n', (1d0,0d0), (0d0,0d0), | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling util_dra_test.F... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -12330,22 +12291,6 @@ 1594 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:891:52: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:891:68: - - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 -...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -12362,6 +12307,22 @@ 54 | call ga_put(g_a,i, i, j, j, znumber, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +util_ga_test.F:891:52: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:891:68: + + 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 1 +...... + 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). util_ga_test.F:975:25: 975 | call ga_scale(g_a, factor) @@ -12402,10 +12363,8 @@ 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -Compiling util_dra_test.F... Compiling util_eaf_test.F... Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -12430,6 +12389,7 @@ 272 | call ga_add(1d0, g_a, -1d0, g_b, g_b) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling ga_lkain_2cpl3.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -12464,6 +12424,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling util_io.F... Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -12496,8 +12458,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_ma.F... -Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... Compiling util_nwsort.F... @@ -12506,6 +12466,15 @@ Compiling util_units.F... Compiling util_align.F... Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +./util_scalapack_info.bash +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... ga_lkain_2cpl3.F:1025:14: 1025 | if (debug1) then @@ -12516,15 +12485,6 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here -Compiling util_fadvise.c... -./util_scalapack_info.bash -Compiling ga_conjg.F... -Compiling nwmolden.F... -Compiling ao_1prdm_read.F... -Compiling ao_1prdm_write.F... -Compiling util_strips.F... -Compiling util_poltensor.F... -Compiling util_mygop.F... Compiling util_isnan.c... Compiling util_blasthreads.F... Compiling util_gpu_affinity.F... @@ -12614,22 +12574,23 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling md5wrap.c... Compiling md5.c... -/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/aarch64-linux-gnu/openmpi/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... Compiling dabsmax.F... Compiling dfill.F... -Compiling mabyte_fill.F... Compiling ifill.f... +Compiling mabyte_fill.F... Compiling zfill.f... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12638,12 +12599,16 @@ 134 | call ifill(ndo, 0, unpacked(i2-base), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(2)/INTEGER(1)). -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a md5wrap.o md5.o Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... Compiling util_rsg.f... +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling stpr_sjacobi.F... +Compiling util_memcpy.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12654,11 +12619,6 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -Compiling util_memcpy.c... -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling ga_accback.c... Compiling ga_asymmetr.c... Compiling util_gnxtval.c... @@ -12677,13 +12637,12 @@ | ^ note: '__result_nxtask0' was declared here Compiling util_eri_cholesky.F... -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_test_cholesky.F... Compiling util_sillysort.F... +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] Compiling util_talker.c... Compiling icopy.f... Compiling dsum.f... -Compiling dgefa.f... util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -12692,6 +12651,7 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling dgefa.f... Compiling zsum.f... util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] @@ -12763,64 +12723,6 @@ Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... -b_ortho.c: In function 'b_ortho': -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ -pscale.c: In function 'pscale_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ ci_entry.c: In function 'ci_entry': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -12909,8 +12811,6 @@ | | | | int Integer {aka long int} | %ld -mgscs.c: In function 'mgscs': -clustrfix.c: In function 'clustrfix_': ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -12923,61 +12823,18 @@ | | | | int Integer {aka long int} | %ld -pstein5.c: In function 'pstein5': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:414:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 414 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:418:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 418 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 420 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -12990,38 +12847,12 @@ | | | | int Integer {aka long int} | %ld -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} ci_entry.c:428:28: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 428 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:432:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 432 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem\n", *me); | ~^ ~~~ @@ -13043,70 +12874,120 @@ ci_entry.c:444:23: warning: the comparison will always evaluate as 'false' for the pointer operand in 'mapvec + (sizetype)((long unsigned int)k * 8)' must not be NULL [-Waddress] 444 | if ( mapvec + k == NULL ) { | ^~ -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} ci_entry.c:446:44: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 446 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ ci_entry.c:447:30: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 447 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ | | - | Integer {aka long int} -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ -clustrfix.c: At top level: -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ peigs_dlasq1.c: In function 'peigs_dlasq1': peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 33 | printf(" error in ylasq1 info = %d \n", *info ); @@ -13114,12 +12995,26 @@ | | | | int Integer {aka long int} | %ld +clustrxx5.c: In function 'clustrinv5_': peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 34 | sprintf( filename, "pdspevx.%d", me); | ~^ ~~ | | | | int Integer {aka long int} | %ld +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); | ~^ ~~~ @@ -13129,26 +13024,86 @@ peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} +mgscs.c: In function 'mgscs': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] 39 | fflush(file); | ^~~~~~~~~~~~ peigs_dlasq1.c:38:5: note: call to 'fclose' here 38 | fclose(file); | ^~~~~~~~~~~~ +chol_bcst.c: In function 'chol_pipe_bcast': +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ Compiling conjug22.c... -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ +clustrfix.c: In function 'clustrfix_': +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ Compiling de_sym.c... -Compiling exit.c... -de_sym.c: In function 'un_load': -de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] - 250 | Integer indx, jndx, j, k, icount; - | ^~~~~~ conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -13156,7 +13111,17 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ +de_sym.c: In function 'un_load': +de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] + 250 | Integer indx, jndx, j, k, icount; + | ^~~~~~ +Compiling exit.c... Compiling exit2.c... +Compiling forLL.c... +Compiling forLU.c... +Compiling gmax.c... +Compiling inverse.c... +Compiling lu_mxm2.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -13189,8 +13154,7 @@ | | | | int Integer {aka long int} | %ld -Compiling forLL.c... -Compiling forLU.c... +Compiling mapdif.c... exit2.c: In function 'l_exit_': exit2.c:61:39: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); @@ -13204,30 +13168,26 @@ | | | | int Integer {aka long int} | %ld -Compiling gmax.c... -Compiling inverse.c... -Compiling lu_mxm2.c... -Compiling mapdif.c... +inverse.c: In function 'pipe_bcst_prev_col': +inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 91 | Integer *junk, *ptr, k, isize; + | ^~~~~ +inverse.c: In function 'inverseL': +inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 225 | Integer length; + | ^~~~~~ Compiling mapdif1.c... Compiling matmax.c... -Compiling mdif2b.c... mapdif.c: In function 'mapdif_': +Compiling mdif2b.c... mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 77 | Integer me; | ^~ +Compiling mdiff1.c... mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -inverse.c: In function 'pipe_bcst_prev_col': -inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 91 | Integer *junk, *ptr, k, isize; - | ^~~~~ -inverse.c: In function 'inverseL': -inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 225 | Integer length; - | ^~~~~~ -Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... @@ -13277,6 +13237,7 @@ 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ Compiling mxm5x.c... +Compiling mxm88.c... memreq_f.c: In function 'fmemreq_': memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); @@ -13290,11 +13251,41 @@ | | | | int Integer {aka long int} | %ld -Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... Compiling ortho.c... Compiling pdspev_c.c... +ortho.c: In function 'ortho': +ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 163 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} Compiling pdspevx.c... Compiling pdspgv_c.c... pdspev_c.c: In function 'pdspev': @@ -13365,114 +13356,6 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ -ortho.c: In function 'ortho': -ortho.c:162:44: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:54: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -ortho.c:162:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 162 | "Error in routine ortho m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 163 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c: In function 'pdspgv': -pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 320 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 353 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 387 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 229 | Integer i, j, k, isize, msize, me, nproc; - | ^~~~~ -Compiling pdspgvx.c... pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); @@ -13606,7 +13489,146 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +Compiling pdspgvx.c... Compiling pdsptri.c... +Compiling peigs_cmod.f... +pdspgv_c.c: In function 'pdspgv': +pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:319:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 320 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:352:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 352 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 353 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgv_c.c:386:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 386 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 387 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgv_c.c:406:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 406 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:432:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 432 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 229 | Integer i, j, k, isize, msize, me, nproc; + | ^~~~~ +Compiling pipe_fut.c... +Compiling pmmLSL.c... +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -13618,6 +13640,12 @@ | ~~ | | | Integer {aka long int} +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -13680,7 +13708,7 @@ | | | | int Integer {aka long int} | %ld -Compiling peigs_cmod.f... +Compiling pmmLUL.c... pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -13717,84 +13745,21 @@ | | | | int Integer {aka long int} | %ld -Compiling pipe_fut.c... -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -Compiling pmmLSL.c... -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pmmLUL.c... -Compiling pmmlsl2.c... pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ -Compiling pxerbla.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ +Compiling pmmlsl2.c... +Compiling pxerbla.c... +pmmLUL.c: In function 'pmmLUL': +pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; + | ^~~~~~ +Compiling qsort.c... pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -13802,11 +13767,6 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -Compiling qsort.c... -pmmLUL.c: In function 'pmmLUL': -pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; - | ^~~~~~ pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -13822,21 +13782,23 @@ Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... -Compiling sorteig.c... soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ -Compiling tred22.c... +Compiling sorteig.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling treesort3.c... +Compiling tred22.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ +Compiling treesort3.c... +Compiling tresid.c... +Compiling util.c... tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); @@ -13850,22 +13812,12 @@ | | | | int Integer {aka long int} | %ld -Compiling tresid.c... +Compiling xerbla.c... +Compiling mapchk.c... treesort3.c: In function 'reduce_list3': treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] 109 | Integer *junk, k, num_indx; | ^~~~ -Compiling util.c... -Compiling xerbla.c... -Compiling mapchk.c... -mapchk.c: In function 'mapchk_': -Compiling pdiff.c... -mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] - 59 | for (indx = 0; indx < *n; indx++ ) - | ^~~ -mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' - 64 | iptr++; - | ^~~~ xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -13883,21 +13835,21 @@ | ~~~~~ | | | Integer {aka long int} +Compiling pdiff.c... tresid.c: In function 'tresid': -Compiling pgexit.c... tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] 118 | DoublePrecision t, derror, normA, ulp, dumb; | ^~~~ +Compiling pgexit.c... +mapchk.c: In function 'mapchk_': +mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] + 59 | for (indx = 0; indx < *n; indx++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ Compiling reducemap.c... Compiling pstebz10.c... -pgexit.c: In function 'pgexit': -pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); - | ~^ ~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pstebz11.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -13925,7 +13877,15 @@ | ~~~~~~~~~ | | | Integer {aka long int} +Compiling pstebz11.c... Compiling inv_it4.c... +pgexit.c: In function 'pgexit': +pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 85 | fprintf( stderr, " %s me = %d exiting via pgexit. \n", msg, mxmynd_() ); + | ~^ ~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling inv_it5.c... Compiling inv_it3.c... pstebz10.c: In function 'pstebz10_': @@ -13969,14 +13929,18 @@ 221 | char msg[35], *cptr; | ^~~~ Compiling r_ritz.c... -inv_it5.c: In function 'inv_it5': -inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 72 | DoublePrecision xj, sep; - | ^~~ inv_it4.c: In function 'inv_it4': inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 78 | DoublePrecision xj, sep; | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +inv_it5.c: In function 'inv_it5': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ +Compiling gdot.F... r_ritz.c: In function 'r_ritz_': r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; @@ -13984,10 +13948,10 @@ r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] 32 | DoublePrecision *dptr, *dscrat; | ^~~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -Compiling gdot.F... +clustrf5.c: In function 'clustrf5_': +clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] + 188 | DoublePrecision ortol, xj, sepfine; + | ^~~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -14000,10 +13964,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -clustrf5.c: In function 'clustrf5_': -clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] - 188 | DoublePrecision ortol, xj, sepfine; - | ^~~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -14039,6 +13999,8 @@ Compiling types1.f... Compiling xerbl2.f... Compiling menode.f... +Compiling pairup.f... +Compiling xstop.f... neblw2.F:123:72: 123 | RETURN @@ -14049,8 +14011,6 @@ 35 | INTEGER FUNCTION NEBLW2(N, V, D, E, WORK, INFO ) | ^ note: '__result_neblw2' was declared here -Compiling pairup.f... -Compiling xstop.f... dstebz3.F:501:18: 501 | IF( GU.LT.WL ) THEN @@ -14176,33 +14136,6 @@ | ~~ | | | Integer {aka long int} -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld pdspevx_f.c: In function 'pdspevx_': pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -14230,6 +14163,34 @@ | | | | int Integer {aka long int} | %ld +pdspev_f.c: In function 'pdspev_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspev_f.c:159:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 159 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx_f.c: In function 'pdspgvx_': pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -14241,6 +14202,27 @@ | ~~ | | | Integer {aka long int} +pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 180 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +bortho_f.c: In function 'bortho_': pdspgv_f.c:159:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -14251,13 +14233,6 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -bortho_f.c: In function 'bortho_': bortho_f.c:120:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -14268,6 +14243,12 @@ | ~~ | | | Integer {aka long int} +pdspgv_f.c:172:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 172 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld bortho_f.c:120:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -14278,6 +14259,12 @@ | ~~ | | | Integer {aka long int} +pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld bortho_f.c:120:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 120 | "Error in routine bortho_. m (=%d) < n (=%d). me = %d \n", | ~^ @@ -14288,33 +14275,6 @@ | ~~ | | | Integer {aka long int} -pdspgvx_f.c: In function 'pdspgvx_': -pdspgvx_f.c:179:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspgvx_f.c:179:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 179 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 180 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx_f.c:192:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 192 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld Compiling sonenorm_f.c... Compiling tresid_f.c... Compiling choleski_f.c... @@ -14470,6 +14430,7 @@ Compiling int_acc.F... Compiling int_canon.F... Compiling int_chk_init.F... +Compiling int_chk_sh.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -14484,7 +14445,6 @@ :11:0: note: this is the location of the previous definition -Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... @@ -14492,6 +14452,8 @@ Compiling int_l1eh1.F... Compiling int_l1eke.F... Compiling int_l1eov.F... +Compiling int_l1epe.F... +Compiling int_l2e2c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -14500,9 +14462,9 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l1epe.F... -Compiling int_l2e2c.F... Compiling int_l2e3c.F... +Compiling int_lgen1e.F... +Compiling int_mem.F... exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14511,8 +14473,6 @@ 71 | if (.not. rtdb_get(rtdb,'int:mem2emax',Mt_Int,1,mem2emax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling int_lgen1e.F... -Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... Compiling int_nint.F... @@ -14524,7 +14484,6 @@ 315 | if (Li.eq.-1) i_gen = i_gen_save | ^ Warning: 'i_gen_save' may be used uninitialized [-Wmaybe-uninitialized] -Compiling intd_1eh1.F... int_mpole.F:103:24: 103 | integer i_gen_save, j_gen_save @@ -14540,9 +14499,7 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling intd_1eov.F... -Compiling intd_1eke.F... -Compiling int_1er.F... +Compiling intd_1eh1.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save @@ -14553,6 +14510,9 @@ 88 | integer i_gen_save | ^ note: 'i_gen_save' was declared here +Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... @@ -14584,8 +14544,18 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intbd_init4c.F... Compiling intbd_2e4c.F... +intd_init.F:368:50: + + 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... +Compiling intd_mpolel.F... +Compiling intdd_1eh1.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -14602,16 +14572,6 @@ 293 | call ycopy((3*nint_s),0.0d00,0, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intd_mpolel.F... -intd_init.F:368:50: - - 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intdd_1eh1.F... Compiling intdd_1eov.F... intbdd_2e4c.F:236:25: @@ -14629,11 +14589,6 @@ Compiling intp_1eov.F... Compiling intp_1epe.F... Compiling intp_2e2c.F... -Compiling intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -14642,6 +14597,11 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_2e3c.F... +Compiling intp_mpole.F... +Compiling intp_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... intp_mpole.F:203:72: @@ -14667,7 +14627,6 @@ Compiling intpd_1eke.F... Compiling intpd_1eov.F... Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -14678,6 +14637,7 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here +Compiling intpd_2e2c.F... Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... @@ -14739,6 +14699,7 @@ Compiling hf2mkr.F... Compiling hf2oi.f... Compiling hf3OIs.f... +Compiling hfabc.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -14749,7 +14710,6 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here -Compiling hfabc.f... Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... @@ -14999,7 +14959,6 @@ Compiling d_datlog.F... Compiling spec_calcint.F... Compiling spec_destiny.F... -Compiling memoha.F... big_service.F:805:72: 805 | s=zero @@ -15010,391 +14969,307 @@ 805 | s=zero | ^ note: 'zero' was declared here -spec_calcint.F:102:72: - - 102 | call doblock2(ibl,bl(ijblock),idoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: - - 106 | call doblock2(kbl,bl(klblock),jdoit) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:111:72: - - 111 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: +Compiling memoha.F... +amshift.F:82:72: - 114 | * isbdo,bl(isbl_split) ) + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:114:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: - 114 | * isbdo,bl(isbl_split) ) + 141 | * bl(indxx),lni*lnj,lnk*lnl) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:126:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: - 126 | call get_nparts(isupb,bl(isbl_part),nparts) + 168 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: - 134 | * bl(isbl_copy) ) + 180 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: - 134 | * bl(isbl_copy) ) + 195 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: - 136 | * bl(isbl_copy),maxsize) + 219 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: - 136 | * bl(isbl_copy),maxsize) + 251 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 299 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 158 | * bl(ijpres2),bl(klpres2) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 180 | * ibl,bl(ijblock),igo_back ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:180:72: +Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 180 | * ibl,bl(ijblock),igo_back ) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:255:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: +Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 379 | * isbl_size,isbl_point) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:379:72: - - 379 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +texas_hf.F:470:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: - - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:386:72: +texas_hf.F:470:72: - 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 406 | * bl(isymm),nblspec) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:406:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 406 | * bl(isymm),nblspec) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:551:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1404 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1404:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1404 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1455 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1455:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1455 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1459 | * bl(map_n0), nbls_n0) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1459:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 1459 | * bl(map_n0), nbls_n0) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 893 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:893:72: +texas_hf.F:504:72: - 893 | * isbl_size,isbl_point) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 897 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:897:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 897 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1793 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1793:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1793 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1815 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1815:72: - - 1815 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: +texas_hf.F:512:72: - 1819 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1819:72: - - 1819 | * bl(map_n0), nbls_n0) - | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: - - 1237 | * isbl_size,isbl_point) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1237:72: +texas_hf.F:512:72: - 1237 | * isbl_size,isbl_point) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: - 1241 | * bl(map_n0), nbls_n0) + 512 | * bl(isbl_split),isplit ) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 1241 | * bl(map_n0), nbls_n0) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) | 1 -Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:2234:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:41:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1456:72: 1456 | * bl(indx), ijenx,klenx) @@ -15405,11 +15280,6 @@ 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1491:72: 1491 | * bl(indx), ijenx,klenx) @@ -15425,21 +15295,11 @@ 1519 | * bl(indx), ij3b,kl3b) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1531:72: 1531 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1543:72: 1543 | * bl(indx)) @@ -15520,11 +15380,6 @@ 733 | * bl(idx2),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:748:72: 748 | * bl(idx1),bl(indx),ij3b,kl3b) @@ -15560,11 +15415,6 @@ 773 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) @@ -15575,11 +15425,6 @@ 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) assemblx.F:785:72: 785 | * bl(idx1),bl(idx2),bl(indx)) @@ -15590,21 +15435,11 @@ 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:797:72: 797 | * bl(idx1),bl(idx2),bl(indx)) @@ -15615,21 +15450,6 @@ 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) assemblx.F:809:72: 809 | * bl(idx1),bl(idx2),bl(indx)) @@ -15640,11 +15460,6 @@ 809 | * bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) assemblx.F:824:72: 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15690,11 +15505,6 @@ 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:857:72: 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) @@ -15725,6 +15535,91 @@ 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: + + 55 | * bl(ibuf2),bl(indx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:64:72: + + 64 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:69:72: + + 69 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:76:72: + + 76 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:81:72: + + 81 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:91:72: + + 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:96:72: + + 96 | * bl(iaax),bl(ibbx),bl(iccx)) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) spec_block.F:41:72: 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) @@ -15765,293 +15660,358 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:55:72: - - 55 | * bl(ibuf2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:64:72: +Compiling precalc2.F... +spec_calcint.F:102:72: - 64 | * bl(iaax),bl(ibbx),bl(iccx)) + 102 | call doblock2(ibl,bl(ijblock),idoit) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:69:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: - 69 | * bl(iaax),bl(ibbx),bl(iccx)) + 106 | call doblock2(kbl,bl(klblock),jdoit) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:76:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 76 | * bl(iaax),bl(ibbx),bl(iccx)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:81:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:111:72: - 81 | * bl(iaax),bl(ibbx),bl(iccx)) + 111 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:91:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 91 | * bl(iaax),bl(ibbx),bl(iccx),bl(iexpo)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:96:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 96 | * bl(iaax),bl(ibbx),bl(iccx)) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling precalc2.F... -Compiling prepint.F... -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:114:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 114 | * isbdo,bl(isbl_split) ) | 1 -Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:126:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 -Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 134 | * bl(isbl_copy) ) | 1 -Warning: Type mismatch in argument 'kcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:436:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'lcstxs' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 136 | * bl(isbl_copy),maxsize) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:158:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: - - 470 | * bl(iqorder),bl(isblpoin) ) - | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:180:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 180 | * ibl,bl(ijblock),igo_back ) | 1 -Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 485 | * bl(iqorder),ngcont) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:485:72: +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 485 | * bl(iqorder),ngcont) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:493:72: +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nblok1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:255:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:379:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 379 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:386:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:406:72: + + 406 | * bl(isymm),nblspec) + | 1 +Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'ipres' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:551:72: + + 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) + | 1 +Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1404:72: + + 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +spec_calcint.F:1404:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 1404 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: - 512 | * bl(isbl_split),isplit ) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1455:72: - 512 | * bl(isbl_split),isplit ) + 1455 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 512 | * bl(isbl_split),isplit ) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1459:72: - 512 | * bl(isbl_split),isplit ) + 1459 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:893:72: - 512 | * bl(isbl_split),isplit ) + 893 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +spec_calcint.F:893:72: - 512 | * bl(isbl_split),isplit ) + 893 | * isbl_size,isbl_point) + | 1 +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:897:72: + + 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +spec_calcint.F:897:72: - 512 | * bl(isbl_split),isplit ) + 897 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 512 | * bl(isbl_split),isplit ) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1793:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1793 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1815:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 1815 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +spec_calcint.F:1815:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1815 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1819:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 1819 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1237:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 1237 | * isbl_size,isbl_point) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 1241 | * bl(map_n0), nbls_n0) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: +Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: + + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +Compiling prepint.F... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -16075,6 +16035,21 @@ 1159 | common /ganz/ lcore,iov,last,nganz(67) | 1 Warning: Named COMMON block 'ganz' at (1) shall be of the same size as elsewhere (560 vs 672 bytes) +texas_face.F:523:25: + + 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) +texas_face.F:1757:25: + + 1757 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) +texas_face.F:1917:25: + + 1917 | common /ctxs_index/ maxsh,ifp,inx(1) + | 1 +Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -16120,11 +16095,6 @@ 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:523:25: - - 523 | common /ctxs_index/ maxsh,ifp,inx(mxsh) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (1520016 vs 24 bytes) precalc2.F:351:72: 351 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) @@ -16160,16 +16130,6 @@ 1390 | * nij_uniqe,bl(ij_uniqe_p),nkl_uniqe,bl(kl_uniqe_p)) | 1 Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) -texas_face.F:1757:25: - - 1757 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) -texas_face.F:1917:25: - - 1917 | common /ctxs_index/ maxsh,ifp,inx(1) - | 1 -Warning: Named COMMON block 'ctxs_index' at (1) shall be of the same size as elsewhere (24 vs 1520016 bytes) Compiling lab_reorder.F... Compiling rt123.F... Compiling shells.F... @@ -16276,55 +16236,15 @@ | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) Compiling missing.f... -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1524:24: - - 1524 | est_ip=1.0d0 - | ^ -note: 'est_ip' was declared here -precalc2.F:1621:72: - - 1621 | fctsp= abs( est_is*est_jp ) - | ^ -Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1523:24: - - 1523 | est_is=csi - | ^ -note: 'est_is' was declared here -precalc2.F:1623:72: - - 1623 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1549:24: - - 1549 | est_jp=1.0d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:1628:72: - - 1628 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:1606:25: - - 1606 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here Compiling texas_stubs.F... texas_stubs.F:7:0: 7 | #define USE_TEXAS Warning: "USE_TEXAS" redefined +Compiling uniq_pairs.F... :11:0: note: this is the location of the previous definition -Compiling uniq_pairs.F... uniq_pairs.F:73:72: 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) @@ -16347,7 +16267,6 @@ Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) Compiling transfor.F... Compiling gencon.f... -Compiling derivat.F... gencon.f:352:72: 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) @@ -16363,40 +16282,49 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -trobsa.F:292:72: +precalc2.F:1623:72: - 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:329:72: + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1524:24: - 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: + 1524 | est_ip=1.0d0 + | ^ +note: 'est_ip' was declared here +precalc2.F:1621:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: + 1621 | fctsp= abs( est_is*est_jp ) + | ^ +Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1523:24: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: + 1523 | est_is=csi + | ^ +note: 'est_is' was declared here +precalc2.F:1623:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: + 1623 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1549:24: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) - | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) + 1549 | est_jp=1.0d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:1628:72: + + 1628 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:1606:25: + + 1606 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here +Compiling derivat.F... +Compiling convert.f... +Compiling test_calc2.f... precalc2.F:579:72: 579 | fctpp= abs( est_ip*est_jp ) @@ -16427,6 +16355,38 @@ 562 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here +Compiling screened_op.F... +Compiling trobsa.F... +trobsa.F:292:72: + + 292 | call find_unstable(stable,nbls1, bl(iq_u),nbls1_u) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:329:72: + + 329 | call copy_unstable_1(nbls1,bl(iq_u),nbls1_u,bl(irys),bl(iconst)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:348:72: + + 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:364:72: + + 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:372:72: + + 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +trobsa.F:382:72: + + 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + | 1 +Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) spec_destiny.F:341:72: 341 | icfx(integ_n0)=iix(1) @@ -16631,7 +16591,6 @@ Compiling ecp_c2srecur.f... Compiling ecp_cart_xpd.F... Compiling ecp_contract.f... -Compiling ecp_cstrans.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -16640,6 +16599,8 @@ 117 | call ycopy (n_n*ind_m,tmp,1,coef(1,ind_s),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling ecp_cstrans.F... +Compiling ecp_down_m.f... ecp_c2snorm.F:42:72: 42 | wa = wa/sqrt(wb*wc) @@ -16650,15 +16611,14 @@ 20 | double precision wa,wb,wc,zero,half | ^ note: 'wa' was declared here -Compiling ecp_down_m.f... Compiling ecp_gaussq.f... Compiling ecp_init_c2s.F... Compiling ecp_init_con.F... Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... -Compiling ecp_matpi.F... Compiling ecp_integral.F... +Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... @@ -16687,6 +16647,11 @@ Compiling ecp_skipint.F... Compiling ecp_t1_Q3asy.F... Compiling ecp_t1_Q3int.F... +Compiling ecp_t1_Q3pow.F... +Compiling ecp_t1_Q4int.F... +Compiling ecp_t2_init3.f... +Compiling ecp_t2_init4.f... +Compiling ecp_t2_p3pow.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16697,11 +16662,6 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here -Compiling ecp_t1_Q3pow.F... -Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init3.f... -Compiling ecp_t2_init4.f... -Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... Compiling ecp_ind_var.f... Compiling ecp_gradient.F... @@ -16732,8 +16692,8 @@ Compiling hnd_set_acc.F... Compiling hnd_stvint.F... Compiling hnd_sxyz.F... -Compiling hnd_txyz.F... Compiling hnd_initd.F... +Compiling hnd_txyz.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... hnd_sxyz.F:18:52: @@ -16775,7 +16735,6 @@ Compiling hnd_giao_1emem.F... Compiling hnd_giao_2emem.F... Compiling hnd_giagnm.F... -Compiling hnd_giaspd.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16856,6 +16815,7 @@ 129 | 2 b00(ig,m )*gnm(ig,1,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_giaspd.F... hnd_giagnm.F:132:31: 124 | do 180 m=2,mmax-1 @@ -16941,16 +16901,11 @@ Compiling zora_input.F... Compiling x2c_input.F... Compiling rel_oneld.F... +Compiling rel_oneld_cosmo.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld.F:14:19: - - 14 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -Compiling rel_oneld_cosmo.F... -Compiling rel_2e4cd_sf.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16959,6 +16914,11 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +rel_oneld.F:14:19: + + 14 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space +Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... @@ -17025,13 +16985,14 @@ Compiling denat.F... Compiling hamild.F... Compiling outpud.F... -Compiling atomd.F... Compiling teigd.F... +Compiling atomd.F... Compiling denmad.F... Compiling jacod.F... Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... +Compiling densid.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -17040,11 +17001,11 @@ 132 | if (.not.rtdb_get(rtdb,'atomscf:z',mt_dbl,num_z,z)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling densid.F... Compiling densid_z.F... Compiling oeigd.F... Compiling shalfd.F... Compiling trafsd.F... +Compiling creded.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -17055,7 +17016,6 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here -Compiling creded.F... Compiling square.F... Compiling tramad.F... Compiling datoms.F... @@ -17088,22 +17048,6 @@ Compiling schwarz_init.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... -scf_input.F:52:60: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -scf_input.F:79:64: - - 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) - | 2 -...... - 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -17120,6 +17064,22 @@ 248 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +scf_input.F:52:60: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 52 | if (.not. rtdb_put(rtdb, 'scf:maxiter', mt_int, 1, maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +scf_input.F:79:64: + + 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) + | 2 +...... + 79 | if (.not.rtdb_put(rtdb,'scf:level shift info',MT_DBL,6,shifts)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling schwarz_pr.F... Compiling ga_orth_mos.F... scf_lindep.F:69:51: @@ -17155,8 +17115,6 @@ Compiling matrix_exp.F... Compiling scf_pstat.F... Compiling schwarz_max.F... -Compiling movecs_proj.F... -Compiling movecs_rotate.F... int_1e_ga.F:706:72: 706 | ocache=ocache_save @@ -17167,8 +17125,7 @@ 625 | logical ocache_save | ^ note: 'ocache_save' was declared here -Compiling movecs_molden.F... -Compiling ao_fock_2e.F... +Compiling movecs_proj.F... int_1e_ga.F:423:72: 423 | ocache=ocache_save @@ -17179,6 +17136,12 @@ 208 | logical ocache_save | ^ note: 'ocache_save' was declared here +Compiling movecs_rotate.F... +Compiling movecs_molden.F... +Compiling ao_fock_2e.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -17187,8 +17150,6 @@ 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_lock.F... -Compiling fock_2e.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -17205,6 +17166,7 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling fock_2e_a.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -17213,8 +17175,6 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_et.F... -Compiling fock_2e_a.F... Compiling print_aoints.F... fock_2e.F:111:49: @@ -17271,6 +17231,8 @@ Compiling scf_vec_guess.F... Compiling rohf.F... Compiling rohf_nr_sol.F... +Compiling rohf_wrap.F... +Compiling rohf_canon.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -17367,69 +17329,10 @@ 341 | if (.not. ga_destroy(g_tmp2)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling rohf_wrap.F... -Compiling rohf_canon.F... Compiling rohf_k2cf.F... Compiling rohf_precon.F... Compiling rohf_shift.F... Compiling rohf_step.F... -Compiling rohf_rotate.F... -vectors.F:1308:40: - - 1302 | ierr = eaf_read(unitno, offset, len1,lgth) - | 2 -...... - 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:1162:41: - - 1156 | ierr = eaf_write(unitno, offset, len1,lgth) - | 2 -...... - 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). -vectors.F:195:43: - - 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors.F:77:41: - - 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) - | 1 -...... - 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -vectors.F:851:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 851 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:868:22: - - 575 | call ga_inquire(g_vecs, type, dim1, dim2) - | 2 -...... - 868 | call ga_inquire(g_a, type, nrow, ncol) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors.F:952:50: - - 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then - | 2 -...... - 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -17486,6 +17389,63 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 +...... + 1308 | ierr = eaf_read(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:1162:41: + + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 +...... + 1162 | ierr = eaf_write(unitno, offset, gtitle(1:len1),lgth) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(*)/INTEGER(8)). +vectors.F:195:43: + + 195 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, ddblsize*nbf, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vectors.F:77:41: + + 77 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nmo, inntsize*nsets, 0) + | 1 +...... + 1358 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +vectors.F:851:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 851 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:868:22: + + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 +...... + 868 | call ga_inquire(g_a, type, nrow, ncol) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors.F:952:50: + + 402 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) then + | 2 +...... + 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling rohf_rotate.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -17538,6 +17498,7 @@ Compiling rohf_hessv2.F... Compiling rohf_dens.F... Compiling movecs_phase.F... +Compiling riscf_fock.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -17546,8 +17507,6 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_fock.F... -Compiling riscf_init.F... scf_get_info.F:363:58: 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) @@ -17556,6 +17515,9 @@ 550 | $ MT_LOG, 1, okeep)) okeep = .false. | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17596,7 +17558,6 @@ 332 | $ g_movec, 1, nbf, ooff, oend, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_list.F... rohf_hessv2.F:333:17: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -17669,10 +17630,17 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling riscf_tidy.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... +riscf_trans.F:96:61: + + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 +...... + 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rohf_scat.F... Compiling uhf.F... riscf_list.F:101:40: @@ -17682,14 +17650,6 @@ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling uhf_hessv.F... Compiling fock_2e_rep.F... -riscf_trans.F:96:61: - - 64 | call ga_get (g_indx, i, i, j, j, indx, 1) - | 2 -...... - 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling uhf_hessv2.F... Compiling print_integ_list.F... rohf_scat.F:124:35: @@ -17745,6 +17705,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling rohf_lagr.F... +Compiling rohf_diis.F... +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... vectors.F:997:72: 997 | end @@ -17755,11 +17719,8 @@ 873 | logical function movecs_converged(rtdb, basis, scftype, filename) | ^ note: '__result_movecs_converged' was declared here -Compiling rohf_diis.F... -Compiling rhf_fock.F... -Compiling multipole.F... -Compiling ga_mat_to_vec.F... Compiling movecs_frag.F... +Compiling localize.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -17781,10 +17742,8 @@ 174 | call rohf_errvec( g_fock, g_movecs, g_over, g_xorth, | 1 Warning: Rank mismatch in argument 'g_vecs' at (1) (scalar and rank-1) -Compiling localize.F... Compiling int_dip_ga.F... Compiling fock_xc.F... -Compiling fock_j_fit.F... movecs_frag.F:84:63: 56 | $ call errquit('movecs_fragment: no fragment info?',0, @@ -17793,6 +17752,7 @@ 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling fock_j_fit.F... Compiling rohf_jkfac.F... Compiling uhf_jkfac.F... fock_xc.F:117:54: @@ -17845,14 +17805,14 @@ 444 | call nga_copy_patch('N',g_dens,alo,ahi,g_dens1,blo,bhi) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv3.F... +Compiling fock_2e_cam.F... +Compiling ga_get2eri.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling rohf_hessv3.F... -Compiling fock_2e_cam.F... -Compiling ga_get2eri.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17942,8 +17902,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17992,7 +17950,8 @@ 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_hessv3_ext.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -18041,11 +18000,6 @@ 890 | & g_dpv,blo,bhi) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -rohf_hessv3.F:69:17: - - 69 | $ pflg, g_movecs, oskel, noskew, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:78:24: 78 | call ga_get(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -18054,6 +18008,11 @@ 481 | call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_hessv3.F:69:17: + + 69 | $ pflg, g_movecs, oskel, noskew, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) localize.F:80:24: 80 | call ga_put(g_movecs,1,nbf,i,i,dbl_mb(k_c), 1) @@ -18124,6 +18083,7 @@ 867 | & 1.0d0, g_c, g_c, 0.0d0, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_hessv3_ext.F... Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... Compiling scf_dump_evp_input.F... @@ -18139,8 +18099,6 @@ | ^ note: 'dims' declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -18151,6 +18109,8 @@ 18 | integer :: funit | ^ note: 'funit' declared here +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -18191,7 +18151,6 @@ 2418 | & dims(3),chunk(3) | ^ note: 'dims' declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -18203,7 +18162,6 @@ Compiling comp4_ext.F... Compiling schwarz_sh.F... Compiling int2e_file.F... -Compiling ao_replicated.F... uhf_hessv2_ext.F:343:72: 343 | chunk(1) = dims(1) @@ -18214,6 +18172,8 @@ 303 | & dims(3),chunk(3) | ^ note: 'dims' declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +Compiling ao_replicated.F... fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -18257,13 +18217,14 @@ Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... -Compiling cart_trans.F... Compiling anlfit.F... +Compiling cart_trans.F... Compiling gauleg.f... Compiling solver.F... Compiling vsint.F... Compiling pot_shell.F... Compiling fastj_direct.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' Compiling fastj_range.f... Compiling newfmm.F... solver.F:1030:15: @@ -18306,6 +18267,22 @@ 999 | n4=n5 | ^ note: 'n5' was declared here +newfmm.F:1152:26: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +newfmm.F:1152:30: + + 999 | call ifill(ncells,.false.,log_mb(k_probe),1) + | 2 +...... + 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling potential.F... fastj.F:170:11: @@ -18323,23 +18300,7 @@ 1994 | $ 2d0*log(double_factorial(n))+ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -newfmm.F:1152:26: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -newfmm.F:1152:30: - - 999 | call ifill(ncells,.false.,log_mb(k_probe),1) - | 2 -...... - 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +Compiling sint.F... anlfit.F:615:72: 615 | D(1)=PTWO @@ -18350,17 +18311,11 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -Compiling sint.F... sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) -sint.F:25:72: - - 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) - | 1 -Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) anlfit.F:615:72: 615 | D(1)=PTWO @@ -18371,6 +18326,11 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here +sint.F:25:72: + + 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) + | 1 +Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -18391,6 +18351,36 @@ 88 | double precision qm2, qm1, q0, qp1, qp2, start | ^ note: 'start' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:37: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'xo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:41: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'yo' was declared here +newfmm.F:580:72: + + 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) + | ^ +Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] +newfmm.F:530:45: + + 530 | double precision hx, hy, hz, xo, yo, zo, sum, + | ^ +note: 'zo' was declared here fastj.F:541:41: 541 | if (nx.gt.maxn .or. ny.gt.maxn .or. nz.gt.maxn) call errquit @@ -18451,36 +18441,6 @@ 507 | double precision hfmm, dist, x, y, z, totalq, rootpi, radial, | ^ note: 'z' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'xo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:37: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'xo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'yo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:41: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'yo' was declared here -newfmm.F:580:72: - - 580 | call xlm(lmax, x-xo, y-yo, z-zo, w, lq) - | ^ -Warning: 'zo' may be used uninitialized [-Wmaybe-uninitialized] -newfmm.F:530:45: - - 530 | double precision hx, hy, hz, xo, yo, zo, sum, - | ^ -note: 'zo' was declared here solver.F:99:72: 99 | $ write(6,15) etime(tt) - start @@ -18566,14 +18526,7 @@ 167 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -mointdriver.F:96:28: - - 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) - | 2 -...... - 96 | $ 1, odisk)) odisk = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -18606,15 +18559,14 @@ 57 | call ga_dgop(msg_moints_stats_5,mi_mintask,1,'min') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/moints' -direct_mp2.F:118:58: +mointdriver.F:96:28: - 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 ...... - 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). sifs1.F:1371:13: 911 | & fcore, ibitv, ierr ) @@ -18623,6 +18575,14 @@ 1371 | & wdummy, idummy, ierr ) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +direct_mp2.F:118:58: + + 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 118 | if (.not. rtdb_get(rtdb, 'dft:energy', MT_DBL, 1, scf_energy)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -18837,35 +18797,11 @@ Compiling dft_rdinput.F... Compiling dft_input.F... Compiling tol_inp.F... -Compiling xc_inp.F... Compiling grid_inp.F... +Compiling xc_inp.F... Compiling conv_inp.F... -Compiling occup_input.F... Compiling cdft_inp.F... -conv_inp.F:191:55: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -conv_inp.F:391:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -conv_inp.F:407:61: - - 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) - | 2 -...... - 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling occup_input.F... tol_inp.F:70:57: 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) @@ -18890,6 +18826,30 @@ 89 | if (.not. rtdb_put(rtdb,'dft:ipop', mt_int, 1, ipop)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +conv_inp.F:191:55: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 191 | if (.not. rtdb_put(rtdb, 'dft:ncydp', mt_int, 1, ncydp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +conv_inp.F:391:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 391 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +conv_inp.F:407:61: + + 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) + | 2 +...... + 407 | if (.not.rtdb_put(rtdb,'dft:level shift info',MT_DBL,6,scfshift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) grid_inp.F:144:60: 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) @@ -18914,22 +18874,6 @@ 199 | & mt_dbl,nfocc,dbl_mb(k_occ))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1093:28: - - 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 2 -...... - 1093 | & mt_dbl, numfunc, cfac(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_inpana.F:1114:55: - - 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then - | 2 -...... - 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_input.F:184:53: 168 | if (.not. rtdb_put(rtdb, 'dft:idecomp', mt_int, 1, idecomp)) @@ -19002,6 +18946,22 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dft_inpana.F:1093:28: + + 1075 | if (.not. rtdb_put(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 2 +...... + 1093 | & mt_dbl, numfunc, cfac(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dft_inpana.F:1114:55: + + 1072 | if(rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) then + | 2 +...... + 1114 | if (.not.rtdb_get(rtdb, 'scf:thresh', MT_DBL, 1, thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). xc_inp.F:4094:55: 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) @@ -19033,6 +18993,7 @@ Compiling dft_diagn.F... Compiling dft_dump_info.F... Compiling dft_fant.F... +Compiling dft_printinfo.F... dft_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19081,7 +19042,23 @@ 650 | if (.not. ga_destroy(g_vdim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_printinfo.F... +Compiling dft_fock_efield.F... +dft_main0d.F:118:59: + + 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) + | 2 +...... + 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +dft_main0d.F:140:50: + + 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) + | 2 +...... + 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_fockbld.F:207:72: 207 | & time2_ke-time1_ke @@ -19122,8 +19099,6 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here -Compiling dft_fock_efield.F... -Compiling dft_frac_mo.F... dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -19137,23 +19112,6 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dft_main0d.F:118:59: - - 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) - | 2 -...... - 118 | if (.not. rtdb_put(rtdb, 'dft:converged', MT_LOG, 1, .false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -dft_main0d.F:140:50: - - 134 | if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb)) - | 2 -...... - 140 | if(rtdb_get(rtdb,'bgj:xc_active', MT_LOG, 1,xc_active)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_nwmolden.F... dft_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -19162,6 +19120,14 @@ 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling dft_frac_mo.F... +Compiling dft_nwmolden.F... +dft_fock_efield.F:95:72: + + 95 | $ call errquit (pname//"invalid negative exp_cutoff") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dft_spinflip.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -19266,12 +19232,6 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_fock_efield.F:95:72: - - 95 | $ call errquit (pname//"invalid negative exp_cutoff") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling dft_spinflip.F... dft_frac_mo.F:59:9: 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) @@ -19290,6 +19250,7 @@ 53 | double precision time1,time2 | ^ note: 'time1' was declared here +Compiling dft_quickguess.F... dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -19298,7 +19259,6 @@ 98 | call ga_brdcst(1984, eval, ispin, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' dft_canorg.F:468:72: @@ -19399,6 +19359,7 @@ Compiling dft_roks_hessv_2e.F... Compiling dft_roks_hessv.F... Compiling dft_roks_hessv_xx.F... +Compiling dft_roks_nr_solve.F... dft_cg_answer.F:39:56: 33 | if (.not. rtdb_put(rtdb,'scf:nclosed', mt_int, 1, nclosed)) @@ -19407,7 +19368,7 @@ 39 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_roks_nr_solve.F... +Compiling dft_roks_search_precond.F... dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -19416,9 +19377,6 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling dft_roks_search_precond.F... -Compiling dft_roks_step_energy.F... -Compiling dft_uks_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -19427,7 +19385,10 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling dft_roks_step_energy.F... +Compiling dft_uks_energy.F... Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -19476,6 +19437,46 @@ 120 | & ssmear))then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:31: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_2e' was declared here +dft_roks_hessv_2e.F:265:72: + + 265 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:41: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_2e' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:51: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_xc' was declared here +dft_roks_hessv_2e.F:371:72: + + 371 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_roks_hessv_2e.F:38:61: + + 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_xc' was declared here dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -19500,6 +19501,7 @@ 72 | if (.not. rtdb_get(rtdb, 'dft:tol2e', MT_DBL, 1, tol2e)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_uks_nr_solve.F... dft_roks_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -19520,41 +19522,6 @@ 58 | double precision time1_rot, time2_rot | ^ note: 'time2_rot' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:31: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:265:72: - - 265 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:41: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_2e' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_roks_hessv_2e.F:38:51: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_xc' was declared here -dft_roks_hessv_2e.F:371:72: - - 371 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e @@ -19565,11 +19532,6 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time1_2e' was declared here -dft_roks_hessv_2e.F:38:61: - - 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_xc' was declared here dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e @@ -19600,8 +19562,6 @@ 110 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -Compiling dft_uks_hessv.F... -Compiling dft_uks_nr_solve.F... Compiling dft_uks_search_precond.F... Compiling dft_uks_step_energy.F... dft_uks_energy.F:331:49: @@ -19652,26 +19612,6 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:32: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time1_rot' was declared here -dft_uks_nr_solve.F:199:72: - - 199 | & time2_rot-time1_rot - | ^ -Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_nr_solve.F:46:43: - - 46 | double precision time1_rot, time2_rot - | ^ -note: 'time2_rot' was declared here dft_uks_energy.F:251:72: 251 | & time2_2e-time1_2e @@ -19712,6 +19652,26 @@ 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time1_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:32: + + 46 | double precision time1_rot, time2_rot + | ^ +note: 'time1_rot' was declared here +dft_uks_nr_solve.F:199:72: + + 199 | & time2_rot-time1_rot + | ^ +Warning: 'time2_rot' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_nr_solve.F:46:43: + + 46 | double precision time1_rot, time2_rot + | ^ +note: 'time2_rot' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -19733,6 +19693,8 @@ Compiling diis_bsolve_so.F... Compiling diis_bld12_so.F... Compiling diis_core_so.F... +Compiling diis_hamwgt_so.F... +Compiling diis_refvec_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -19749,7 +19711,7 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling diis_hamwgt_so.F... +Compiling movecs_anal_so.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -19758,8 +19720,7 @@ 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling diis_refvec_so.F... -Compiling movecs_anal_so.F... +Compiling getv_coul.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -19824,6 +19785,8 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling getv_exch0.F... +Compiling getv_exchX.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -19856,7 +19819,6 @@ 1885 | & mt_dbl, -etold+etnew, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling getv_coul.F... dft_scf_so.F:2315:53: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -19873,13 +19835,10 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exch0.F... -Compiling getv_exchX.F... Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... -Compiling sym_char_tab_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -19896,8 +19855,11 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... +Compiling sym_op_clsfy_so.F... +Compiling ga_orth_mos_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -19905,9 +19867,14 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_op_clsfy_so.F... -Compiling ga_orth_mos_so.F... Compiling ga_orthog_so.F... +Compiling sym_op_cname_so.F... +Compiling grad_dens_so2.F... +sym_mo_adapt_so.F:343:18: + + 343 | if(i1 .eq. pair)i1 = i2 + | ^ +Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -19916,20 +19883,6 @@ 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -vectors_so.F:264:48: - - 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) - | 1 -...... - 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling sym_op_cname_so.F... -sym_mo_adapt_so.F:343:18: - - 343 | if(i1 .eq. pair)i1 = i2 - | ^ -Warning: 'pair' may be used uninitialized [-Wmaybe-uninitialized] sym_mo_adapt_so.F:43:53: 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair @@ -19945,9 +19898,26 @@ 43 | integer class, i, j, ioff, ir, ii, i1, i2, pair | ^ note: 'i2' was declared here -Compiling grad_dens_so2.F... +vectors_so.F:264:48: + + 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) + | 1 +...... + 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling dft_scf_utils_so.F... Compiling dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... +dft_frac_mo_so.F:59:9: + + 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_scf_so.F:1759:72: 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -19958,16 +19928,6 @@ 60 | integer nfilled, ilow, ihigh | ^ note: 'nfilled' was declared here -Compiling xc_exso.F... -dft_frac_mo_so.F:59:9: - - 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling getv_coul_cd.F... vectors_so.F:676:72: 676 | end @@ -20097,6 +20057,7 @@ Compiling xc_hfexch.F... Compiling xc_lebedev.F... Compiling xc_lyp88.F... +Compiling xc_perdew86.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -20105,7 +20066,6 @@ 2530 | call ycopy(nq,0d0,0,crad,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling xc_perdew86.F... Compiling xc_perdew91.F... Compiling xc_pw91lda.F... Compiling xc_pw91ldag.F... @@ -20118,23 +20078,26 @@ Compiling xc_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... -Compiling xc_fd.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'laprho' at (1) (rank-1 and scalar) -Compiling xc_pbe96.F... xc_eval_fnl.F:2046:43: 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) +Compiling xc_fd.F... +Compiling xc_pbe96.F... Compiling xc_hcth.F... Compiling xc_xpbe96.F... Compiling xc_xpw91.F... Compiling xc_tarad.F... Compiling xc_murakn.F... +Compiling xc_mitani.F... +Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -20175,11 +20138,11 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_mitani.F... -Compiling xc_mitani_dmr.F... -Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... +Compiling xc_xpkzb99.F... +Compiling xc_cpkzb99.F... +Compiling xc_cMpbe96.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -20220,9 +20183,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... -Compiling xc_cMpbe96.F... Compiling xc_xtpss03.F... Compiling xc_ctpss03.F... Compiling xc_oep.F... @@ -20233,6 +20193,15 @@ Compiling xc_optc.F... Compiling xc_atomblock.F... Compiling xc_replicated.F... +Compiling xc_ft97.F... +Compiling xc_lb94.F... +Compiling xc_cs00.F... +Compiling xc_op.F... +Compiling xc_kop.F... +Compiling xc_bc95.F... +Compiling xc_xm05.F... +Compiling xc_cm05.F... +Compiling xc_xpw6.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -20278,6 +20247,7 @@ 1169 | D + d3fAtnumdt2dA/fAtden | ^ Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_xvs98.F... xc_pbe96.F:107:51: 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA @@ -20318,17 +20288,6 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_ft97.F... -Compiling xc_lb94.F... -Compiling xc_cs00.F... -Compiling xc_op.F... -Compiling xc_kop.F... -Compiling xc_bc95.F... -Compiling xc_xm05.F... -Compiling xc_cm05.F... -Compiling xc_xpw6.F... -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -20439,6 +20398,9 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here +Compiling xc_cvs98.F... +Compiling xc_xm06.F... +Compiling xc_cm06.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -20479,8 +20441,6 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling xc_xm06.F... -Compiling xc_cm06.F... Compiling xc_spbe96.F... xc_cm05.F:220:72: @@ -20650,6 +20610,7 @@ Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... +Compiling xc_xn12.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -20658,9 +20619,9 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... +Compiling xc_xscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -20776,11 +20737,9 @@ 211 | CC33 = -2.41834D+00 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_xscanl.F... Compiling xc_cscanl.F... Compiling ts_pc.F... Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -20936,6 +20895,7 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20996,6 +20956,9 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -21021,9 +20984,6 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_xr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... @@ -21198,7 +21158,6 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling grid_memory.F... -Compiling grid_update_rtdb.F... grid_list.F:143:25: 143 | if (r.lt.r1) then @@ -21239,23 +21198,9 @@ 33 | & r4, RR, q1 | ^ note: 'r4' was declared here -grid_acc_def.F:336:57: - - 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_acc_def.F:598:56: - - 420 | & job_grid_acc)) - | 2 -...... - 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_update_rtdb.F... Compiling grid_tasks.F... +Compiling grid_gen_pts.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -21272,6 +21217,26 @@ 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_acc_def.F:336:57: + + 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 336 | if (.not. rtdb_get(rtdb, 'dft:ngridin', mt_int, 1, ngridin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_acc_def.F:598:56: + + 420 | & job_grid_acc)) + | 2 +...... + 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling grid_setspac.F... +Compiling grid_neighb.F... +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -21296,15 +21261,11 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling grid_gen_pts.F... -Compiling grid_setspac.F... -Compiling grid_neighb.F... -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... Compiling grid_xcfit.F... +Compiling dftg_loop.F... grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -21313,7 +21274,6 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dftg_loop.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_checks.F:66:72: @@ -21337,7 +21297,6 @@ Compiling grid_utils.F... Compiling grid_sympts.F... Compiling grid_qpts.F... -Compiling grid_quadv0.F... grid_sympts.F:146:17: 146 | , log10((abs(wsum-1d0))), UNKNOWN_ERR) @@ -21346,6 +21305,9 @@ 193 | ' ' grid_c5trash: mpush get failed',1, MA_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling grid_quadv0.F... +Compiling grid_quadv0a.F... +Compiling grid_quadv0b.F... grid_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -21356,48 +21318,9 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here -Compiling grid_quadv0a.F... -Compiling grid_quadv0b.F... Compiling grid_quadvc.F... Compiling grid_file.F... -grid_quadv0.F:463:72: - - 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -grid_quadv0.F:617:51: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -grid_quadv0.F:779:60: - - 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) - | 2 -...... - 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -grid_quadv0.F:911:47: - - 210 | & pname//'could not open grid file',0,DISK_ERR) - | 2 -...... - 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling grid_eaf.F... -grid_quadv0a.F:237:34: - - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 -...... - 274 | call ga_dgop(2015, q_becke , ncenters, '+') - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -21462,6 +21385,43 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +grid_quadv0.F:463:72: + + 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +grid_quadv0.F:617:51: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 617 | & call errquit(pname//'failed duplicate',g_vxc, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0.F:779:60: + + 197 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) + | 2 +...... + 779 | if (.not. rtdb_get(rtdb, 'dft:iAOacc', mt_int, 1, iAOacc))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +grid_quadv0.F:911:47: + + 210 | & pname//'could not open grid file',0,DISK_ERR) + | 2 +...... + 911 | & call errquit(pname//'failed destroy',g_fde, GA_ERR) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grid_quadv0a.F:237:34: + + 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes + | 1 +...... + 274 | call ga_dgop(2015, q_becke , ncenters, '+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) grid_quadv0a.F:243:9: 243 | if(oprint_qbecke) then @@ -21597,14 +21557,6 @@ 50 | double precision tol_rho_scf ! store scf tol_rho before hack | ^ note: 'tol_rho_scf' was declared here -dftg_gridv0.F:195:9: - - 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) - | 2 -...... - 195 | & ldew))ldew=.true. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0b.F:332:22: 294 | & natoms, 1,1,1, @@ -21621,6 +21573,14 @@ 574 | & curatoms, ncuratoms, 1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +dftg_gridv0.F:195:9: + + 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) + | 2 +...... + 195 | & ldew))ldew=.true. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dftg_gridv0.F:33:28: 33 | . iga_dens, force, 0d0, 0, 1, natoms, @@ -21689,16 +21649,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) -j_nucder_gen.F:38:49: - - 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) - | 1 -Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) dftg_cdfit.F:31:48: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -21709,6 +21659,16 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) +j_nucder_gen.F:38:49: + + 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) + | 1 +Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/dftgrad' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -21747,22 +21707,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -tddft_davidson.F:262:51: - - 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) - | 2 -...... - 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -21779,7 +21723,14 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tddft_residual.F... +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -21852,13 +21803,20 @@ 382 | if (.not.rtdb_put(rtdb,'tddft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_davidson.F:262:51: + + 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) + | 2 +...... + 262 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling tddft_residual.F... Compiling tddft_analysis.F... Compiling tddft_dftinit.F... Compiling tddft_finalize.F... Compiling tddft_schmidt.F... Compiling tddft_fold.F... -Compiling tddft_bdtensor.F... -Compiling tddft_patch.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -21891,13 +21849,14 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_bdtensor.F... +Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... Compiling tddft_oscstr.F... Compiling tddft_checkpoint.F... Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -21906,9 +21865,9 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... -Compiling tddft_prod_v.F... tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21925,6 +21884,9 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. @@ -21941,7 +21903,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_basis.F... tddft_analysis.F:1119:20: 1119 | if (lvelok) then @@ -21952,15 +21913,6 @@ 149 | logical lvelok ! check for division by zero in vel. gauge | ^ note: 'lvelok' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' -tddft_prod_v.F:161:51: - - 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) - | 2 - 160 | & lecut = .false. - 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -21969,6 +21921,14 @@ 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +tddft_prod_v.F:161:51: + + 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) + | 2 + 160 | & lecut = .false. + 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling tddft_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft' @@ -22026,6 +21986,8 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... +Compiling tddft_grad_compute_t.F... +Compiling tddft_grad_r.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -22050,13 +22012,12 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... +Compiling tddft_grad_epsilon.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -22065,6 +22026,7 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_solve_product.F... tddft_grad_trans_mo2ao.F:196:72: 196 | ahi(1) = ir @@ -22075,7 +22037,15 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -Compiling tddft_grad_epsilon.F... +tddft_grad_solve_product.F:125:19: + + 91 | call ga_zero(g_x_3d_ao) + | 2 +...... + 125 | call ga_zero(g_Ax_3d_mo) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -22086,18 +22056,8 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... -tddft_grad_solve_product.F:125:19: - - 91 | call ga_zero(g_x_3d_ao) - | 2 -...... - 125 | call ga_zero(g_Ax_3d_mo) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... @@ -22118,6 +22078,7 @@ Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... Compiling tddft_grad_gxc.F... +Compiling tddft_grad_irreg_acc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -22142,13 +22103,8 @@ 932 | & g_dtmp, dbl_mb(k_frc_dft), dum, idum, calc_type, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... -Compiling tddft_grad_store_gradient.F... -Compiling tddft_grad_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -22159,8 +22115,11 @@ 63 | integer lenk ! the number of consequetive functions in the | ^ note: 'lenk' was declared here +Compiling tddft_grad_store_gradient.F... +Compiling tddft_grad_util_print.F... +Compiling tddft_grad_solve_load_x.F... +Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -22169,6 +22128,7 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_dfxc.F... Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... @@ -22196,6 +22156,7 @@ Compiling calc_zora_EFGZ4_SO.F... Compiling dft_zora_NMR.F... Compiling zora_getv_NMRCS_SR.F... +Compiling calc_zora_NMRCS_SR.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -22212,8 +22173,15 @@ 851 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling calc_zora_NMRCS_SR.F... Compiling dft_zora_EPR.F... +Compiling dft_zora_EPR-NMR_tools.F... +dft_zora_utils_so.F:284:29: + + 283 | call ga_dgop(20166102, evals, noc, '+') + | 2 + 284 | call ga_dgop(20166103, ener_scal, 1, '+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -22222,15 +22190,9 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_utils_so.F:284:29: - - 283 | call ga_dgop(20166102, evals, noc, '+') - | 2 - 284 | call ga_dgop(20166103, ener_scal, 1, '+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling dft_zora_EPR-NMR_tools.F... Compiling zora_getv_EPR.F... +Compiling calc_zora_EPR.F... +Compiling dft_zora_Hyperfine.F... dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -22241,8 +22203,6 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -Compiling calc_zora_EPR.F... -Compiling dft_zora_Hyperfine.F... dft_zora_EPR.F:47:32: 47 | & mt_log,1,do_prntNMRCS)) ! FA @@ -22325,6 +22285,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling zora_getv_HFine.F... Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... dft_zora_EPR.F:376:72: 376 | factor=(-0.25d0)*coeffpol*ppt @@ -22355,25 +22316,26 @@ 458 | integer noc1 ! Total # of occupied MOs | ^ note: 'noc1' declared here -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -dft_zora_EPR-NMR_tools.F:1572:37: +zora_getv_sf.F:293:72: - 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -dft_zora_EPR-NMR_tools.F:1777:48: + 293 | g_dens(1)=g_dens0(1) + | ^ +Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: - 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) - | 2 -...... - 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[0]' was declared here +zora_getv_sf.F:294:72: + + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + | ^ +Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] +zora_getv_sf.F:62:37: + + 62 | integer g_densrep(2),g_dens0(2),dorep_glob + | ^ +note: 'g_dens0[1]' was declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -22390,26 +22352,37 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_sf.F:293:72: +Compiling zora_getv_so.F... +dft_zora_EPR-NMR_tools.F:1572:37: - 293 | g_dens(1)=g_dens0(1) - | ^ -Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: + 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1572 | call ga_get(g_z1,1,n1,m1,m1,dcpl_mb(k_z),n1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +dft_zora_EPR-NMR_tools.F:1777:48: - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: + 530 | call ga_put(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) + | 2 +...... + 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +dft_zora_Hyperfine.F:814:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 814 | & nexc) | ^ -Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_Hyperfine.F:782:33: - 62 | integer g_densrep(2),g_dens0(2),dorep_glob - | ^ -note: 'g_dens0[1]' was declared here + 782 | integer l_zetanuc,k_zetanuc + | ^ +note: 'k_zetanuc' declared here +Compiling calc_zora_facs.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -22430,19 +22403,6 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_Hyperfine.F:814:72: - - 814 | & nexc) - | ^ -Warning: 'k_zetanuc' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_Hyperfine.F:782:33: - - 782 | integer l_zetanuc,k_zetanuc - | ^ -note: 'k_zetanuc' declared here -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... Compiling get_ints_zora.F... Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/zora' @@ -22501,20 +22461,35 @@ Compiling zmat_spectral_range.F... Compiling zmat_max_abs_elem.F... Compiling zmat_compare.F... -pack_ga2buffer.F:133:39: +zmat_checksum.F:44:72: - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + 44 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_spectral_range.F:55:72: + + 55 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +zmat_max_abs_elem.F:47:72: + + 47 | $ call errquit (pname//"n1 must equal n2") + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +pack_buffer2ga.F:138:39: + + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pack_buffer2ga.F:138:39: +pack_ga2buffer.F:133:39: - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) | 2 ...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dmat_io.F:52:72: @@ -22527,21 +22502,8 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_spectral_range.F:55:72: - - 55 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_checksum.F:44:72: - - 44 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -zmat_max_abs_elem.F:47:72: - - 47 | $ call errquit (pname//"n1 must equal n2") - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling elem_compare.F... +Compiling calc_array_partitioning.F... zmat_inv.F:240:72: 240 | $ call errquit (pname//"size of ainv must match size of a") @@ -22552,8 +22514,6 @@ 62 | $ call errquit (pname//"size of ainv must match size of a") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling elem_compare.F... -Compiling calc_array_partitioning.F... zmat_diag.F:591:72: 591 | $ call errquit (pname//"size of evecs must match size of mat") @@ -22643,6 +22603,7 @@ Compiling rt_tddft_geom_mask.F... Compiling rt_tddft_estimate_rem.F... Compiling rt_tddft_vec_quad.F... +Compiling rt_tddft_excite.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -22693,11 +22654,11 @@ 122 | call errquit (pname//"bad data type for g_full",0,0) | 1 Warning: More actual than formal arguments in procedure call at (1) -Compiling rt_tddft_excite.F... Compiling rt_tddft_checkpoint.F... Compiling rt_tddft_zora_scale.F... Compiling rt_tddft_project.F... Compiling rt_tddft_zdens_tot_movecs.F... +Compiling rt_tddft_restart.F... rt_tddft_snapshot.F:205:72: 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) @@ -22728,7 +22689,8 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_restart.F... +Compiling rt_tddft_mocap.F... +Compiling rt_tddft_calc_dip_contribs.F... rt_tddft_calc.F:363:31: 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) @@ -22737,9 +22699,6 @@ 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_mocap.F... -Compiling rt_tddft_calc_dip_contribs.F... -Compiling rt_tddft_spatialcap.F... rt_tddft_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -22798,7 +22757,6 @@ 661 | $ dbl_mb(iocc), dbl_mb(ievals)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -Compiling rt_tddft_spatial_potential.F... rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -22815,6 +22773,7 @@ 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +Compiling rt_tddft_spatialcap.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -22823,6 +22782,7 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... rt_tddft_output.F:427:72: @@ -22967,14 +22927,6 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_visualization.F:131:59: - - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 -...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_mocap.F:120:61: 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) @@ -22983,6 +22935,14 @@ 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_visualization.F:131:59: + + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 +...... + 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -23323,11 +23283,6 @@ Compiling calc_x2c_hfc_scalar.F... Compiling write_x2c_pc_dip.F... Compiling read_x2c_pc_dip.F... -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:480:23: 176 | call ga_zero(g_efgint) @@ -23336,11 +23291,6 @@ 480 | call ga_zero(g_P) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_hfc_scalar.F:227:72: - - 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_13' at (1) calc_x2c_efg_scalar.F:510:12: 392 | & g_temp,clo,chi) @@ -23373,6 +23323,16 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +calc_x2c_hfc_scalar.F:227:72: + + 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_13' at (1) Compiling x2c_utils.F... Compiling x2c_scf.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/x2c' @@ -23403,6 +23363,7 @@ Compiling open_3ci.F... Compiling put_3cints.F... Compiling get_3cints.F... +Compiling rimp2.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -23411,23 +23372,15 @@ 164 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rimp2.F... Compiling dgecop.F... Compiling lnblnk.f... Compiling max_v_diag.F... Compiling rimp2_parm.F... -Compiling pr_corr_map.F... Compiling rimp2_timers.F... -rimp2_parm.F:31:20: - - 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) - | 2 -...... - 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling xf3ci_mem12.F... +Compiling pr_corr_map.F... Compiling prog_report.F... +Compiling xf3ci_mem12.F... +Compiling iamax.f... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -23436,7 +23389,14 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling iamax.f... +rimp2_parm.F:31:20: + + 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) + | 2 +...... + 31 | $ MT_Int, 1, MxTBatch) ) MxTBatch = -1 ! Determined by memory space + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling rimp2_e_mem.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2_e_mem.F:124:12: @@ -23485,8 +23445,8 @@ 11 | LOGICAL LSYM | ^ note: 'lsym' was declared here -Compiling stpr_locate.f... Compiling stpr_face.F... +Compiling stpr_locate.f... Compiling stpr_matout.f... Compiling stpr_mgeom.f... Compiling stpr_mkstep.F... @@ -23500,7 +23460,6 @@ Compiling stpr_readsq.F... Compiling stpr_save.F... Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -23517,6 +23476,7 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_stepcor.F... Compiling stpr_stepper.f... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... @@ -23957,14 +23917,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -23995,7 +23947,14 @@ 2237 | double precision centroid(3), x, y, z, xx, yy, zz, fx | ^ note: 'zz' was declared here -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:3106:72: 3106 | itlamb = lower + 1.0d-5 @@ -24016,6 +23975,7 @@ 2804 | integer iact, lowest | ^ note: 'lowest' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/mepgs' mepgs_drv.F:54:72: 54 | energy = energyts @@ -24110,7 +24070,6 @@ 3036 | double precision tmp1,tmp2 | ^ note: 'tmp2' was declared here -Compiling tropt_input.F... tropt_drv.F:2697:14: 2697 | if (eigval(hfollow).gt.-eigval(bmin)) lambda = eigval(lowest) @@ -24131,6 +24090,7 @@ 2504 | integer iact, bmin, lowest, nneg | ^ note: 'lowest' was declared here +Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -24266,22 +24226,6 @@ Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -cphf_solve4.F:153:11: - - 151 | $ precond_tol)) precond_tol=1d-4 - | 2 - 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, - 153 | $ max_precond_iter)) max_precond_iter = 100 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cphf_solve4.F:206:61: - - 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -24306,6 +24250,22 @@ 198 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +cphf_solve4.F:153:11: + + 151 | $ precond_tol)) precond_tol=1d-4 + | 2 + 152 | if (.not. rtdb_get(rtdb, 'cphf:maxiter', mt_int, 1, + 153 | $ max_precond_iter)) max_precond_iter = 100 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +cphf_solve4.F:206:61: + + 203 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 206 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cphf_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -24361,6 +24321,9 @@ Compiling ccden_interm4.F... Compiling aoccsd2.F... Compiling ccsd_itm.F... +Compiling ccsd_itm_omp.F... +Compiling ccsd_t2pm.F... +Compiling ccsd_pampt2.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -24377,10 +24340,8 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_itm_omp.F... -Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... +Compiling ccsd_idx1.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -24389,7 +24350,6 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_idx1.F... Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -24424,19 +24384,6 @@ Compiling moints_trp.F... Compiling ccsd.F... Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... -ccsd_get_param.F:21:22: - - 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. - | 2 - 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', - 21 | $ MT_INT, 1, maxit)) maxit = 20 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -24572,6 +24519,18 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +ccsd_get_param.F:21:22: + + 19 | if (.not. rtdb_get(Rtdb, 'ccsd:ccd', mt_log, 1, occd))occd=.false. + | 2 + 20 | if (.not. rtdb_get(rtdb, 'ccsd:maxiter', + 21 | $ MT_INT, 1, maxit)) maxit = 20 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -24588,10 +24547,10 @@ 243 | if(.not.rtdb_put(rtdb, 'ccsd:converged',MT_LOG, 1, oconverged)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling ccsd_pdiis.F... Compiling ccsd_trpmo.F... Compiling ccsd_rdtrpo.F... Compiling qstat.F... -Compiling cputime.F... qstat.F:182:34: 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') @@ -24600,10 +24559,9 @@ 182 | call ga_dgop(msg_qstat_1,tcp_min,1,'min') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -24668,6 +24626,8 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... +Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... @@ -24711,7 +24671,6 @@ Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... -Compiling vib_wrtfreq.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -24720,13 +24679,22 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... -Compiling vib_zone_input.F... Compiling vib_input.F... +Compiling vib_zone_input.F... +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -24744,14 +24712,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -24841,6 +24801,7 @@ Compiling mcscf_ohv2e.F... Compiling mcscf_ohvao.F... Compiling mcscf_ohvmo.F... +Compiling mcscf_orb.F... mcscf_ci.F:158:59: 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) @@ -24849,7 +24810,7 @@ 158 | if (rtdb_get(rtdb,'mcscf:guess',MT_INT,(nela+nelb),itmp)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mcscf_orb.F... +Compiling mcscf_prcnd.F... mcscf_b.F:222:52: 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) @@ -24882,16 +24843,7 @@ 902 | if (.not.rtdb_put(rtdb,'scf:pstat',MT_LOG,1,.true.)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling mcscf_input.F... Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' @@ -24903,6 +24855,14 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -25057,6 +25017,7 @@ Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... +Compiling pre_dihimp.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -25065,7 +25026,6 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -25074,7 +25034,6 @@ Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... -Compiling pre_frgsiz.F... pre_collaps.F:278:72: 278 | xs(k,i)=xs(k,i)+root*tran(k) @@ -25105,6 +25064,7 @@ 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) | ^ note: 'tran[2]' was declared here +Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... Compiling pre_his.F... @@ -25121,7 +25081,6 @@ Warning: Missing actual argument for argument '_formal_15' at (1) Compiling pre_merge.F... Compiling pre_misfit.F... -Compiling pre_mkfrg.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -25172,7 +25131,9 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_mkfrg.F... Compiling pre_mklist.F... +Compiling pre_mknoe.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -25193,10 +25154,8 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... -Compiling pre_mksgm.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -25207,6 +25166,7 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here +Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -25277,12 +25237,12 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) Compiling pre_rtdbsq.F... Compiling pre_select.F... -Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) +Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -25334,7 +25294,6 @@ Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... -Compiling esp_input.F... esp_grid.F:70:31: 29 | call ga_brdcst(mre_013,v,ngrid*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -25343,8 +25302,11 @@ 70 | call ga_brdcst(mre_001,ngrid,ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling esp_input.F... Compiling esp_malloc.F... Compiling esp_matinv.F... +Compiling esp_out.F... +Compiling esp_plt.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -25369,11 +25331,10 @@ 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_out.F... -Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... +Compiling esp_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -25398,7 +25359,6 @@ 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling esp_jacobi.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/esp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libesp.lock @@ -25441,12 +25401,12 @@ Making all in dft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +Compiling xc_d2expl.F... Compiling hess_anal.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... -Compiling xc_d2expl.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Compiling nucdd_cont.F... Compiling nucdd_calc.F... Compiling oned_calc.F... @@ -25509,6 +25469,7 @@ Compiling hess_cphf.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... +Compiling sx_dra.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -25525,7 +25486,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sx_dra.F... Compiling hess_wrt.F... sx_dra.F:105:51: @@ -25620,6 +25580,8 @@ Compiling bserch.F... Compiling readh.F... Compiling selci_renorm.f... +Compiling selci_sread.f... +Compiling selci_swrite.f... tqlrat.f:145:72: 145 | h = g * p / r @@ -25640,19 +25602,15 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here -Compiling selci_sread.f... -Compiling selci_swrite.f... Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... -Compiling idmin.f... Compiling vadd.f... +Compiling idmin.f... Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... -Compiling axbt.f... -Compiling gettim.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -25711,6 +25669,8 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) +Compiling axbt.f... +Compiling gettim.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... @@ -25721,8 +25681,6 @@ Compiling ci.F... Compiling initci.F... Compiling rdhead.F... -Compiling load.F... -Compiling loada.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -25784,6 +25742,8 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +Compiling load.F... +Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... Compiling makeh.F... @@ -25812,22 +25772,6 @@ Compiling selci.F... Compiling ptidy.F... Compiling anal.F... -selci_select.F:45:24: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 - 44 | call ga_brdcst(9,iwpt,mitob(1),0) - 45 | call ga_brdcst(10,repnuc,lencib,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -selci_select.F:122:25: - - 43 | call ga_brdcst(81,nconmx,mitob(1),0) - | 2 -...... - 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling mkindx.F... ptidy.F:46:22: @@ -25861,6 +25805,22 @@ 78 | call rcv(26, irangen, mitob(21), len, islave, node, isync) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +selci_select.F:45:24: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 + 44 | call ga_brdcst(9,iwpt,mitob(1),0) + 45 | call ga_brdcst(10,repnuc,lencib,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +selci_select.F:122:25: + + 43 | call ga_brdcst(81,nconmx,mitob(1),0) + | 2 +...... + 122 | call ga_brdcst(191,map,mitob(norbs),0) ! sorted orbitals by occ + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -25900,9 +25860,6 @@ Compiling e0mp2.F... Compiling mpdele.F... Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -25935,6 +25892,9 @@ 106 | call rcv(26, irangen, mitob(nrange), len, islave, node, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... Compiling selci_hpp.F... Compiling mxma.f... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' @@ -25969,14 +25929,6 @@ 299 | If (.not.rtdb_put(rtdb,'dplot:Ext_From_To',mt_dbl,6,Ext_From_To)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -dplot_dos.F:86:11: - - 84 | & 1,nstep)) nstep=1000 - | 2 - 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, - 86 | & 1,sigma)) sigma=0.025d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling get_transden.F... Compiling get_diffden.F... dplot.F:107:52: @@ -25997,6 +25949,14 @@ 1 | logical function ao_rdm_read(filename,basis, g_dens) | ^ note: '__result_ao_rdm_read' was declared here +dplot_dos.F:86:11: + + 84 | & 1,nstep)) nstep=1000 + | 2 + 85 | if (.not.rtdb_get(rtdb,'dplot:dos_sigma',mt_dbl, + 86 | & 1,sigma)) sigma=0.025d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -26291,6 +26251,22 @@ Compiling hnd_mtpcon.F... Compiling hnd_mtpole.F... Compiling prop_input.F... +hnd_efgmap.F:115:15: + + 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + | 2 +...... + 115 | & dbl_mb(k_efcc))) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap.F:255:49: + + 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -26299,6 +26275,22 @@ 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +prop_input.F:886:43: + + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +...... + 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +prop_input.F:419:26: + + 419 | if (inp_f(iso)) then + | 1 +...... + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_elfmap.F:140:35: 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) @@ -26322,58 +26314,25 @@ 147 | > 3*nprp,dbl_mb(i_prp_c))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_efgmap.F:115:15: +hnd_mtpole.F:485:60: - 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) - | 2 + 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) + | 2 ...... - 115 | & dbl_mb(k_efcc))) call - | 1 + 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap.F:255:49: +Compiling prop.F... +hnd_mtpole.F:938:72: - 253 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 254 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -prop_input.F:886:43: - - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: - - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -hnd_mtpole.F:485:60: - - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 -...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop.F... -hnd_mtpole.F:938:72: - - 938 | do i = 1, ndens - | ^ -Warning: 'ndens' is used uninitialized [-Wuninitialized] -hnd_mtpole.F:783:29: + 938 | do i = 1, ndens + | ^ +Warning: 'ndens' is used uninitialized [-Wuninitialized] +hnd_mtpole.F:783:29: 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -Compiling prp.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -26382,6 +26341,7 @@ 59 | if (rtdb_get(rtdb,'prop:nbofile',MT_INT,1,nbofile)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling prp.F... Compiling hnd_mulken.F... Compiling wnbofile.F... hnd_efgmap_z4.F:941:33: @@ -26433,16 +26393,6 @@ Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... Compiling giaofock.F... -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here Compiling hnd_giaox.F... hnd_property.F:96:50: @@ -26460,17 +26410,16 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -wgshiftfile.F:316:72: +whypfile.F:302:72: - 316 | open (lfn, file=fname_gshift, status='unknown') + 302 | open (lfn, file=fname_hyp, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: +whypfile.F:82:17: - 85 | integer lfn + 82 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_hyperfine_zora.F... wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -26481,6 +26430,16 @@ 73 | integer lfn | ^ note: 'lfn' was declared here +wgshiftfile.F:316:72: + + 316 | open (lfn, file=fname_gshift, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wgshiftfile.F:85:17: + + 85 | integer lfn + | ^ +note: 'lfn' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26489,7 +26448,6 @@ 287 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling hnd_gshift_zora.F... hnd_giaox.F:832:60: 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) @@ -26498,10 +26456,8 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling hnd_giaox_zora.F... -Compiling int_giao_1ega.F... -Compiling giao_aotomo.F... -Compiling hnd_diag.F... +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -26512,7 +26468,12 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +Compiling hnd_diag.F... Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -26533,7 +26494,6 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -Compiling hnd_sdfc.F... Compiling hnd_psoten.F... hnd_spinspin.F:318:54: @@ -26543,8 +26503,17 @@ 318 | call ecce_print1('spinspin isotropic',MT_DBL,isotr,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +giaofock.F:930:72: + + 930 | g_dens=g_dens0 + | ^ +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: + + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here Compiling hnd_dsoten.F... -Compiling prop_atom.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -26569,18 +26538,6 @@ 1072 | call ecce_print1('shielding eigenvalues' ,MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -giaofock.F:930:72: - - 930 | g_dens=g_dens0 - | ^ -Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:776:31: - - 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob - | ^ -note: 'g_dens0' was declared here -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -26601,23 +26558,8 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling int_mpole_1ega.F... -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling prop_atom.F... +Compiling aoresponse_driver.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -26642,17 +26584,19 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... Compiling aoresponse.F... -aoresponse_driver_new.F:256:21: +Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +aoresponse_driver.F:215:21: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) + 215 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse_beta.F... -Compiling aor_write_roadata.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -26673,7 +26617,22 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -Compiling aoresponse_beta2.F... +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +aoresponse_driver_new.F:256:21: + + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 256 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -26690,6 +26649,7 @@ 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta2.F... Compiling fiao_f1_movecs.F... aoresponse_beta2.F:452:58: @@ -26733,6 +26693,16 @@ 4337 | & g_sdens))! in: dummy not used here | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here hnd_gshift_zora.F:2151:24: 2151 | call ga_print(vectors) @@ -26757,18 +26727,7 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -26799,22 +26758,23 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here +Compiling aor_r1_beta_anl.F... Compiling giao_b1_movecs.F... Compiling fiao_b1_movecs.F... -fiao_b1_movecs.F:217:26: +giao_b1_movecs.F:355:26: - 159 | & mt_int, 1,ndata)) call + 217 | & mt_int, 1,ndata)) call | 2 ...... - 217 | & mt_log, 1,.true.)) call + 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -giao_b1_movecs.F:355:26: +fiao_b1_movecs.F:217:26: - 217 | & mt_int, 1,ndata)) call + 159 | & mt_int, 1,ndata)) call | 2 ...... - 355 | & mt_log, 1,.true.)) call + 217 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling get_vecB1.F... @@ -26824,7 +26784,6 @@ Compiling aoresponse_giao_rhs.F... Compiling get_alfaorbeta_reim.F... Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -26841,11 +26800,9 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... Compiling ibo_localization.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -26862,7 +26819,9 @@ 542 | call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_r1_beta_anl_tools.F... +Compiling pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -26883,6 +26842,7 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +Compiling aor_r1_beta_anl_tools.F... Compiling task_raman.F... Compiling raman_input.F... get_alfaorbeta_reim.F:241:72: @@ -26915,15 +26875,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling raman.F... Compiling waimfile.F... -giao_b1_movecs_tools.F:78:60: - - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 -...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling hnd_eldmap_grid.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -26954,6 +26905,15 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here +Compiling hnd_eldmap_grid.F... +hnd_eldmap_grid.F:111:35: + + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 +...... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -26962,15 +26922,16 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling prop_moldenfile.F... -hnd_eldmap_grid.F:111:35: +giao_b1_movecs_tools.F:78:60: - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 758 | $ calc_type_save)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling prop_moldenfile.F... +Compiling prop_grid.F... task_raman.F:525:51: 487 | & rmmodes*4, rminfo(1,1))) @@ -26987,8 +26948,23 @@ 1268 | $ gamwidth_in)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling prop_grid.F... Compiling prop_polfromsos.F... +raman.F:576:61: + + 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + | 2 +...... + 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +raman.F:1164:31: + + 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status + | 2 +...... + 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -27009,22 +26985,6 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] -raman.F:576:61: - - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) - | 2 -...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -raman.F:1164:31: - - 741 | 10 call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) ! Propagate status - | 2 -...... - 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -27147,9 +27107,17 @@ Compiling cosmo_def_radii.F... Compiling cosmo_charges.F... Compiling grad_hnd_cos.F... -Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... +Compiling hnd_cosmo_lib.F... Compiling cosmo_thomson.F... +grad_hnd_cos.F:197:23: + + 188 | $ dbl_mb(k_rad)) + | 2 +...... + 197 | $ int_mb(k_efciat))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cosmo_input.F:181:51: 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -27166,14 +27134,14 @@ 271 | $ status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grad_hnd_cos.F:197:23: +cosmo_charges.F:102:55: - 188 | $ dbl_mb(k_rad)) - | 2 + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 ...... - 197 | $ int_mb(k_efciat))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -27222,14 +27190,6 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -27262,16 +27222,6 @@ 475 | $ rtdb_get(rtdb,'cosmo:pol_cosmo_vem',mt_dbl,2,pol_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cosmo_charges.F:346:72: - - 346 | do i = 1, ndens - | ^ -Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] -cosmo_charges.F:263:19: - - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -27292,6 +27242,16 @@ 129 | double precision dE, qfac, fact, dx, dy, dz, rr | ^ note: 'fact' was declared here +cosmo_charges.F:346:72: + + 346 | do i = 1, ndens + | ^ +Warning: 'ndens' may be used uninitialized [-Wmaybe-uninitialized] +cosmo_charges.F:263:19: + + 263 | integer ndens,nvirt(2) + | ^ +note: 'ndens' declared here hnd_cosmo_lib.F:897:55: 894 | if(.not.rtdb_put(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) @@ -27338,14 +27298,6 @@ Compiling nwpw_vectors_input.F... Making all in nwpwlib make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib' -nwpw_default.F:165:54: - - 151 | > frac_coord) - | 2 -...... - 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_vectors_input.F:243:51: 139 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -27362,6 +27314,14 @@ 262 | if (.not. rtdb_put(rtdb, test, MT_LOG, 1, olock)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +nwpw_default.F:165:54: + + 151 | > frac_coord) + | 2 +...... + 165 | > btdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). nwpw_input.F:436:53: 349 | 1510 if (.not.rtdb_put(rtdb,'pspw_qmmm_auxon',mt_log,1,.true.)) @@ -28152,22 +28112,6 @@ 1987 | call srfftb(nx,A(1,i),tmpx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dB_pfft.F:4018:35: - - 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) - | 2 -...... - 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:24: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -28176,30 +28120,6 @@ 1019 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2615:31: - - 2615 | call drfftf(nx,A(1,i),tmpx) - | 1 -...... - 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:27: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:2953:34: - - 2953 | call dcfftf(ny,A(1,i),tmpy) - | 1 -...... - 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1080:61: 1053 | call Parallel_shared_vector_copy(.true.,2*nfft3d_map(nb),A,B) @@ -28216,38 +28136,6 @@ 1080 | call Parallel_shared_vector_copy(.true.,n2ft3d_map(nb),A,B) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:27: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3468:34: - - 3468 | call dcfftb(nz,A(1,i),tmpz) - | 1 -...... - 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:24: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -D3dB_pfft.F:3828:31: - - 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) - | 2 -...... - 3828 | call drfftb(nx,A(1,i),tmpx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dB-new.F:1709:72: 1709 | call cshift1_fftb(nx(nb),ny(nb),nq(nb),1,A) @@ -28310,6 +28198,78 @@ 2508 | call dcfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:4018:35: + + 3762 | call ycopy((nx(id)+2)*ny(id)*nq(id),tmp2,1,tmp1,1) + | 2 +...... + 4018 | call ycopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:24: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2615:31: + + 2615 | call drfftf(nx,A(1,i),tmpx) + | 1 +...... + 2693 | call drfftf(nx(id),tmp1(indx),dcpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:27: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:2953:34: + + 2953 | call dcfftf(ny,A(1,i),tmpy) + | 1 +...... + 3070 | call dcfftf(nz(id),tmp1,dcpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:27: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3468:34: + + 3468 | call dcfftb(nz,A(1,i),tmpz) + | 1 +...... + 3584 | call dcfftb(ny(id),tmp1,dcpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:24: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +D3dB_pfft.F:3828:31: + + 3754 | call drfftb(nx(id),tmp2(indx),dcpl_mb(tmpx(1,id))) + | 2 +...... + 3828 | call drfftb(nx,A(1,i),tmpx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). D3dBs-mpi.F:663:24: 90 | > tmp1(int_mb(i1_start(1,nb)+1-1)), @@ -29800,8 +29760,8 @@ Making all in shake make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling center.f... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... @@ -29812,8 +29772,8 @@ Compiling katm_list.F... Compiling fcoord.f... Compiling seperate_molpsp.F... -Compiling seperate_pointcharge.F... Compiling ion_scaling_atoms.F... +Compiling seperate_pointcharge.F... seperate_molpsp.F:199:72: 199 | do i=1,nion3 @@ -30066,10 +30026,6 @@ 62 | int lmax_out,locp_out; | ^~~~~~~~ Compiling grids.c... -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ In file included from pspsolve.c:19: rpspsolve.c: In function 'rpspsolve_': rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] @@ -30084,20 +30040,6 @@ rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] 66 | int i, j, k, l, p, Nlinear, Nvalence; | ^ -teter_parse.c: In function 'teter_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ -qmmm_parse.c: In function 'qmmm_parse_': -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; @@ -30159,6 +30101,24 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ +cpi_parse.c: In function 'cpi_parse_': +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ +qmmm_parse.c: In function 'qmmm_parse_': +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -30180,7 +30140,6 @@ | | double * | long unsigned int Compiling atom.c... -Compiling schrodin.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -30193,8 +30152,14 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ +Compiling schrodin.c... Compiling pauli.c... Compiling dirac.c... +pauli.c: In function 'R_Pauli_Fixed_E': +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ +Compiling zora.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -30216,12 +30181,6 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ -Compiling zora.c... -pauli.c: In function 'R_Pauli_Fixed_E': -pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 365 | node, - | ^~~~ -Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, @@ -30230,6 +30189,7 @@ zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ +Compiling dft.c... Compiling hartree.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] @@ -30237,14 +30197,6 @@ | ^~ Compiling dirac_exchange.c... Compiling perdew_wang.c... -perdew_wang.c: In function 'R_Perdew_Wang': -perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 46 | double sevensixth; - | ^~~~~~~~~~ -perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 45 | double onesixth; - | ^~~~~~~~ -Compiling perdew_zunger.c... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -30257,6 +30209,14 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ +perdew_wang.c: In function 'R_Perdew_Wang': +perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 46 | double sevensixth; + | ^~~~~~~~~~ +perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 45 | double onesixth; + | ^~~~~~~~ +Compiling perdew_zunger.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -30269,6 +30229,8 @@ | ^~~~~~~~~ Compiling vosko.c... Compiling pbe_exchange.c... +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... vosko.c: In function 'R_Vosko': vosko.c:86:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 86 | double two_to_onethird; @@ -30283,17 +30245,6 @@ pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ -Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -schrodin.c: In function 'R_Schrodinger': -schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] - 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -schrodin.c:46:16: note: 'de' was declared here - 46 | double E, de, - | ^~ -Compiling becke_exchange.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 50 | double sevensixth; @@ -30301,11 +30252,27 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +Compiling revpbe_correlation.c... revpbe_exchange.c: In function 'R_revPBE_Exchange': revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +schrodin.c: In function 'R_Schrodinger': +schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] + 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +schrodin.c:46:16: note: 'de' was declared here + 46 | double E, de, + | ^~ revpbe_correlation.c: In function 'R_revPBE_Correlation': +revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] + 52 | double sevensixth; + | ^~~~~~~~~~ +revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] + 51 | double onesixth; + | ^~~~~~~~ +Compiling becke_exchange.c... +Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -30340,14 +30307,6 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] - 52 | double sevensixth; - | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; - | ^~~~~~~~ -Compiling lyp_correlation.c... -Compiling hamann.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -30355,19 +30314,38 @@ lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] 27 | double smallnumber; | ^~~~~~~~~~~ +Compiling hamann.c... Compiling troullier.c... -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ +Compiling xpansion.c... troullier.c: In function 'solve_Troullier': troullier.c:191:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 191 | double al,amesh,rmax,Zion; | ^~~~~ -Compiling xpansion.c... Compiling gaussj.c... Compiling vanderbilt.c... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ Compiling xpansion2.c... +gaussj.c: In function 'gaussj': +gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:9: note: 'icol' was declared here + 27 | int icol,irow; + | ^~~~ +gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] + 62 | if (irow != icol) + | ^ +gaussj.c:27:14: note: 'irow' was declared here + 27 | int icol,irow; + | ^~~~ +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ +Compiling psp1d.c... xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] 61 | double r1,r2,r3,r5,r7,r9,r11; @@ -30384,41 +30362,22 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -Compiling psp1d.c... -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ Compiling generate_rho_semicore.c... -gaussj.c: In function 'gaussj': -gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:9: note: 'icol' was declared here - 27 | int icol,irow; - | ^~~~ -gaussj.c:62:12: warning: 'irow' may be used uninitialized [-Wmaybe-uninitialized] - 62 | if (irow != icol) - | ^ -gaussj.c:27:14: note: 'irow' was declared here - 27 | int icol,irow; - | ^~~~ +Compiling debug.c... hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); | ^~~~~~~~~~~~~~~~~~~ -Compiling debug.c... hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ Compiling rhamann.c... +Compiling rtroullier.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -Compiling rtroullier.c... Compiling rpsp.c... -Making all in paw_atom rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; @@ -30433,7 +30392,6 @@ rpsp.c:73:10: warning: unused variable 'p1' [-Wunused-variable] 73 | int p, p1, p2; | ^~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' rpsp.c: At top level: rpsp.c:53:23: warning: 'clocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; @@ -30441,6 +30399,7 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ +Making all in paw_atom xpansion.c: In function 'get_c0_c10': xpansion.c:341:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 341 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -30448,6 +30407,7 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' xpansion.c: In function 'get_c0_c12': xpansion.c:434:28: warning: 'ddelta' may be used uninitialized [-Wmaybe-uninitialized] 434 | ddelta = -fdnew*ddelta/(fdnew-fdold); @@ -30473,24 +30433,8 @@ Compiling paw_kinetic_energy.c... Compiling paw_potential.c... Compiling paw_dirac_exchange.c... -Compiling paw_hartree.c... Compiling paw_vosko.c... -paw_atom.c: In function 'paw_init_paw_atom': -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ +Compiling paw_hartree.c... paw_atom_driver.c: In function 'paw_atom_driver_': paw_atom_driver.c:116:11: warning: unused variable 'full_filename' [-Wunused-variable] 116 | char *full_filename = (char *) malloc(m9+25+5); @@ -30627,9 +30571,13 @@ paw_atom_driver.c:82:15: warning: unused variable 'nl' [-Wunused-variable] 82 | int *nl; | ^~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:80:12: warning: unused variable 'over_fourpi' [-Wunused-variable] 80 | double over_fourpi; | ^~~~~~~~~~~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ @@ -30645,21 +30593,26 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_potential.c: In function 'paw_print_paw_potential_to_file': -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_blochl': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; @@ -30671,6 +30624,13 @@ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -30683,6 +30643,15 @@ Compiling paw_my_constants.c... Compiling paw_utilities.c... Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... +paw_output.c: In function 'paw_generate_basis_file': +paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] + 39 | double** psi_ps0; + | ^~~~~~~ +paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] + 26 | double tmp; + | ^~~ paw_orbitals.c: In function 'paw_print_orbitals_to_file': paw_orbitals.c:683:26: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 683 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); @@ -30711,15 +30680,6 @@ paw_orbitals.c:729:13: note: 'sprintf' output between 7 and 340 bytes into a destination of size 20 729 | sprintf(title,"%s (%f)",nl_name,eigenvalue[i]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -Compiling paw_sdir.c... -Compiling paw_my_memory.c... -paw_output.c: In function 'paw_generate_basis_file': -paw_output.c:39:14: warning: variable 'psi_ps0' set but not used [-Wunused-but-set-variable] - 39 | double** psi_ps0; - | ^~~~~~~ -paw_output.c:26:12: warning: variable 'tmp' set but not used [-Wunused-but-set-variable] - 26 | double tmp; - | ^~~ paw_basis.c: In function 'paw_print_basis_to_file': paw_basis.c:1217:30: warning: ' (' directive writing 2 bytes into a region of size between 1 and 20 [-Wformat-overflow=] 1217 | sprintf(title,"%s (%f)",nl_name,e_ps[i]); @@ -30763,8 +30723,8 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... -Compiling nwpw_scf_mixing.F... Compiling nwpw_list.F... +Compiling nwpw_scf_mixing.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... @@ -30772,6 +30732,7 @@ Compiling nwpw_rdf.F... Compiling pair_dist.F... Compiling pair_dist2.F... +Compiling pair_distab.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -30780,8 +30741,8 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling pair_distab.F... Compiling auto_corr.F... +Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: 60 | call Parallel_Brdcst_values(MASTER,1,volume) @@ -30789,7 +30750,6 @@ 61 | call Parallel_Brdcst_values(MASTER,9,unita) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... @@ -30818,6 +30778,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... +Compiling nwpw_double_factorial.F... +Compiling nwpw_kbpp_ray.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -30826,8 +30788,6 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_double_factorial.F... -Compiling nwpw_kbpp_ray.F... Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... @@ -30840,7 +30800,6 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ -Compiling btdb.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -30865,9 +30824,8 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling btdb.F... Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... nwpw_emachine.c: In function 'nwpw_gencode': nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; @@ -30875,11 +30833,11 @@ nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ -Compiling nwpw_born.F... nwpw_emachine.c: In function 'nwpw_emachine': nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ +Compiling task_paulsmatrix.F... nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; @@ -30888,16 +30846,10 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... Compiling nwpw_cdft.F... Compiling nwpw_fftpack3d.F... -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -30962,6 +30914,14 @@ 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -31027,16 +30987,16 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling nwpw_gaunt.F... -Compiling nwpw_gintegrals3.F... Compiling nwpw_compcharge.F... -Compiling nwpw_vosko.F... +Compiling nwpw_gintegrals3.F... Compiling nwpw_xc.F... -Compiling nwpw_SpecialKummer.F... +Compiling nwpw_vosko.F... Compiling nwpw_gga.F... -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' +Compiling nwpw_SpecialKummer.F... Compiling nwpw_GaussBessel.F... Compiling nwpw_WGaussian.F... Compiling nwpw_gauss_weights.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -31291,8 +31251,8 @@ Making all in linesearch make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/linesearch' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/linesearch' -Compiling Order_Values.F... Compiling linesearch.F... +Compiling Order_Values.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/linesearch' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/linesearch' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -31435,22 +31395,6 @@ 368 | C2 = metadynamics_coordnumber(sprik,n,m,r0, | 1 Warning: Type mismatch in argument 'rion' at (1); passed REAL(8) to INTEGER(8) -metadynamics.F:71:51: - - 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) - | 2 -...... - 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -metadynamics.F:648:41: - - 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) - | 2 -...... - 648 | > nxmeta_all,dbl_mb(ymeta(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). metadynamics_input.F:272:57: 174 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,sindx) @@ -31979,6 +31923,22 @@ 2096 | value = value.and.rtdb_put(rtdb,rtdb_name,mt_int,1,nxmeta_all) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +metadynamics.F:71:51: + + 44 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,maxmetaprintcount)) + | 2 +...... + 71 | if (.not.btdb_get(rtdb,rtdb_name,mt_dbl,1,dTtempered)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +metadynamics.F:648:41: + + 625 | value= value.and.btdb_put(rtdb,rtdb_name,mt_int,1,metacount) + | 2 +...... + 648 | > nxmeta_all,dbl_mb(ymeta(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/MetaDynamics' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock @@ -32752,7 +32712,6 @@ Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -32763,6 +32722,7 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn1_rpa.F... Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... Compiling nwpwxc_c_vwn4.F... @@ -32781,13 +32741,12 @@ nwpwxcP_xc_b97.c:551:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ +Compiling nwpwxc_xc_kt1.F... nwpwxc_vdw3c.F:3035:31: 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' -Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32804,6 +32763,7 @@ 612 | if (np.gt.1) call GA_DGOP(9+MSGDBL,cc6ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:1311:41: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32868,9 +32828,16 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxc_vdw3b.F:1337:6: + + 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) + | ^ +Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] Compiling nwpwxc_x_ssbD_1.F... Compiling nwpwxc_c_perdew81.F... Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... +Compiling nwpwxc_x_pw6.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -32883,13 +32850,6 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -nwpwxc_vdw3b.F:1337:6: - - 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) - | ^ -Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_pw6.F... Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... @@ -32897,11 +32857,6 @@ using existing dftd3.tgz patching file nwpwxc_vdw3a.F Compiling nwpwxc_vdw3a.F... -nwpwxc_vdw3b.F:1139:9: - - 1139 | if(nl.lt.2)then - | ^ -Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32918,11 +32873,6 @@ 1786 | if (np.gt.1) call GA_DGOP(9+MSGDBL,r2ab,n*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nwpwxc_vdw3b.F:1109:23: - - 1109 | integer i,j,nn,nl - | ^ -note: 'nl' was declared here nwpwxc_vdw3a.F:1787:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -32995,6 +32945,16 @@ 2605 | if (np.gt.1) call GA_DGOP(9+MSGDBL,g,3*n,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +nwpwxc_vdw3b.F:1139:9: + + 1139 | if(nl.lt.2)then + | ^ +Warning: 'nl' may be used uninitialized [-Wmaybe-uninitialized] +nwpwxc_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here nwpwxc_vdw3a.F:1972:13: 1972 | . -e6,-e8,edisp @@ -33103,6 +33063,14 @@ Compiling psi_dmatrix.F... Compiling psi_read.F... Compiling psi_write.F... +Compiling rho_write.F... +rho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Grassman.F:805:21: 142 | call ycopy(2*n*nfft3d,A,1,C,1) @@ -33119,77 +33087,22 @@ 805 | call ycopy(n*n,0.0d0,0,MM,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling rho_write.F... -psi_write.F:105:26: - - 104 | call iwrite(6,version,1) - | 2 - 105 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:108:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 108 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:264:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:267:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 267 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:425:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 425 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:428:26: - - 104 | call iwrite(6,version,1) - | 2 -...... - 428 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:583:26: +psi_dmatrix.F:338:20: - 104 | call iwrite(6,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 583 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_write.F:586:26: + 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psi_dmatrix.F:269:22: - 104 | call iwrite(6,version,1) - | 2 + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -33317,23 +33230,71 @@ 673 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_dmatrix.F:338:20: +psi_write.F:105:26: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 + 105 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:108:26: + + 104 | call iwrite(6,version,1) + | 2 ...... - 338 | call ycopy(nn,0.0d0,0,dbl_mb(v0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -psi_dmatrix.F:269:22: + 108 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:264:26: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 264 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:267:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 267 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:425:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 425 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:428:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 428 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:583:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 583 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psi_write.F:586:26: + + 104 | call iwrite(6,version,1) + | 2 +...... + 586 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rho_read.F... +Compiling v_psi_read.F... rho_read.F:82:25: 81 | call iread(5,version,1) @@ -33349,8 +33310,6 @@ 104 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_psi_read.F... -Compiling v_psi_write.F... v_psi_read.F:89:22: 88 | call iread(5,version,1) @@ -33382,6 +33341,7 @@ 107 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling v_psi_write.F... v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -33389,7 +33349,6 @@ 101 | call iwrite(6,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling psi_new.F... v_psi_write.F:104:26: 100 | call iwrite(6,version,1) @@ -33398,7 +33357,10 @@ 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling psi_new.F... Compiling v_psi_new.F... +Compiling psi_history.F... +Compiling psi_write_filename.F... psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -33407,11 +33369,6 @@ 138 | > 'nwpw:lcao_print',mt_log,1,lcao_print)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling psi_history.F... -Compiling psi_write_filename.F... -Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... psi_write_filename.F:92:26: 91 | call iwrite(6,version,1) @@ -33443,7 +33400,8 @@ 246 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rho_symmetrizer.F... +Compiling psi_read_filename.F... +Compiling polarizability.F... psi_read_filename.F:76:22: 75 | call iread(5,version,1) @@ -33507,6 +33465,8 @@ 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -34045,8 +34005,8 @@ Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_exc.F... Compiling v_dirac.F... Compiling v_mexc.F... @@ -34073,6 +34033,7 @@ 290 | call D3dB_r_Zero_Ends(1,dcpl_mb(dpsi(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling b3lyp.F... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -34173,8 +34134,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling b3lyp.F... -Compiling bnl2007_x.F... v_mexc.F:387:72: 387 | fdn(1) = xfdn(1) @@ -34195,7 +34154,9 @@ 41 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling bnl2007_x.F... Compiling hsepbe.F... +Compiling beef_gga.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -34236,7 +34197,6 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here -Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... @@ -34310,6 +34270,38 @@ Compiling pspw_hfx.F... Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... +pspw_hfx_localized.F:306:23: + + 296 | > psi_r,1, + | 2 +...... + 306 | > psi1,1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_hfx_localized.F:481:36: + + 296 | > psi_r,1, + | 2 +...... + 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_hfx_localized.F:727:53: + + 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) + | 2 +...... + 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_hfx_localized.F:732:36: + + 300 | > dcpl_mb(A(1)),1.0d0, + | 2 +...... + 732 | > dbl_mb(tmat2(1)), 1.0d0, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_shfx.F:946:72: 946 | > real_mb(dn(1))) @@ -34451,38 +34443,6 @@ 1420 | > real_mb(Hpsi_r_replicated(1))) | 1 Warning: Missing actual argument for argument '_formal_18' at (1) -pspw_hfx_localized.F:306:23: - - 296 | > psi_r,1, - | 2 -...... - 306 | > psi1,1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_hfx_localized.F:481:36: - - 296 | > psi_r,1, - | 2 -...... - 481 | call ycopy(3*(ne(1)+ne(2)),0.0d0,0,dbl_mb(rwav(1)),1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pspw_hfx_localized.F:727:53: - - 293 | call Dneall_mm_transpose(0,dbl_mb(rotmat21(1)),dcpl_mb(A(1))) - | 2 -...... - 727 | call Dneall_mm_transpose(0,dbl_mb(tmat1(1)),dbl_mb(tmat2(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_hfx_localized.F:732:36: - - 300 | > dcpl_mb(A(1)),1.0d0, - | 2 -...... - 732 | > dbl_mb(tmat2(1)), 1.0d0, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_hfx.F:99:37: 46 | if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on)) @@ -35250,11 +35210,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -35285,6 +35240,11 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +paw.F:3420:23: + + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -35332,22 +35292,6 @@ Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_lmbfgs3.F:80:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs3.F:93:25: - - 86 | > dbl_mb(ss(1)), - | 2 -...... - 93 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_diis.F:78:26: 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) @@ -35364,6 +35308,46 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +pspw_lmbfgs2.F:83:32: + + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 +...... + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:85:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:97:25: + + 91 | > dbl_mb(ss(1)), + | 2 +...... + 97 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:51: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:91:36: 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) @@ -35372,6 +35356,14 @@ 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs3.F:80:40: + + 26 | call pspw_Grsm_list_store(2*m-1,g) + | 2 +...... + 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:93:40: 30 | call pspw_Grsm_list_store(2*m-1,g) @@ -35380,14 +35372,14 @@ 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:83:32: +pspw_lmbfgs3.F:93:25: - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 + 86 | > dbl_mb(ss(1)), + | 2 ...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 93 | > s, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_lmbfgs.F:111:25: 99 | > dbl_mb(ss(1)), @@ -35396,14 +35388,6 @@ 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:85:40: - - 26 | call pspw_Grsm_list_store(2*m-1,g) - | 2 -...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -35420,30 +35404,6 @@ 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:97:25: - - 91 | > dbl_mb(ss(1)), - | 2 -...... - 97 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: - - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 -...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) @@ -35570,6 +35530,14 @@ Compiling psp_formatter.F... Compiling psp_stress_formatter.F... Compiling pawppv1.F... +Compiling hghppv1.F... +Compiling HGH_local.F... +Compiling HGH_nonlocal.F... +Compiling Tesseral.F... +Compiling kbppv3.F... +Compiling kbppv3-stress.F... +Compiling setup_kbpp.f... +Compiling kbpp_ray.F... psp_formatter_input.F:238:36: 192 | > mt_int,1,kbpp_number)) @@ -35578,7 +35546,77 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling hghppv1.F... +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:121:27: + + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghppv1.F:359:23: + + 357 | call iwrite(2,psp_type,1) + | 2 + 358 | call iwrite(2,version,1) + 359 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghppv1.F:362:23: + + 360 | call dwrite(2,unita,9) + | 2 + 361 | call cwrite(2,atom,2) + 362 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:363:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 363 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:380:41: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 380 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghppv1.F:382:23: + + 360 | call dwrite(2,unita,9) + | 2 +...... + 382 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -35595,22 +35633,6 @@ 98 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress_formatter.F:79:33: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 79 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35651,6 +35673,14 @@ 448 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:79:33: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 79 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). pawppv1.F:450:23: 427 | call dwrite(2,unita,9) @@ -35659,6 +35689,14 @@ 450 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:461:23: 427 | call dwrite(2,unita,9) @@ -35715,84 +35753,6 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling HGH_local.F... -Compiling HGH_nonlocal.F... -Compiling Tesseral.F... -hghppv1.F:121:27: - - 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hghppv1.F:359:23: - - 357 | call iwrite(2,psp_type,1) - | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghppv1.F:362:23: - - 360 | call dwrite(2,unita,9) - | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:363:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 363 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:380:41: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 380 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghppv1.F:382:23: - - 360 | call dwrite(2,unita,9) - | 2 -...... - 382 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3.F... -Compiling kbppv3-stress.F... -Compiling setup_kbpp.f... -Compiling kbpp_ray.F... -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) kbppv3.F:110:48: 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35849,7 +35809,6 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -35881,9 +35840,11 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -35924,7 +35885,6 @@ 453 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -35953,7 +35913,6 @@ Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -36010,6 +35969,7 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... kbppv3e_stress.F:112:48: @@ -36112,6 +36072,31 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' Compiling wvfnc_init_input.F... Compiling wvfnc_init.F... +Compiling wvfnc_new.F... +Compiling wvfnc_expander_input.F... +Compiling wvfnc_expander.F... +Compiling wvfnc_reformat.F... +Compiling wvfnc_ionize.F... +Compiling wvfnc_adjust.F... +Compiling wvfnc_convert_restricted.F... +Compiling v_wvfnc_init_input.F... +Compiling v_wvfnc_init.F... +Compiling v_wvfnc_new.F... +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:70:19: + + 66 | call iread(5,version,1) + | 2 +...... + 70 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -36136,144 +36121,176 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling wvfnc_new.F... -Compiling wvfnc_expander_input.F... -wvfnc_init.F:56:57: +wvfnc_reformat.F:82:20: - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 + 81 | call iwrite(6,version,1) + | 2 + 82 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:85:20: + + 81 | call iwrite(6,version,1) + | 2 ...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 + 85 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_reformat.F:122:24: + + 68 | call dread(5,unita,9) + | 2 +...... + 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:123:24: + + 83 | call dwrite(6,unita2,9) + | 2 +...... + 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_init.F:115:20: +v_wvfnc_init.F:46:59: - 114 | call iwrite(6,version,1) + 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) + | 2 +...... + 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_convert_restricted.F:60:19: + + 59 | call iread(5,version,1) + | 2 + 60 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:90:20: + + 89 | call iwrite(6,version,1) | 2 - 115 | call iwrite(6,ngrid,3) + 90 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: +v_wvfnc_init.F:93:20: - 114 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 ...... - 118 | call iwrite(6,ne,2) + 93 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:141:22: +wvfnc_convert_restricted.F:63:19: - 116 | call dwrite(6,unita,9) + 59 | call iread(5,version,1) + | 2 +...... + 63 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_init.F:103:22: + + 91 | call dwrite(6,unita,9) | 2 ...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling wvfnc_expander.F... -Compiling wvfnc_reformat.F... -Compiling wvfnc_ionize.F... -wvfnc_new.F:169:20: +wvfnc_convert_restricted.F:78:20: - 168 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 169 | call iwrite(6,ngrid,3) + 78 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:172:20: +wvfnc_convert_restricted.F:81:20: - 168 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 172 | call iwrite(6,ne,2) + 81 | call iwrite(6,nne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_new.F:199:26: +wvfnc_convert_restricted.F:102:23: - 170 | call dwrite(6,unita,9) - | 2 + 61 | call dread(5,unita,9) + | 2 ...... - 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 + 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_new.F:297:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 297 | call dwrite(6,fz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:299:30: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 299 | call dwrite(6,fy,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -wvfnc_new.F:301:30: +wvfnc_convert_restricted.F:105:24: - 170 | call dwrite(6,unita,9) - | 2 + 79 | call dwrite(6,unita,9) + | 2 ...... - 301 | call dwrite(6,fx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling wvfnc_adjust.F... -Compiling wvfnc_convert_restricted.F... -wvfnc_reformat.F:67:19: + 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_convert_restricted.F:115:19: - 66 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 67 | call iread(5,ngrid,3) +...... + 115 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:84:19: +wvfnc_convert_restricted.F:118:19: - 83 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 84 | call iread(5,ngrid,3) +...... + 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:70:19: +wvfnc_init.F:56:57: - 66 | call iread(5,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 70 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:82:20: + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 82 | call iwrite(6,ngrid,3) + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:85:20: +wvfnc_init.F:118:20: - 81 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 85 | call iwrite(6,ne,2) + 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_reformat.F:122:24: +wvfnc_init.F:141:22: - 68 | call dread(5,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 122 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_reformat.F:123:24: +wvfnc_ionize.F:84:19: - 83 | call dwrite(6,unita2,9) - | 2 -...... - 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:87:19: 83 | call iread(5,version,1) @@ -36289,6 +36306,21 @@ 102 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:63:19: + + 62 | call iread(5,version,1) + | 2 + 63 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expander.F:66:19: + + 62 | call iread(5,version,1) + | 2 +...... + 66 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:105:20: 101 | call iwrite(6,version,1) @@ -36313,71 +36345,107 @@ 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_init.F... -wvfnc_convert_restricted.F:60:19: - - 59 | call iread(5,version,1) - | 2 - 60 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:63:19: - - 59 | call iread(5,version,1) - | 2 -...... - 63 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:78:20: +wvfnc_expander.F:76:20: - 77 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 78 | call iwrite(6,ngrid,3) + 76 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:81:20: +wvfnc_expander.F:79:20: - 77 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 81 | call iwrite(6,nne,2) + 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:102:23: +wvfnc_expander.F:109:23: - 61 | call dread(5,unita,9) + 64 | call dread(5,unita,9) | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:105:24: +wvfnc_expander.F:116:24: - 79 | call dwrite(6,unita,9) + 77 | call dwrite(6,unita,9) | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_convert_restricted.F:115:19: +wvfnc_new.F:169:20: - 59 | call iread(5,version,1) - | 2 + 168 | call iwrite(6,version,1) + | 2 + 169 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_new.F:172:20: + + 168 | call iwrite(6,version,1) + | 2 ...... - 115 | call iread(5,ngrid,3) - | 1 + 172 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_convert_restricted.F:118:19: +wvfnc_new.F:199:26: - 59 | call iread(5,version,1) - | 2 + 170 | call dwrite(6,unita,9) + | 2 ...... - 118 | call iread(5,ne,2) - | 1 + 199 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_new.F:297:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 297 | call dwrite(6,fz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:299:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 299 | call dwrite(6,fy,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +wvfnc_new.F:301:30: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 301 | call dwrite(6,fx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +v_wvfnc_new.F:60:20: + + 59 | call iwrite(6,version,1) + | 2 + 60 | call iwrite(6,ngrid,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling v_wvfnc_new.F... +v_wvfnc_new.F:63:20: + + 59 | call iwrite(6,version,1) + | 2 +...... + 63 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_wvfnc_new.F:73:22: + + 61 | call dwrite(6,unita,9) + | 2 +...... + 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -36489,46 +36557,8 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling pspw_wannier.F... -v_wvfnc_new.F:60:20: - - 59 | call iwrite(6,version,1) - | 2 - 60 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:63:20: - - 59 | call iwrite(6,version,1) - | 2 -...... - 63 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_new.F:73:22: - - 61 | call dwrite(6,unita,9) - | 2 -...... - 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_wvfnc_init.F:46:59: - - 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -36537,104 +36567,31 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -v_wvfnc_init.F:90:20: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:93:20: - - 89 | call iwrite(6,version,1) - | 2 -...... - 93 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_wvfnc_init.F:103:22: - - 91 | call dwrite(6,unita,9) - | 2 -...... - 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling silvestrelli_overlap.F... -wvfnc_expander.F:63:19: - - 62 | call iread(5,version,1) - | 2 - 63 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:66:19: - - 62 | call iread(5,version,1) - | 2 -...... - 66 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:76:20: - - 75 | call iwrite(6,version,1) - | 2 - 76 | call iwrite(6,dngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:79:20: - - 75 | call iwrite(6,version,1) - | 2 -...... - 79 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_expander.F:109:23: - - 64 | call dread(5,unita,9) - | 2 -...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_expander.F:116:24: - - 77 | call dwrite(6,unita,9) - | 2 -...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... -silvestrelli_overlap.F:60:72: +Compiling pspw_wannier2.F... +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: +silvestrelli_overlap_old.F:38:22: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here -Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -silvestrelli_overlap_old.F:53:72: +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling wvfnc_expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -36651,14 +36608,10 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -36705,6 +36658,14 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). silvestrelli_overlap.F:187:72: 187 | psis = rgrid(1) + n2ft3d @@ -36715,29 +36676,6 @@ 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... -makenodefunctions.F:113:72: - - 113 | call psi_derivative_f(itype,gx,gy,gz,psir) - | 1 -Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) -makenodefunctions.F:133:28: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -makenodefunctions.F:133:33: - - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 -...... - 133 | call Pack_c_copy(1,psir,psiout(shift1)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -36848,6 +36786,28 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling makenodefunctions.F... +makenodefunctions.F:113:72: + + 113 | call psi_derivative_f(itype,gx,gy,gz,psir) + | 1 +Warning: Type mismatch in argument 'f' at (1); passed REAL(8) to COMPLEX(8) +makenodefunctions.F:133:28: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +makenodefunctions.F:133:33: + + 112 | call Pack_c_Copy(1,psiin(shift1),psir) + | 2 +...... + 133 | call Pack_c_copy(1,psir,psiout(shift1)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -36861,6 +36821,37 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cpsd' Compiling cpsd_input.F... Compiling cpmd_input.F... +Compiling cpsdv5.F... +Compiling cpmdv5.F... +Compiling mmsdv1.F... +Compiling inner_loop_md.F... +Compiling mm_loop.F... +Compiling psi_lmbda.f... +Compiling psi_lmbda_sic.f... +Compiling psi_lmbda_paw.f... +Compiling psi_lmbda2.f... +Compiling psi_lmbda3.f... +cpsdv5.F:790:2: + + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] +psi_lmbda3.f:179:20: + + 126 | > tmp(s21),n, + | 2 +...... + 179 | > psi1(1,n1(ms)),2*npack1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_lmbda3.f:182:20: + + 129 | > tmp(sa1),n) + | 2 +...... + 182 | > psi2(1,n1(ms)),2*npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsd_input.F:136:54: 116 | > geometry_optimize) @@ -36869,15 +36860,6 @@ 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling cpsdv5.F... -Compiling cpmdv5.F... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] -Compiling mmsdv1.F... -Compiling inner_loop_md.F... cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -36886,9 +36868,6 @@ 172 | value = rtdb_put(rtdb,'cpmd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling mm_loop.F... -Compiling psi_lmbda.f... -Compiling psi_lmbda_sic.f... inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -36905,7 +36884,7 @@ 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling psi_lmbda_paw.f... +Compiling psi_lmbda_omp.F... cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -36914,7 +36893,7 @@ 354 | call ycopy(2*npack1*(neq(1)+neq(2)),0.0d0,0,dcpl_mb(psi1(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda2.f... +Compiling fei_output.F... cpmdv5.F:412:42: 230 | call ycopy(60,0.0d0,0,E,1) @@ -36923,43 +36902,8 @@ 412 | call ycopy(2*(neq(1)+neq(2))*npack1,dcpl_mb(psi1(1)),1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda3.f... -psi_lmbda3.f:179:20: - - 126 | > tmp(s21),n, - | 2 -...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: - - 129 | > tmp(sa1),n) - | 2 -...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling psi_lmbda_omp.F... -Compiling fei_output.F... Compiling dipole_motion.F... Compiling pspw_et.F... -cpsdv5.F:995:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 995 | > dcpl_mb(psi1(1)),1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -cpsdv5.F:996:19: - - 230 | call ycopy(60,0.0d0,0,E,1) - | 2 -...... - 996 | > dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling runsocket.F... runsocket.F:100:42: @@ -37002,6 +36946,22 @@ 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsdv5.F:995:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 995 | > dcpl_mb(psi1(1)),1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsdv5.F:996:19: + + 230 | call ycopy(60,0.0d0,0,E,1) + | 2 +...... + 996 | > dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -37017,6 +36977,14 @@ Compiling pspw_noit_energy.F... Compiling pspw_energy.F... Compiling pspw_gradient.F... +Compiling pspw_bq_gradient.F... +Compiling pspw_stress.F... +Compiling cgsdv5.F... +Compiling cgmontecarlov1.F... +Compiling cgoptimize1.F... +Compiling cgmdv5.F... +Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -37033,7 +37001,7 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling pspw_bq_gradient.F... +Compiling cgsd_energy.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -37042,11 +37010,32 @@ 445 | > rtdb_put(rtdb,'cgsd:npsp', mt_int,1,npsp) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling pspw_stress.F... -Compiling cgsdv5.F... -Compiling cgmontecarlov1.F... -Compiling cgoptimize1.F... -Compiling cgmdv5.F... +Compiling cgsd_excited.F... +Compiling cgsd_oep_eigenvalues.F... +mmmdv1.F:719:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +mmmdv1.F:729:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mmmdv1.F:732:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -37079,8 +37068,7 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling mmmdv1.F... -Compiling cgsd_noit_energy.F... +Compiling cgminimize.F... cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -37113,7 +37101,6 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_energy.F... cgoptimize1.F:716:25: 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -37146,8 +37133,6 @@ 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgsd_excited.F... -Compiling cgsd_oep_eigenvalues.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -37188,7 +37173,6 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -37213,30 +37197,6 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... @@ -37259,28 +37219,8 @@ | ^ note: 'enew' was declared here Compiling md_energy.F... -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here Compiling kp_structure.F... Compiling pspw_director.F... -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -37317,6 +37257,26 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -37337,24 +37297,16 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cgsd' Making all in analysis make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' Making all in APC +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis_input.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling analysis.F... Compiling orb_pop.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Compiling orb_pop_kawai.F... Compiling orb_pop_aorb.F... Compiling orb.F... -analysis.F:167:40: - - 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then - | 2 -...... - 167 | > dbl_mb(b0(1)+(k-1)*6))) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... orb.F:75:45: @@ -37365,7 +37317,14 @@ 75 | > dbl_mb(b0(1)+(k-1)*6))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' +analysis.F:167:40: + + 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then + | 2 +...... + 167 | > dbl_mb(b0(1)+(k-1)*6))) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -37427,6 +37386,7 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -37448,22 +37408,10 @@ Compiling cell_optimize_input.F... Compiling cell_optimize.F... Compiling update_unitcell.F... -cell_optimize.F:44:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 44 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cell_optimize.F:48:32: - - 36 | > mt_int,1,optimize_strategy) - | 2 -...... - 48 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_stress_numerical.F... +Compiling pspw_force_numerical.F... +Compiling force_fd.F... +Compiling stress_fd.F... cell_optimize_input.F:250:32: 244 | > mt_int,1,optimize_strategy) @@ -37472,7 +37420,6 @@ 250 | > mt_int,6,optimize_lattice) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pspw_stress_numerical.F... cell_optimize_input.F:253:32: 244 | > mt_int,1,optimize_strategy) @@ -37489,9 +37436,22 @@ 256 | > mt_dbl,6,lattice_tolerances) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling pspw_force_numerical.F... -Compiling force_fd.F... -Compiling stress_fd.F... +cell_optimize.F:44:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 44 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cell_optimize.F:48:32: + + 36 | > mt_int,1,optimize_strategy) + | 2 +...... + 48 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -37588,9 +37548,10 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/cell_optimize' Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Making all in pspw_LJ +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... Compiling pspw_2qmmm.F... @@ -37683,7 +37644,6 @@ 106 | if (btdb_get(rtdb,rtdb_name,mt_dbl,1,qmmm_lmbda)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_LJ.F... pspw_LJ.F:99:59: @@ -37695,9 +37655,9 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a pspw_LJ.o +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' @@ -37812,6 +37772,7 @@ Compiling pspw_dplot.F... Compiling pspw_dplot_iteration.F... Compiling ELF.F... +Compiling Ursenbach_smoother.F... pspw_dplot_input.F:291:42: 82 | value = rtdb_put(rtdb,'pspw_dplot:count',mt_int,1,count) @@ -37828,7 +37789,6 @@ 602 | if (.not.rtdb_put(rtdb,'pspw_dplot:ncell',mt_int,3,ncell)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling Ursenbach_smoother.F... ELF.F:83:30: 72 | call D3dB_r_Zero_Ends(1,dbl_mb(dns(1))) @@ -37943,6 +37903,12 @@ Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vhxcmatrix.F... +Compiling lcao_init_dn.F... +Compiling lcao_new_dn.F... +Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -37951,10 +37917,6 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_generate_vnlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_init_dn.F... -Compiling lcao_new_dn.F... lcao_generate_vlmatrix.F:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -37963,7 +37925,6 @@ 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling lcao_make_psi.F... lcao_generate_vlmatrix.F:99:33: 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) @@ -37988,13 +37949,6 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcao_write_psi.F... -Compiling lcaov1.F... -lcao_generate_vlmatrix.F:40:72: - - 40 | vpsi = vlr_l(1) - | ^ -Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -38003,11 +37957,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vlmatrix.F:20:28: - - 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi - | ^ -note: 'vlr_l' declared here lcao_generate_vhxcmatrix.F:172:44: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -38016,6 +37965,17 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +lcao_generate_vlmatrix.F:40:72: + + 40 | vpsi = vlr_l(1) + | ^ +Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +lcao_generate_vlmatrix.F:20:28: + + 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi + | ^ +note: 'vlr_l' declared here +Compiling lcaov1.F... lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -38092,26 +38052,26 @@ Compiling paw_utils.F... Compiling io_utils.F... Compiling chkerr.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling double_factorial.f... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling bessel_transform.F... Compiling paw_gauss_weights.F... +Compiling paw_spher_grid.F... +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] double_factorial.f:15:72: 15 | end | ^ Warning: '__result_double_factorial' may be used uninitialized [-Wmaybe-uninitialized] -Compiling paw_spher_grid.F... double_factorial.f:1:48: 1 | double precision function double_factorial(n) | ^ note: '__result_double_factorial' was declared here -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_utils' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_utils' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -38124,11 +38084,11 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_basis' Compiling paw_basis.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_small_basis.F... -f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] Compiling paw_basis_data.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] paw_basis.F:365:27: 359 | call BRDCST(9+MSGDBL,r1, mdtob(msglen),MASTER) @@ -38457,8 +38417,8 @@ Making all in paw_core make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' -Compiling paw_matrix_core.F... Compiling paw_energy_core_atom.F... +Compiling paw_matrix_core.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_core' @@ -39397,10 +39357,10 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling task_band.F... -Compiling band_energy.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' -Compiling band_noit_energy.F... +Compiling band_energy.F... Compiling band_gradient.F... +Compiling band_noit_energy.F... Compiling band_stress.F... band_energy.F:69:51: @@ -39429,6 +39389,8 @@ Compiling c_cgminimize2.F... Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -39437,8 +39399,6 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize0.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -39811,6 +39771,42 @@ Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... +Compiling integrate_kbpp_band_orb.F... +Compiling kbpp_band_ray.F... +Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_ray.F... +kbpp_band_orb.F:104:48: + + 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:240:23: + + 239 | call iwrite(2,version,1) + | 2 + 240 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_band_orb.F:245:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 245 | call dwrite(2,rcut,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_band_orb.F:246:23: + + 241 | call dwrite(2,unita,9) + | 2 +...... + 246 | call dwrite(2,lmbda,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -39850,42 +39846,6 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:104:48: - - 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 104 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:240:23: - - 239 | call iwrite(2,version,1) - | 2 - 240 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_orb.F:245:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 245 | call dwrite(2,rcut,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_orb.F:246:23: - - 241 | call dwrite(2,unita,9) - | 2 -...... - 246 | call dwrite(2,lmbda,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_orb.F... -Compiling kbpp_band_ray.F... -Compiling integrate_kbpp_band_ray.F... -Compiling integrate_kbpp_band_local_new.F... -Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... kbpp_band_stress.F:106:27: @@ -39922,8 +39882,6 @@ Compiling Spherical_band.F... Compiling hghpp_band.F... Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -39972,55 +39930,8 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling integrate_kbpp_e_band_nonlocal_new.F... -kbpp_e_band.F:125:48: - - 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:126:49: - - 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:386:23: - - 384 | call iwrite(2,psp_type,1) - | 2 - 385 | call iwrite(2,version,1) - 386 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_e_band.F:389:23: - - 387 | call dwrite(2,unita,9) - | 2 - 388 | call cwrite(2,atom,2) - 389 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:390:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 390 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_e_band.F:405:23: - - 387 | call dwrite(2,unita,9) - | 2 -...... - 405 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -40068,6 +39979,14 @@ 345 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:125:48: + + 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 125 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rkbpp_band.F:359:22: 342 | call dwrite(2,unita,9) @@ -40084,9 +40003,60 @@ 363 | call dwrite(2,dcpl_mb(vnl_indx),nsize*nprj_out*4) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +kbpp_e_band.F:126:49: + + 120 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 126 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:386:23: + + 384 | call iwrite(2,psp_type,1) + | 2 + 385 | call iwrite(2,version,1) + 386 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbpp_e_band.F:389:23: + + 387 | call dwrite(2,unita,9) + | 2 + 388 | call cwrite(2,atom,2) + 389 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:390:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 390 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbpp_e_band.F:405:23: + + 387 | call dwrite(2,unita,9) + | 2 +...... + 405 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... Compiling integrate_kbpp_e_band_ray.F... +rkbpp_band.F:854:72: + + 854 | return + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... kbpp_e_band_stress.F:117:48: @@ -40112,16 +40082,6 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rkbpp_band.F:854:72: - - 854 | return - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... @@ -40151,6 +40111,30 @@ Compiling c_wvfnc_expander.F... Compiling c_wvfnc_adjust.F... Compiling c_v_wvfnc_new.F... +Compiling pspw_reformat_c_wvfnc.F... +c_v_wvfnc_new.F:56:20: + + 55 | call iwrite(6,version,1) + | 2 + 56 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:64:20: + + 55 | call iwrite(6,version,1) + | 2 +...... + 64 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_v_wvfnc_new.F:74:24: + + 57 | call dwrite(6,unita,9) + | 2 +...... + 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_expander.F:58:19: 57 | call iread(5,version,1) @@ -40173,6 +40157,46 @@ 79 | call iwrite(6,dngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:82:20: + + 78 | call iwrite(6,version,1) + | 2 +...... + 82 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_expander.F:111:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:118:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_expander.F:127:23: + + 59 | call dread(5,unita,9) + | 2 +...... + 127 | call dread(5,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_expander.F:128:24: + + 80 | call dwrite(6,unita,9) + | 2 +...... + 128 | call dwrite(6,rx,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_new.F:188:20: 187 | call iwrite(6,version,1) @@ -40180,7 +40204,6 @@ 188 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pspw_reformat_c_wvfnc.F... c_wvfnc_new.F:197:20: 187 | call iwrite(6,version,1) @@ -40221,46 +40244,6 @@ 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_expander.F:82:20: - - 78 | call iwrite(6,version,1) - | 2 -...... - 82 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_expander.F:111:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 111 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:118:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 118 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_expander.F:127:23: - - 59 | call dread(5,unita,9) - | 2 -...... - 127 | call dread(5,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_expander.F:128:24: - - 80 | call dwrite(6,unita,9) - | 2 -...... - 128 | call dwrite(6,rx,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -40355,29 +40338,6 @@ 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:56:20: - - 55 | call iwrite(6,version,1) - | 2 - 56 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:64:20: - - 55 | call iwrite(6,version,1) - | 2 -...... - 64 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_v_wvfnc_new.F:74:24: - - 57 | call dwrite(6,unita,9) - | 2 -...... - 74 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -40507,14 +40467,6 @@ Compiling cpsp_stress.F... Compiling c_semicore.F... Compiling c_semicore_force.F... -cpsp_relativistic.F:542:22: - - 335 | > orb2, npack1) - | 2 -...... - 542 | > dbl_mb(psi2_shift), npack1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_stress.F:587:22: 586 | call iread(5,version,1) @@ -40530,6 +40482,22 @@ 615 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_semicore.F:459:32: + + 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) + | 2 +...... + 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +cpsp_relativistic.F:542:22: + + 335 | > orb2, npack1) + | 2 +...... + 542 | > dbl_mb(psi2_shift), npack1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp_relativistic.F:584:48: 294 | call C3dB_Vector_SumAll((2*nproj),dcpl_mb(zsw1u(1))) @@ -40554,14 +40522,6 @@ 1394 | > psi(pshftu), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_semicore.F:459:32: - - 436 | call ycopy(nfft3d,dbl_mb(c_G_indx(u)),1,dcpl_mb(Gu),1) - | 2 -...... - 459 | call ycopy(nfft3d,0.0d0,0,Aus,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). cpsp.F:1954:22: 1952 | call iread(5,psp_type,1) @@ -41133,6 +41093,8 @@ Compiling cpsi_spin2.F... Compiling c_check.F... Compiling cpsi_read.F... +Compiling cpsi_write.F... +Compiling crho_read.F... cpsi_lmbda2.F:79:72: 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) @@ -41143,8 +41105,13 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -Compiling cpsi_write.F... -Compiling crho_read.F... +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -41161,14 +41128,6 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling crho_write.F... -crho_read.F:87:25: - - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) crho_read.F:110:56: 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) @@ -41177,6 +41136,93 @@ 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:108:26: + + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:117:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -41282,92 +41328,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cpsi_new.F... Compiling v_cpsi_new.F... -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -41452,6 +41412,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... +Compiling cpsi_printeigall.F... v_cpsi_write.F:92:23: 91 | call iwrite(6,version,1) @@ -41566,7 +41527,6 @@ 2700 | call cpsi_corrector_orb(nb,dbl_mb(epsi_ptr)) | 1 Warning: Type mismatch in argument 'orb' at (1); passed REAL(8) to COMPLEX(8) -Compiling cpsi_printeigall.F... cpsi.F:1431:72: 1431 | call c_electron_run00(nb,psi2_tag) @@ -41928,8 +41888,8 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' -Compiling band_analysis.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' +Compiling band_analysis.F... Compiling orb_pop_borb.F... band_analysis.F:161:40: @@ -42003,8 +41963,8 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' -Compiling ofpw_energy.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' +Compiling ofpw_energy.F... Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... @@ -42352,6 +42312,7 @@ Compiling spssb.F... Compiling dpssb2.F... Compiling spssb2.F... +Compiling dpssb3.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -42368,6 +42329,7 @@ 26 | ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssb3.F... dcfti1.F:19:72: 19 | if (j.gt.4) ntry = ntry + 2 @@ -42378,19 +42340,6 @@ 18 | if (j.le.4) ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling dpssb3.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: - - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling spssb3.F... -Compiling dpssb4.F... dpssb3.F:46:41: 33 | do 103 i=2,ido,2 @@ -42423,6 +42372,20 @@ 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dpssb4.F... +Compiling spssb4.F... +Compiling dpssb5.F... +Compiling spssb5.F... +scfti1.F:14:72: + + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: + + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -42471,9 +42434,6 @@ 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling spssb4.F... -Compiling dpssb5.F... -Compiling spssb5.F... dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -42559,9 +42519,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf2.F... Compiling dpssf3.F... -Compiling spssf3.F... -Compiling dpssf4.F... -Compiling spssf4.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -42594,6 +42551,9 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... +Compiling dpssf4.F... +Compiling spssf4.F... Compiling dpssf5.F... dpssf4.F:51:43: @@ -42721,6 +42681,7 @@ Compiling drfti1.F... Compiling srfti1.F... Compiling dradb2.F... +Compiling sradb2.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -42737,20 +42698,9 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb2.F... Compiling dradb3.F... Compiling sradb3.F... Compiling dradb4.F... -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -42783,7 +42733,6 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -42832,10 +42781,20 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling sradb4.F... Compiling dradb5.F... Compiling sradb5.F... Compiling dradbg.F... -Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -42900,8 +42859,8 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradbg.F... Compiling dradf2.F... -Compiling sradf2.F... dradf2.F:29:44: 28 | do i = 1, ((ido - 1)/2) @@ -42917,6 +42876,7 @@ 30 | ti2 = wa1(i*2-1)*cc(1+i*2,k,2) - wa1(i*2)*cc(i*2,k,2) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf2.F... Compiling dradf3.F... Compiling sradf3.F... dradf3.F:32:44: @@ -43211,6 +43171,7 @@ Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... +Compiling ana_sizref.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -43221,7 +43182,6 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -Compiling ana_sizref.F... Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... @@ -43541,7 +43501,6 @@ Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... -Compiling cf_grid.F... cf_rdgeom.F:162:28: 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) @@ -43550,7 +43509,24 @@ 162 | call ga_brdcst(mcf_03,dbl_mb(i_mas),6*mat*numbd,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling cf_grid.F... Compiling cf_rdtop.F... +cf_rdtop.F:356:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cf_rdtop.F:472:28: + + 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) + | 2 +...... + 472 | call ga_brdcst(mcf_69,iffld,numbi,0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) cf_init.F:520:28: 518 | call ga_brdcst(mcf_60,ipmf,8*numpmf*lenint,0) @@ -43576,22 +43552,6 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling cf_uhop.F... -cf_rdtop.F:356:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 356 | call ga_brdcst(mcf_03,dbl_mb(i_mas),mset*mat*numbd,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cf_rdtop.F:472:28: - - 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) - | 2 -...... - 472 | call ga_brdcst(mcf_69,iffld,numbi,0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling pme_init.F... Compiling pme_fft.F... Compiling pme_grid.F... @@ -44030,7 +43990,6 @@ Compiling rpath.F... Compiling rgeom.F... Compiling rgsad.F... -Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -44039,6 +43998,7 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -44056,14 +44016,6 @@ Compiling react2.F... Compiling saddle.F... Compiling setpth.F... -drdy_nwc_get.F:24:55: - - 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) - | 2 -...... - 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling diagf.F... setpth.F:33:10: @@ -44079,6 +44031,14 @@ Compiling mxlneq.F... Compiling pmclqa.F... Compiling path.F... +drdy_nwc_get.F:24:55: + + 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) + | 2 +...... + 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling path2.F... Compiling pot1.F... Compiling euler.F... @@ -44105,16 +44065,6 @@ Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -44131,6 +44081,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -44252,6 +44212,14 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +qmmm_bq.F:66:34: + + 42 | > mt_dbl,3*n,c)) + | 2 +...... + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -44274,23 +44242,8 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmmm_cons.F... -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling qmmm_geom.F... -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_bq_data.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -44315,25 +44268,16 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... -Compiling task_qmmm_dynamics.F... -qmmm_esp.F:182:36: +qmmm_check_forces.F:100:56: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 47 | > mt_int,1,nregion)) + | 2 ...... - 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) - | 1 + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmmm_esp.F:605:34: - - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 -...... - 605 | > mt_dbl,n,dbl_mb(i_epot))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_qmmm_optimize.F... +Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... task_qmmm_energy.F:1051:32: @@ -44351,33 +44295,22 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_esp.F:316:19: - - 316 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:272:19: - - 272 | logical ofile - | ^ -note: 'ofile' was declared here -qmmm_cons.F:230:28: +qmmm_esp.F:182:36: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_output.F:70:43: + 182 | > mt_dbl,nqm,dbl_mb(i_q_qm))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_esp.F:605:34: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) + | 2 ...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling mm_utils.F... + 605 | > mt_dbl,n,dbl_mb(i_epot))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -44394,7 +44327,31 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling mm_utils.F... +qmmm_output.F:70:43: + + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +...... + 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_dynamics.F:152:21: + + 152 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] Compiling qmmm_input.F... +qmmm_esp.F:316:19: + + 316 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:272:19: + + 272 | logical ofile + | ^ +note: 'ofile' was declared here task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -44419,104 +44376,6 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_esp.F:388:19: - - 388 | logical ofile - | ^ -note: 'ofile' was declared here -task_qmmm_dynamics.F:152:21: - - 152 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:18: - - 338 | logical flag - | ^ -note: 'flag' was declared here -qmmm_input.F:550:44: - - 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) - | 1 -...... - 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_input.F:627:28: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -...... - 831 | 998 call errquit(pname//'no token found '//token,0, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). -qmmm_input.F:627:72: - - 627 | > call errquit(pname," spring",0,INPUT_ERR) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -task_qmmm_energy.F:1671:72: - - 1671 | if(nregion.eq.0) return - | ^ -Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_energy.F:1524:6: - - 1524 | function task_qmmm_energy_pes(irtdb) - | ^ -note: '__result_task_qmmm_energy_pes' was declared here -Compiling qmmm_pes.F... -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... -task_qmmm_optimize.F:654:21: - - 654 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_geom.F:703:28: - - 703 | > 0, - | 1 -Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) -qmmm_geom.F:82:34: - - 82 | > mt_int,1,nregion)) - | 1 -...... - 695 | > mt_log,1,update)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_geom.F:268:39: - - 268 | call ga_brdcst(msg_qmmm_misc, ofile, - | 1 -...... - 483 | > byte_mb(i_t), - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). -qmmm_geom.F:1052:27: - - 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) - | 2 -...... - 1052 | + 3*n,dbl_mb(i_gt))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmmm_geom.F:1085:72: - - 1085 | + call errquit('qmmm: Failed to print geometry',0) - | 1 -Warning: Missing actual argument for argument '_formal_4' at (1) qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -44555,6 +44414,14 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44565,14 +44432,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -qmmm_pes.F:112:28: - - 104 | + 1,ncycles)) - | 2 -...... - 112 | + 2,rb)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -44683,11 +44542,118 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +Compiling qmmm_pes.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +qmmm_input.F:550:44: + + 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) + | 1 +...... + 808 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_input.F:627:28: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +...... + 831 | 998 call errquit(pname//'no token found '//token,0, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(7)/INTEGER(8)). +qmmm_input.F:627:72: + + 627 | > call errquit(pname," spring",0,INPUT_ERR) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +qmmm_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: + + 388 | logical ofile + | ^ +note: 'ofile' was declared here +Compiling qmmm_property.F... +task_qmmm_energy.F:1671:72: + + 1671 | if(nregion.eq.0) return + | ^ +Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_energy.F:1524:6: + + 1524 | function task_qmmm_energy_pes(irtdb) + | ^ +note: '__result_task_qmmm_energy_pes' was declared here +qmmm_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:18: + + 338 | logical flag + | ^ +note: 'flag' was declared here +qmmm_pes.F:112:28: + + 104 | + 1,ncycles)) + | 2 +...... + 112 | + 2,rb)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +qmmm_pes.F:24:21: + + 24 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +Compiling task_qmmm_fep.F... +task_qmmm_optimize.F:654:21: + + 654 | logical status + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_geom.F:703:28: + + 703 | > 0, + | 1 +Warning: Rank mismatch in argument 'aiw' at (1) (rank-1 and scalar) +qmmm_geom.F:82:34: + + 82 | > mt_int,1,nregion)) + | 1 +...... + 695 | > mt_log,1,update)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmmm_geom.F:268:39: + + 268 | call ga_brdcst(msg_qmmm_misc, ofile, + | 1 +...... + 483 | > byte_mb(i_t), + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/CHARACTER(*)). +qmmm_geom.F:1052:27: + + 243 | if(.not.rtdb_put(irtdb,'neb:custom_path',mt_log,1,custom_path)) + | 2 +...... + 1052 | + 3*n,dbl_mb(i_gt))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +qmmm_geom.F:1085:72: + + 1085 | + call errquit('qmmm: Failed to print geometry',0) + | 1 +Warning: Missing actual argument for argument '_formal_4' at (1) +Compiling task_qmmm_abc.F... task_qmmm_optimize.F:422:72: 422 | return @@ -44698,12 +44664,6 @@ 365 | logical status | ^ note: 'status' was declared here -qmmm_pes.F:24:21: - - 24 | logical status - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_abc.F... task_qmmm_energy.F:1420:72: 1420 | if(nregion.eq.0) return @@ -44889,23 +44849,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmd_write_trj.F... -qmd_driver.F:135:55: - - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 -...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_main.F:109:52: - - 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) - | 2 - 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) - 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling qmd_write_rst.F... qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -44922,7 +44865,15 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_ran1.F... +qmd_main.F:109:52: + + 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) + | 2 + 108 | + call errquit('qmd_f: rtdb_get gradient failed',0, RTDB_ERR) + 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling qmd_write_rst.F... qmd_init.F:86:55: 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -44931,6 +44882,15 @@ 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmd_driver.F:135:55: + + 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) + | 2 +...... + 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... Compiling qmd_nucl_pos.F... @@ -44959,6 +44919,14 @@ 302 | if(.not.rtdb_put(rtdb,'dft:noscf',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +qmd_namd_input.F:46:52: + + 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmd_tdks_enmo.F:43:51: 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,en(1))) @@ -44967,14 +44935,15 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qmd_namd_input.F:46:52: +qmd_namd_init.F:72:49: - 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) | 2 ...... - 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling qmd_civecs_read.F... qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -44983,16 +44952,7 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_civecs_read.F... Compiling qmd_property.F... -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/qmd' @@ -45281,12 +45241,15 @@ Compiling tce_tile.F... Compiling tce_ao1e.F... Compiling tce_mo1e.F... -Compiling tce_ao2e.F... Compiling tce_filename.F... +Compiling tce_ao2e.F... Compiling createfile.F... Compiling deletefile.F... Compiling reconcilefile.F... Compiling dratoga.F... +Compiling gatodra.F... +Compiling gatoeaf.F... +Compiling get_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -45295,8 +45258,7 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatodra.F... -Compiling gatoeaf.F... +Compiling put_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -45307,8 +45269,6 @@ 22 | integer i,j | ^ note: 'j' was declared here -Compiling get_block.F... -Compiling put_block.F... Compiling add_block.F... Compiling tce_tidy.F... Compiling sf_test.F... @@ -45318,7 +45278,6 @@ | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling hbar.F... -Compiling tce_mo2e.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -45334,6 +45293,7 @@ 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... @@ -45353,6 +45313,9 @@ Compiling copyfile.F... Compiling ddotfile.F... Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -45363,15 +45326,13 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... +Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -45380,7 +45341,6 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... @@ -45393,6 +45353,10 @@ Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_y2_offset.F... Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... @@ -45407,8 +45371,6 @@ Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45417,18 +45379,16 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao2e_cholesky_2d.F... +Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... Compiling tce_hash_ind.F... Compiling tce_mo2e_offset_intorb.F... Compiling tce_mo2e_offset_size.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Making all in diis Compiling tce_mo2e_trans.F... Compiling atpart_nalength.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_mo2e_zones_4a_disk_ga.F... Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... @@ -45604,6 +45564,16 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -45654,19 +45624,8 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:34: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -45677,10 +45636,12 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling get_mo_rdm_ph.F... Compiling get_mo_rdm_pp.F... Compiling ao_rdm_write.F... @@ -45692,6 +45653,9 @@ Compiling tce_multipole_create.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_fock_destroy.F... +Compiling tce_multipole_destroy.F... +Compiling tce_create_t1.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -45700,9 +45664,6 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fock_destroy.F... -Compiling tce_multipole_destroy.F... -Compiling tce_create_t1.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... @@ -45741,7 +45702,6 @@ Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_ccsdtq_lambda_driver.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... @@ -45792,6 +45752,7 @@ 349 | if (.not.rtdb_put(rtdb,'tce:bfreq',mt_dbl,bnumfreq,bfreq)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_mo2e_disk.F... tce_init_new.F:353:53: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -45808,8 +45769,8 @@ 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_disk.F... Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... tce_tile_new.F:451:72: 451 | oatiles(1)=nblocks_a @@ -45820,7 +45781,8 @@ 387 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... +Compiling tce_mo2e_hybrid_2eorb_split.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -45831,10 +45793,8 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_diis.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -45845,17 +45805,11 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -tce_mo2e_2emet3.F:572:72: - - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: - - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_diis_init.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... +Compiling tce_jacobi_t1.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -45876,7 +45830,8 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_jacobi_t2.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -45897,27 +45852,29 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling tce_mo2e_2emet4_n5.F... -tce_mo2e_2emet3_n5.F:602:72: +tce_mo2e_2emet3.F:572:72: - 602 | key_end(i)=ibuba + 572 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +tce_mo2e_2emet3.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: +Compiling tce_mo2e_2emet4.F... +Compiling tce_jacobi_t3.F... +tce_mo2e_2emet3_n5.F:602:72: - 578 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: +tce_mo2e_2emet3_n5.F:76:34: - 82 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_t4.F... tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -45938,23 +45895,44 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_2emet4_n5.F:578:72: +tce_mo2e_2emet4.F:578:72: 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +tce_mo2e_2emet4.F:82:34: 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l3.F... +Compiling tce_mo2e_2emet4_n5.F... +Compiling tce_jacobi_l4.F... +Compiling tce_jacobi_x1.F... Compiling get_hash_block_ma.F... +Compiling tce_jacobi_x2.F... Compiling ccsd_energy_loc.F... +tce_mo2e_2emet4_n5.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4_n5.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling cc2_energy.F... +Compiling tce_jacobi_x3.F... Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... +Compiling tce_jacobi_y2.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -45965,10 +45943,13 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here +Compiling tce_jacobi_y3.F... Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... +Compiling tce_jacobi_y4.F... Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_t3a.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -45985,26 +45966,25 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_diis.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_jacobi_x3a.F... Compiling tce_t2a_offset.F... Compiling tce_x2a_offset.F... +Compiling t2_2_y2.F... Compiling new_ga4ind_N5.F... Compiling new4ind_N5_osu.F... -Compiling tce_diis_init.F... Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_diis_switch.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_eom_yguess.F... -Compiling tce_jacobi_t2.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba @@ -46015,7 +45995,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -46026,15 +46005,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -46045,9 +46015,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -46058,13 +46025,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a @@ -46074,8 +46034,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Making all in diis2 make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... @@ -46108,7 +46068,6 @@ Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... -Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -46125,6 +46084,7 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... @@ -46232,6 +46192,7 @@ Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... +Compiling eomccsd_1pdm_hh_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -46240,7 +46201,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_1pdm_hh_mo.F... Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... @@ -46390,7 +46350,6 @@ 32 | integer k_right,l_right | ^ note: 'k_right' declared here -Compiling ccsdt2_q.F... ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46411,17 +46370,7 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling ccsdt2_q_left.F... -ccsdt2_q.F:77:72: - - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: - - 42 | integer k_right,l_right - | ^ -note: 'k_right' declared here +Compiling ccsdt2_q.F... ccsd2_q.F:58:72: 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -46432,7 +46381,19 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +ccsdt2_q.F:77:72: + + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_right' is used uninitialized [-Wuninitialized] +ccsdt2_q.F:42:21: + + 42 | integer k_right,l_right + | ^ +note: 'k_right' declared here +Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -46443,7 +46404,6 @@ 43 | integer k_left,l_left | ^ note: 'k_left' declared here -Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... @@ -46466,8 +46426,6 @@ 87 | 1 size_table,dbl_mb(k_triples_table))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_singles_l_6dts.F... cr_qcisd_t.F:260:72: 260 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -46488,6 +46446,8 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling ccsd_t_6dts.F... +Compiling ccsd_t_singles_l_6dts.F... Compiling ccsd_t_doubles_l_6dts.F... Compiling ccsd_t_dts_kernels_omp.F... Compiling ccsd_t_transpose.F... @@ -46793,124 +46753,124 @@ Compiling c2vt1_s.F... Compiling emb1.F... Compiling emb2.F... -emb1.F:288:72: +emb2.F:295:72: - 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:80:22: +emb2.F:82:22: - 80 | integer k_right1,l_right1 !r0*M3(T1,T2) + 82 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb1.F:303:72: +emb2.F:308:72: - 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb1.F:81:22: +emb2.F:83:22: - 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb1.F:312:72: +emb2.F:317:72: - 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb1.F:79:19: +emb2.F:81:19: - 79 | integer k_den,l_den + 81 | integer k_den,l_den | ^ note: 'k_den' declared here -emb1.F:308:72: +emb2.F:313:72: - 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb1.F:89:20: +emb2.F:92:20: - 89 | integer k_den0,l_den0 + 92 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb1.F:321:72: +emb2.F:326:72: - 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb1.F:126:20: +emb2.F:129:20: - 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb1.F:336:72: +emb2.F:341:72: - 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb1.F:128:25: +emb2.F:131:25: - 128 | integer l_c1v,k_c1v + 131 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here -emb2.F:295:72: +emb1.F:288:72: - 295 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 288 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right1' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:82:22: +emb1.F:80:22: - 82 | integer k_right1,l_right1 !r0*M3(T1,T2) + 80 | integer k_right1,l_right1 !r0*M3(T1,T2) | ^ note: 'k_right1' declared here -emb2.F:308:72: +emb1.F:303:72: - 308 | &t_h3b,t_p4b,t_p5b,t_p6b,1) + 303 | &l_i2_offset_3,l_i2_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right2' is used uninitialized [-Wuninitialized] -emb2.F:83:22: +emb1.F:81:22: - 83 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) + 81 | integer k_right2,l_right2 !M3(T1,T2,X1,X2) | ^ note: 'k_right2' declared here -emb2.F:317:72: +emb1.F:312:72: - 317 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 312 | &l_i3_offset_1,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den' is used uninitialized [-Wuninitialized] -emb2.F:81:19: +emb1.F:79:19: - 81 | integer k_den,l_den + 79 | integer k_den,l_den | ^ note: 'k_den' declared here -emb2.F:313:72: +emb1.F:308:72: - 313 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 308 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_den0' may be used uninitialized [-Wmaybe-uninitialized] -emb2.F:92:20: +emb1.F:89:20: - 92 | integer k_den0,l_den0 + 89 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -emb2.F:326:72: +emb1.F:321:72: - 326 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 321 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c2vs' is used uninitialized [-Wuninitialized] -emb2.F:129:20: +emb1.F:126:20: - 129 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe + 126 | integer k_c2vs,k_c2ve,k_c2fs,k_c2fe | ^ note: 'k_c2vs' declared here -emb2.F:341:72: +emb1.F:336:72: - 341 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 336 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_c1v' is used uninitialized [-Wuninitialized] -emb2.F:131:25: +emb1.F:128:25: - 131 | integer l_c1v,k_c1v + 128 | integer l_c1v,k_c1v | ^ note: 'k_c1v' declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/emb' @@ -47154,42 +47114,42 @@ Compiling cr_eomccsd_tasim.F... Compiling cr_eomt_simac.F... Compiling ccsd_t_d_act.F... -cr_eomccsd_t_act.F:253:72: +cr_eomccsd_tasim.F:261:72: - 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:84:21: +cr_eomccsd_tasim.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_t_act.F:267:72: +cr_eomccsd_tasim.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_t_act.F:86:20: +cr_eomccsd_tasim.F:86:20: 86 | integer k_left,l_left | ^ note: 'k_left' declared here -cr_eomccsd_tasim.F:261:72: +cr_eomccsd_t_act.F:253:72: - 261 | &t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) + 253 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:84:21: +cr_eomccsd_t_act.F:84:21: 84 | integer k_right,l_right | ^ note: 'k_right' declared here -cr_eomccsd_tasim.F:267:72: +cr_eomccsd_t_act.F:267:72: 267 | 2 l_i1_offset_4,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] -cr_eomccsd_tasim.F:86:20: +cr_eomccsd_t_act.F:86:20: 86 | integer k_left,l_left | ^ @@ -47563,8 +47523,8 @@ Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... Compiling ccsdt_lambda1_6_2.F... -Compiling ccsdt_lambda1_6_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_1.F... +Compiling ccsdt_lambda1_6_2_1.F... Compiling ccsdt_lambda1_6_2_2.F... Compiling ccsdt_lambda1_6_2_2_1.F... Compiling OFFSET_ccsdt_lambda1_6_2_2_1.F... @@ -47588,8 +47548,8 @@ Compiling ccsdt_lambda1_7_1.F... Compiling OFFSET_ccsdt_lambda1_7_1.F... Compiling ccsdt_lambda1_7_2.F... -Compiling ccsdt_lambda1_8.F... Compiling ccsdt_lambda1_8_1.F... +Compiling ccsdt_lambda1_8.F... Compiling OFFSET_ccsdt_lambda1_8_1.F... Compiling ccsdt_lambda1_8_2.F... Compiling ccsdt_lambda1_8_2_1.F... @@ -47643,14 +47603,14 @@ Compiling ccsdt_lambda1_8_9.F... Compiling ccsdt_lambda1_8_9_1.F... Compiling OFFSET_ccsdt_lambda1_8_9_1.F... -Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_9_2.F... +Compiling ccsdt_lambda1_8_10.F... Compiling ccsdt_lambda1_8_10_1.F... Compiling OFFSET_ccsdt_lambda1_8_10_1.F... Compiling ccsdt_lambda1_8_10_2.F... Compiling ccsdt_lambda1_8_11.F... -Compiling ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12.F... +Compiling ccsdt_lambda1_8_12_1.F... Compiling OFFSET_ccsdt_lambda1_8_12_1.F... Compiling ccsdt_lambda1_8_12_2.F... Compiling ccsdt_lambda1_8_12_3.F... @@ -48343,8 +48303,8 @@ Compiling alpha_2_8_6_3.F... Compiling alpha_2_8_6_4_1.F... Compiling alpha_2_8_6_4.F... -Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1_1.F... +Compiling alpha_2_8_6.F... Compiling alpha_2_8_7_1.F... Compiling alpha_2_8_7.F... Compiling alpha_2_8_8_1_1.F... @@ -48550,20 +48510,6 @@ Compiling tce_mrcc_tile.F... Compiling tce_mrcc_macpy.F... Compiling tce_mrcc_fillindexarray.F... -Compiling tce_mrcc_uhf.F... -Compiling create_mr_evl_sorted.F... -Compiling pgcreatefile.F... -Compiling tce_mrcc_mo2e.F... -Compiling tce_mrcc_ao2e.F... -Compiling tce_subnxtask.F... -tce_mrcc_tile.F:180:50: - - 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -48585,8 +48531,21 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_mrcc_uhf.F... +Compiling create_mr_evl_sorted.F... +Compiling pgcreatefile.F... +tce_mrcc_tile.F:180:50: + + 163 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 180 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mrcc_mo2e.F... +Compiling tce_mrcc_ao2e.F... +Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... -Compiling eaf_mrcc.F... tce_subnxtask.F:85:72: 85 | end @@ -48597,6 +48556,7 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here +Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... @@ -48606,9 +48566,6 @@ Compiling tce_mrcc_diis.F... Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... -Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... -Compiling tce_mrcc_diis_tidy.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -48625,11 +48582,13 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_mrcc_gacp.F... +Compiling tce_mrcc_daxfile.F... +Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... -Compiling tce_mrcc_c2.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -48640,6 +48599,7 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mrcc_c2.F... Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... @@ -48692,8 +48652,8 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' Making all in ccsd make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... @@ -48855,6 +48815,14 @@ 68 | + ns,dbl_mb(i_as))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mm_link.F:550:49: + + 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) + | 2 +...... + 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_neb.F:46:52: 46 | if(.not.rtdb_get(rtdb,'neb:nbeads',mt_int,1,nbeads)) @@ -48868,14 +48836,6 @@ 143 | & call errquit("error getting crdparm "//pname,0 -1) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -mm_link.F:550:49: - - 24 | if(.not.rtdb_get(rtdb,'mm:qmlink',mt_log,1,qmlink)) - | 2 -...... - 550 | if(.not.rtdb_get(rtdb,'mm:cutoff',mt_dbl,1,cut)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). mm_bond.F:1508:72: 1508 | xij = br(1,i1)-br(1,i2) @@ -48951,11 +48911,6 @@ 1651 | xij = br(1,i1)-br(1,i2) | ^ Warning: 'i1' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:365:72: - - 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] mm_bond.F:1597:16: 1597 | integer i1, i2, i3, i4 @@ -48991,21 +48946,6 @@ 1597 | integer i1, i2, i3, i4 | ^ note: 'i4' was declared here -mm_link.F:297:17: - - 297 | integer i_i, i_j - | ^ -note: 'i_i' was declared here -mm_link.F:368:72: - - 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:297:22: - - 297 | integer i_i, i_j - | ^ -note: 'i_j' was declared here mm_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -49014,26 +48954,6 @@ 704 | if(.not.rtdb_get(rtdb,'neb:ibead',mt_int,1,ibead)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mm_link.F:487:72: - - 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale - | ^ -Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:17: - - 420 | integer i_i, i_j - | ^ -note: 'i_i' was declared here -mm_link.F:490:72: - - 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale - | ^ -Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] -mm_link.F:420:22: - - 420 | integer i_i, i_j - | ^ -note: 'i_j' was declared here mm_data.F:418:29: 289 | call ga_brdcst(msg_smd,e, @@ -49072,6 +48992,46 @@ 1226 | integer i1, i2, i3 | ^ note: 'i3' was declared here +mm_link.F:365:72: + + 365 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:17: + + 297 | integer i_i, i_j + | ^ +note: 'i_i' was declared here +mm_link.F:368:72: + + 368 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:297:22: + + 297 | integer i_i, i_j + | ^ +note: 'i_j' was declared here +mm_link.F:487:72: + + 487 | r1(1) = dbl_mb(i_rvdw14+(i_i-1)*3)*scale + | ^ +Warning: 'i_i' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:17: + + 420 | integer i_i, i_j + | ^ +note: 'i_i' was declared here +mm_link.F:490:72: + + 490 | r2(1) = dbl_mb(i_rvdw14+(i_j-1)*3)*scale + | ^ +Warning: 'i_j' may be used uninitialized [-Wmaybe-uninitialized] +mm_link.F:420:22: + + 420 | integer i_i, i_j + | ^ +note: 'i_j' was declared here mm_link.F:828:72: 828 | rh = rq - (rq-rl)*a @@ -49354,6 +49314,14 @@ Compiling dimpar_input.F... Compiling dimqm_prep.F... Compiling dimqm_main.F... +Compiling dimqm_polarizability.F... +Compiling dimqm_f2d.F... +Compiling dimqm_iterative.F... +Compiling qmr_real.F... +Compiling qmr_complex.F... +Compiling matvecReal.F... +Compiling matvecComplex.F... +Compiling dimqm_EqmE.F... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -49362,42 +49330,28 @@ 159 | if (.not. rtdb_put(rtdb, 'dimqm:alg', mt_int, 1, alg)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dimqm_polarizability.F... -Compiling dimqm_f2d.F... -dimpar_input.F:265:38: - - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 -...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_iterative.F... -Compiling qmr_real.F... -dimqm_prep.F:238:33: +qmr_complex.F:215:41: - 235 | $ mt_int, 1, iexp)) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dimqm_prep.F:68:63: + 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +matvecReal.F:59:62: - 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) - | 1 -...... - 235 | $ mt_int, 1, iexp)) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dimqm_prep.F:174:52: + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecComplex.F:63:62: - 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) - | 2 -...... - 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). + 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -49432,41 +49386,49 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -Compiling qmr_complex.F... -Compiling matvecReal.F... -Compiling matvecComplex.F... -Compiling dimqm_EqmE.F... -Compiling t2.F... -qmr_complex.F:215:41: +dimpar_input.F:265:38: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 + 265 | $ mt_int, 1, iexp)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecComplex.F:63:62: +dimqm_prep.F:238:33: - 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 235 | $ mt_int, 1, iexp)) + | 2 +...... + 238 | $ 3*iexp, rawexpdie(1:3,1:iexp))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +dimqm_prep.F:68:63: + + 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) + | 1 +...... + 235 | $ mt_int, 1, iexp)) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dimqm_prep.F:174:52: + + 162 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polc, 1) + | 2 +...... + 174 | call ga_put(g_DIM_diag, i+1, i+1, 1, 1, polr, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... -Compiling dimqm_EqmN.F... Compiling dimqm_printAtomicDipoles.F... +Compiling dimqm_EqmN.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... -Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... +Compiling dimqm_Dens2Dipoles.F... +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... dimqm_printAtomicDipoles.F:63:23: 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) @@ -49475,8 +49437,6 @@ 63 | $ elements)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... @@ -49489,6 +49449,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -49513,6 +49474,14 @@ 351 | $ mt_dbl, i3, muold(:,:,2))) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +qmr_seed_real.F:188:37: + + 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) + | 2 +...... + 188 | $ mt_dbl, 1,sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_addop.F:581:33: 576 | $ g_dcv, 1, nbf, 1, nbf, @@ -49545,13 +49514,17 @@ 599 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmr_seed_real.F:188:37: +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... +seeded_qmr_real.F:121:38: - 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) - | 2 + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 ...... - 188 | $ mt_dbl, 1,sinn)) - | 1 + 121 | $ mt_dbl, 1, sinn)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dimqm_lclfld.F:199:21: @@ -49577,21 +49550,7 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... Compiling dim_fock_xc.F... -Compiling dim_getv.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -49608,7 +49567,7 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_tabcd.F... +Compiling dim_getv.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -49640,6 +49599,9 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -49660,10 +49622,12 @@ 78 | double precision time1_xc,time2_xc | ^ note: 'time2_xc' was declared here -Compiling dim_eval_fnl.F... -Compiling dim_grid_quadv0.F... Compiling dim_grid_quadv0a.F... Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... +Compiling dimqm_addop_uhf.F... dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -49677,10 +49641,6 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) -Compiling dimqm_seeding.F... -Compiling dimqm_rohf.F... -Compiling dimqm_util.F... -Compiling dimqm_addop_uhf.F... dimqm_util.F:73:57: 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -49812,6 +49772,14 @@ Compiling ga_chol_inv_seq.F... Compiling gw_input.F... Compiling gw_defaults.F... +Compiling gw_init.F... +Compiling gw_finalize.F... +Compiling gw_memory.F... +Compiling gw_vxc.F... +Compiling gw_donewton.F... +Compiling gw_cdgw.F... +Compiling gw_cdgw_buildin.F... +Compiling gw_cdgw_newton.F... gw_defaults.F:29:46: 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. @@ -49820,7 +49788,6 @@ 29 | & rtdb_put(rtdb,'gw:eviter',mt_int,1,4).and. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling gw_init.F... gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -49861,12 +49828,25 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_finalize.F... -Compiling gw_memory.F... -Compiling gw_vxc.F... -Compiling gw_donewton.F... -Compiling gw_cdgw.F... -Compiling gw_cdgw_buildin.F... +gw_cdgw_newton.F:87:28: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 + 87 | call ga_brdcst(1038,clusters, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +gw_cdgw_newton.F:173:32: + + 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) + | 2 +...... + 173 | call ga_brdcst(1038,lvars,2*logs,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling gw_cdgw_graph.F... +Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -49883,25 +49863,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_cdgw_newton.F... -Compiling gw_cdgw_graph.F... -Compiling gw_analytic.F... -Compiling gw_analytic_newton.F... -gw_cdgw_newton.F:87:28: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 - 87 | call ga_brdcst(1038,clusters, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -gw_cdgw_newton.F:173:32: - - 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) - | 2 -...... - 173 | call ga_brdcst(1038,lvars,2*logs,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -49910,8 +49871,15 @@ 200 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -49927,14 +49895,6 @@ 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -49969,8 +49929,6 @@ Compiling gw_cdgw_buildrn_graph.F... Compiling gw_cdgw_buildiw.F... Compiling gw_cdgw_buildin_graph.F... -Compiling gw_cdgw_buildpi.F... -Compiling gw_cdgw_buildrn_minres.F... gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -49999,6 +49957,8 @@ 344 | call ga_brdcst(1038,x,ma_sizeof(mt_dbl,n,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling gw_cdgw_buildpi.F... +Compiling gw_cdgw_buildrn_minres.F... gw_cdgw_buildrn_minres.F:207:28: 173 | call ga_brdcst(1038,skip,ma_sizeof(mt_log,1,mt_byte),0) @@ -50027,16 +49987,6 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.offset' was declared here -gw_ri_init.F:188:72: - - 188 | offk = k_buf + offset*nij - | ^ -Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_ri_init.F:31:39: - - 31 | integer g_3ceris,shlo,shhi,offset,ld - | ^ -note: 'offset' was declared here gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -50047,6 +49997,16 @@ 40 | logical ok,dorfp | ^ note: 'dorfp' was declared here +gw_ri_init.F:188:72: + + 188 | offk = k_buf + offset*nij + | ^ +Warning: 'offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_ri_init.F:31:39: + + 31 | integer g_3ceris,shlo,shhi,offset,ld + | ^ +note: 'offset' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libgwmol.lock @@ -50102,8 +50062,8 @@ Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... -Compiling ysterf.F... Compiling ylarnv.F... +Compiling ysterf.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... @@ -50181,8 +50141,8 @@ Compiling util_version.F... Compiling util_nwchem_version.F... Compiling util_scalapack_info.F... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' Making all in md5 +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' make[3]: Nothing to be done for '/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.a'. @@ -53780,7 +53740,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.3029448 +Could not open file: tce_mrcc_sublock.F.761482 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -53961,15 +53921,15 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG -echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h cat util_module_avail_F.end >> ../util/util_module_avail.F +echo "NW_MODULE_LIBS = -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lfcidump -lgwmol" >> nwchem_config.h echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo corresponding to these libraries: >> NWCHEM_CONFIG @@ -53997,10 +53957,10 @@ sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h echo The following subdirectories are built: >> NWCHEM_CONFIG @@ -55649,13 +55609,6 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling geom_hnd.F... -geom_hnd.F:4628:12: - - 4627 | 120 DO 260 NR=1,N2 - | 2 - 4628 | IK=IA(NR+1)+NR - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) geom_input.F:4587:12: 4587 | IF(ATOMIC) WRITE(IW,*) 'THIS IS AN ATOM' @@ -55676,14 +55629,6 @@ 4449 | LOGICAL LINEAR | ^ note: 'linear' was declared here -geom_hnd.F:5062:40: - - 5062 | 20 if (parallel) call ga_brdcst(323, status, - | 1 -...... - 5141 | if (parallel) call ga_brdcst(32, a, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4483:25: 4483 | integer kaxis,jaxis,isteps,istep,iordr,iaxis @@ -55699,6 +55644,21 @@ 4482 | integer kat,k,JJC4,JJS4,jjc2,j,i | ^ note: 'k' was declared here +geom_hnd.F:4628:12: + + 4627 | 120 DO 260 NR=1,N2 + | 2 + 4628 | IK=IA(NR+1)+NR + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +geom_hnd.F:5062:40: + + 5062 | 20 if (parallel) call ga_brdcst(323, status, + | 1 +...... + 5141 | if (parallel) call ga_brdcst(32, a, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). geom_input.F:4125:72: 4125 | return @@ -56012,20 +55972,20 @@ Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... -task_dynamics.F:94:61: +task_thermo.F:80:61: - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_thermo.F:80:61: +task_dynamics.F:94:61: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 94 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_et.F:46:57: @@ -56139,14 +56099,6 @@ note: 'status' was declared here Compiling task_dntmc.F... Compiling task_bsse.F... -task_optimize.F:160:63: - - 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -56163,7 +56115,16 @@ 156 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +task_optimize.F:160:63: + + 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 160 | if (.not. rtdb_put(rtdb,'driver:modsad',mt_int, 1, 0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling task_jefftce.F... +Compiling task_ncc.F... task_dntmc.F:77:61: 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -56172,7 +56133,6 @@ 77 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_ncc.F... task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -56190,6 +56150,7 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling task_rfcf.F... +Compiling task_gwmol.F... task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -56198,7 +56159,6 @@ 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling task_gwmol.F... task_gwmol.F:82:53: 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -56287,6 +56247,7 @@ Compiling sym_nwc.F... Compiling sym_apply_op.F... Compiling sym_get_cart.F... +Compiling sym_grp_name.F... gensym_extra.F:59:10: 59 | if (lgth.gt.0) then @@ -56297,25 +56258,24 @@ 32 | integer iop,lgth,unitf,print_level,i,j | ^ note: 'lgth' was declared here -Compiling sym_grp_name.F... Compiling sym_ap_cart.F... Compiling sym_cent_map.F... -Compiling sym_num_ops.F... sym_vec_sym.F:99:36: 99 | integer isphcart, i_nbf_per_sh | ^ Warning: 'i_nbf_per_sh' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sym_num_ops.F... Compiling sym_ops_get.F... Compiling sym_op_get.F... -Compiling sym_pr_all.F... Compiling sym_geom_prj.F... -Compiling cross_prod.F... +Compiling sym_pr_all.F... gensym.f:314:13: 314 | isym=nops*3 | ^ Warning: 'isym' may be used uninitialized [-Wmaybe-uninitialized] +Compiling cross_prod.F... Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... @@ -56395,7 +56355,6 @@ 83 | logical converged | ^ note: 'converged' was declared here -Compiling ga_it_proj.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -56404,6 +56363,7 @@ 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling ga_it_proj.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... @@ -56416,10 +56376,20 @@ 168 | if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_ch_brd.F... Compiling ga_mat2col.F... +Compiling util_ch_brd.F... +fortchar.c: In function 'fcrcv_': +fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] + 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); + | ~~~~~~~^~~~~~~~~ +fortchar.c:106:10: note: while referencing 'cstring' + 106 | char cstring[FC_MAXLEN]; + | ^~~~~~~ Compiling two_ind_trn.F... Compiling util_pname.F... +Compiling swrite.F... +Compiling sread.F... +Compiling banner.f... util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -56428,15 +56398,6 @@ 35 | if (ls .gt. 0) call ga_brdcst(type, c, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fortchar.c: In function 'fcrcv_': -fortchar.c:125:47: warning: array subscript 256 is above array bounds of 'char[256]' [-Warray-bounds=] - 125 | } while ( clength == lenbuf && cstring[clength] != '\0'); - | ~~~~~~~^~~~~~~~~ -fortchar.c:106:10: note: while referencing 'cstring' - 106 | char cstring[FC_MAXLEN]; - | ^~~~~~~ -Compiling sread.F... -Compiling swrite.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -56445,10 +56406,9 @@ 25 | 20 call errquit('sswrit: error writing to unit ', itape, DISK_ERR) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -Compiling banner.f... Compiling util_print.F... -Compiling util_module_avail.F... cp util_v_stub.F util_version.F +Compiling util_module_avail.F... Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... @@ -56462,7 +56422,6 @@ Compiling util_wallsec.F... Compiling gather.f... Compiling scatter.f... -Compiling ga_trace_dg.F... mk_fit_xf.F:95:10: 95 | If (Type .eq. 1) then @@ -56483,7 +56442,9 @@ 61 | Logical Status, DoSplit | ^ note: 'dosplit' was declared here +Compiling ga_trace_dg.F... Compiling lcopy.f... +Compiling util_legal.F... ga_local_mdot.F:148:36: 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) @@ -56492,14 +56453,12 @@ 148 | call dfill(nva*nvb, 0.0d0, dcpl_mb(k_work), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... Compiling util_file_unlink.c... -Compiling util_system.c... util_legal.F:335:16: 335 | do while (next_line(ibegin,iend,ilen,',',newchr(1:len_newchr))) @@ -56510,9 +56469,7 @@ 316 | integer len_newchr | ^ note: 'len_newchr' was declared here -Compiling util_sleep.c... -Compiling util_rtdb_state.F... -Compiling ecce_print.c... +Compiling util_system.c... util_file_copy.c: In function 'util_file_parallel_copy': util_file_copy.c:86:34: warning: unused variable 'msgbuf' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; @@ -56520,6 +56477,11 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ +Compiling util_sleep.c... +Compiling util_rtdb_state.F... +Compiling ecce_print.c... +Compiling util_random.F... +Compiling util_job.F... util_system.c: In function 'util_system_': util_system.c:40:16: warning: unused variable 'Siginit' [-Wunused-variable] 40 | void (*Siginit)(); @@ -56527,8 +56489,6 @@ util_system.c:39:9: warning: unused variable 'i' [-Wunused-variable] 39 | int i; | ^ -Compiling util_random.F... -Compiling util_job.F... Compiling util_getenv.F... Compiling util_getarg.F... Compiling util_nwchemrc.F... @@ -56562,8 +56522,35 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +nw_inp_from_file.F:46:72: + + 46 | end + | ^ +Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] +nw_inp_from_file.F:1:44: + + 1 | logical function nw_inp_from_character(rtdb, string) + | ^ +note: '__result_nw_inp_from_characte' was declared here Compiling util_debug.c... Compiling util_erf.F... +bgj.F:399:60: + + 69 | & 1, itype)) then + | 2 +...... + 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +moeig_read.F:69:45: + + 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status + | 2 + 68 | if (ok .eq. 1) then + 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling util_cflush.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -56596,33 +56583,6 @@ 323 | if(lpara) call ga_dgop(mag_d11,rms1,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -nw_inp_from_file.F:46:72: - - 46 | end - | ^ -Warning: '__result_nw_inp_from_characte' may be used uninitialized [-Wmaybe-uninitialized] -nw_inp_from_file.F:1:44: - - 1 | logical function nw_inp_from_character(rtdb, string) - | ^ -note: '__result_nw_inp_from_characte' was declared here -Compiling util_cflush.c... -moeig_read.F:69:45: - - 67 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status - | 2 - 68 | if (ok .eq. 1) then - 69 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -bgj.F:399:60: - - 69 | & 1, itype)) then - | 2 -...... - 399 | if(.not.rtdb_get(bgj_rtdb,'dft:dontcare',mt_log, 1,dontcare)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling util_ascii_plot.F... Compiling util_length_scale.F... Compiling ga_it2.F... @@ -56906,6 +56866,7 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -56938,9 +56899,9 @@ 387 | ierr = eaf_read(fd, offset, buf, nwrite) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling util_io.F... Compiling util_xyz.F... Compiling util_ma.F... +Compiling util_mpinap.c... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -56973,7 +56934,6 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling util_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... Compiling util_nwsort.F... @@ -57090,10 +57050,10 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling md5wrap.c... Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] 116 | static void checksum_string_to_sum(const char csum[33], unsigned char sum[16]) | ^~~~~~~~~~~~~~~~~~~~~~ -/build/reproducible-path/nwchem-7.2.3/build-mpich/bin/LINUX64/depend.x -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/include -I/usr/lib/aarch64-linux-gnu/mpich/include -I/usr/lib/aarch64-linux-gnu/mpich/include > dependencies make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a md5wrap.o md5.o @@ -57103,8 +57063,8 @@ Compiling dabsmax.F... Compiling dfill.F... Compiling ifill.f... -Compiling mabyte_fill.F... Compiling zfill.f... +Compiling mabyte_fill.F... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... util_pack.F:134:28: @@ -57118,15 +57078,6 @@ Compiling ga_orthog.F... Compiling idamin.f... Compiling util_jacobi.F... -Compiling util_rsg.f... -Compiling stpr_sjacobi.F... -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_memcpy.c... -Compiling ga_accback.c... -Compiling ga_asymmetr.c... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -57137,12 +57088,22 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +Compiling util_rsg.f... +Compiling stpr_sjacobi.F... +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwcutil.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_memcpy.c... +Compiling ga_accback.c... +Compiling ga_asymmetr.c... Compiling util_gnxtval.c... Compiling nxtask.F... Compiling util_mirror.F... Compiling ga_copy_dz.F... Compiling dgami.f... Compiling util_eri_cholesky.F... +Compiling util_test_cholesky.F... nxtask.F:125:72: 125 | end @@ -57153,10 +57114,7 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -Compiling util_talker.c... -Compiling icopy.f... +nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] util_mirror.F:24:23: 24 | call nga_inquire(g_a, type, ndim, dims) @@ -57165,7 +57123,9 @@ 85 | call nga_inquire(g_a, type, ndim, dims) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling util_sillysort.F... +Compiling util_talker.c... +Compiling icopy.f... Compiling dsum.f... Compiling dgefa.f... Compiling zsum.f... @@ -57239,51 +57199,6 @@ Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... -chol_bcst.c: In function 'chol_pipe_bcast': -chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] - 97 | Integer *junk, k, isize; - | ^~~~~ -b_ortho.c: In function 'b_ortho': -b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", - | ~^ - | | - | int - | %ld - 191 | *m, *n, me); - | ~~ - | | - | Integer {aka long int} -clustrxx4.c: In function 'clustrinv4_': -clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 84 | DoublePrecision eps; - | ^~~ -clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~ -clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] - 78 | Integer me, naproc, Zvec; - | ^~~~~~ ci_entry.c: In function 'ci_entry': ci_entry.c:122:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 122 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); @@ -57310,241 +57225,109 @@ | | | | int Integer {aka long int} | %ld -pstein5.c: In function 'pstein5': -pscale.c: In function 'pscale_': -pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} ci_entry.c: In function 'ci_size_': -pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~~~ -pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 232 | nproc, msize, maxinfo; - | ^~~~~ -pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~ -pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 233 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ ci_entry.c:321:20: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -choleski9.c: In function 'sub_chol0': -choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~ -choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] - 292 | long length, root; - | ^~~~~~ ci_entry.c:321:56: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} ci_entry.c:321:68: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 321 | printf(" Node %d Error in ci_size arg 1 with me = %d mxnprc = %d \n", iam, *me, mxnprc_()); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 300 | printf( " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 301 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -peigs_dlasq1.c: In function 'peigs_dlasq1': ci_entry.c:335:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 335 | printf(" Peigs: ci_size_ node %d : Mapping problem\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 33 | printf(" error in ylasq1 info = %d \n", *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 34 | sprintf( filename, "pdspevx.%d", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c: In function 'fil_mapvec_': -pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~ - | | - | Integer {aka long int} -peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 12 | Integer i, j, iii, me, nproc; - | ^~~~~ ci_entry.c:396:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 396 | printf(" Peigs: fil_mapvec_ node %d : first argument is NULL \n", mxmynd_()); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~ - | | - | Integer {aka long int} -mgscs.c: In function 'mgscs': -pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", - | ~^ - | | - | int - | %ld - 445 | me, isize, neigval ); - | ~~~~~~~ - | | - | Integer {aka long int} +chol_bcst.c: In function 'chol_pipe_bcast': ci_entry.c:397:19: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 397 | printf("me = %d fil_mapvec_ \n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ ci_entry.c:402:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~~~~~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c: In function 'clustrfix_': -peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] - 39 | fflush(file); - | ^~~~~~~~~~~~ -peigs_dlasq1.c:38:5: note: call to 'fclose' here - 38 | fclose(file); - | ^~~~~~~~~~~~ ci_entry.c:402:60: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 402 | printf(" Peigs: fil_mapvec_ node %d : first argument %d out of bounds \n", mxmynd_(), *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld ci_entry.c:403:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 403 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrxx5.c: In function 'clustrinv5_': -clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] - 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; - | ^~~~ ci_entry.c:408:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 408 | printf(" Peigs: fil_mapvec_ node %d : 2nd argument is NULL i\n", *me); | ~^ ~~~ | | | | int Integer {aka long int} | %ld -clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld -clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 139 | DoublePrecision eps, xj1, xj2; - | ^~~ -clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 134 | Integer me; - | ^~ -clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] - 128 | Integer j, num_cls, num_all_cls; - | ^~~~~~~~~~~ +b_ortho.c: In function 'b_ortho': +b_ortho.c:190:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ci_entry.c:409:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 409 | printf("fil_mapvec_ %d \n", i); | ~^ ~ | | | | int Integer {aka long int} | %ld -clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] - 127 | Integer jblk, nblk; - | ^~~~ +b_ortho.c:190:57: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} +b_ortho.c:190:67: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 190 | "Error in routine b_ortho. m (=%d) < n (=%d). me = %d \n", + | ~^ + | | + | int + | %ld + 191 | *m, *n, me); + | ~~ + | | + | Integer {aka long int} ci_entry.c:413:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 413 | printf(" Peigs: fil_mapvec_ node %d : Mapping problem second argument is invalid \n", *me); | ~^ ~~~ @@ -57563,10 +57346,6 @@ | | | | int Integer {aka long int} | %ld -clustrfix.c: At top level: -clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] - 62 | static Integer clustr_check(c1, cn, imin, imax) - | ^~~~~~~~~~~~ ci_entry.c:420:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 420 | printf("fil_mapvec_ %d \n", i); | ~^ ~ @@ -57618,6 +57397,187 @@ | | | | int Integer {aka long int} | %ld +clustrxx4.c: In function 'clustrinv4_': +clustrxx4.c:84:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 84 | DoublePrecision eps; + | ^~~ +clustrxx4.c:78:23: warning: variable 'Zvec' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~ +clustrxx4.c:78:15: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] + 78 | Integer me, naproc, Zvec; + | ^~~~~~ +pscale.c: In function 'pscale_': +pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~~~ +pscale.c:232:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 232 | nproc, msize, maxinfo; + | ^~~~~ +pscale.c:231:31: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~ +pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 231 | Integer il, linfo, me, + | ^~~~~ +choleski9.c: In function 'sub_chol0': +choleski9.c:292:17: warning: variable 'root' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~ +choleski9.c:292:9: warning: variable 'length' set but not used [-Wunused-but-set-variable] + 292 | long length, root; + | ^~~~~~ +pstein5.c: In function 'pstein5': +pstein5.c:232:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +peigs_dlasq1.c: In function 'peigs_dlasq1': +pstein5.c:232:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 232 | printf( " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 233 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +peigs_dlasq1.c:33:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 33 | printf(" error in ylasq1 info = %d \n", *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:34:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 34 | sprintf( filename, "pdspevx.%d", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:37:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 37 | fprintf(file, " %d %20.16f %20.16f \n", iii, dplus[iii], lplus[iii]); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 12 | Integer i, j, iii, me, nproc; + | ^~~~~ +pstein5.c:300:24: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pstein5.c:300:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 300 | printf( " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 301 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +mgscs.c: In function 'mgscs': +clustrfix.c: In function 'clustrfix_': +mgscs.c:184:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pstein5.c:444:29: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~ + | | + | Integer {aka long int} +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +clustrfix.c:365:23: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +pstein5.c:444:58: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~ + | | + | Integer {aka long int} +pstein5.c:444:71: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 444 | fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", + | ~^ + | | + | int + | %ld + 445 | me, isize, neigval ); + | ~~~~~~~ + | | + | Integer {aka long int} +clustrfix.c:365:30: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:365:42: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 365 | printf(" cptr c1 %d cn %d b1 %d bn %d \n", clustr_info[jjj], clustr_info[jjj+1], clustr_info[jjj+2], clustr_info[jjj+3]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 139 | DoublePrecision eps, xj1, xj2; + | ^~~ +clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 134 | Integer me; + | ^~ +clustrfix.c:128:23: warning: variable 'num_all_cls' set but not used [-Wunused-but-set-variable] + 128 | Integer j, num_cls, num_all_cls; + | ^~~~~~~~~~~ +clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] + 127 | Integer jblk, nblk; + | ^~~~ +clustrxx5.c: In function 'clustrinv5_': +clustrxx5.c:128:45: warning: variable 'ival' set but not used [-Wunused-but-set-variable] + 128 | myindx, ime, itype, nvecs, isize, ival, first, ibad, itmp; + | ^~~~ +clustrfix.c: At top level: +clustrfix.c:62:16: warning: 'clustr_check' defined but not used [-Wunused-function] + 62 | static Integer clustr_check(c1, cn, imin, imax) + | ^~~~~~~~~~~~ Compiling conjug22.c... Compiling de_sym.c... Compiling exit.c... @@ -57625,7 +57585,6 @@ de_sym.c:250:29: warning: variable 'icount' set but not used [-Wunused-but-set-variable] 250 | Integer indx, jndx, j, k, icount; | ^~~~~~ -Compiling exit2.c... conjug22.c: In function 'lsl_conjugation2': conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; @@ -57633,6 +57592,7 @@ conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ +Compiling exit2.c... exit.c: In function 'g_exit2_': exit.c:78:35: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 78 | fprintf(stderr, "G_EXIT2: Node %d Error. A routine called g_exit2_, \n", me); @@ -57686,10 +57646,8 @@ Compiling mapdif.c... Compiling mapdif1.c... Compiling matmax.c... -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ +Compiling mdif2b.c... +Compiling mdiff1.c... inverse.c: In function 'pipe_bcst_prev_col': inverse.c:91:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 91 | Integer *junk, *ptr, k, isize; @@ -57698,16 +57656,20 @@ inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ mapdif1.c: In function 'mapdif1_': mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 79 | Integer me; | ^~ -Compiling mdif2b.c... -Compiling mdiff1.c... Compiling mdiff2.c... Compiling memreq.c... Compiling memreq_f.c... Compiling mgs5.c... +Compiling mxm25.c... +Compiling mxm5x.c... memreq.c: In function 'memreq_': memreq.c:181:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 181 | fprintf(stderr, " me = %d error in mapB in memreq.c \n",me); @@ -57721,7 +57683,19 @@ | | | | int Integer {aka long int} | %ld -Compiling mxm25.c... +memreq_f.c: In function 'fmemreq_': +memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld memreq.c:109:59: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 109 | Integer nvecsA, nvecsQ, nvecsQ_max, nvecsZ, nvecsZ_max, nvecsB; | ^~~~~~ @@ -57752,20 +57726,6 @@ memreq.c:100:41: warning: variable 'd_clustrf' set but not used [-Wunused-but-set-variable] 100 | d_dstebz, d_pstebz, d_clustrf, d_inv_it, | ^~~~~~~~~ -memreq_f.c: In function 'fmemreq_': -memreq_f.c:168:33: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 168 | fprintf(stderr, " me = %d error in mapB in fmemreq.c \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -memreq_f.c:184:31: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 184 | fprintf(stderr, " me = %d error in mapZ in fmemreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling mxm5x.c... Compiling mxm88.c... Compiling mxm_ll1.c... Compiling onenorm.c... @@ -57871,6 +57831,7 @@ pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +Compiling pdspgv_c.c... pdspevx.c: In function 'pdspevx': pdspevx.c:353:34: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 353 | sprintf( filename, "pdspevx.%d", me); @@ -57898,7 +57859,6 @@ | ~~~~~~ | | | Integer {aka long int} -Compiling pdspgv_c.c... pdspevx.c:455:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -58005,7 +57965,6 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -Compiling pdspgvx.c... pdspgv_c.c: In function 'pdspgv': pdspgv_c.c:319:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 319 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58082,9 +58041,78 @@ pdspgv_c.c:229:50: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 229 | Integer i, j, k, isize, msize, me, nproc; | ^~~~~ +Compiling pdspgvx.c... Compiling pdsptri.c... Compiling peigs_cmod.f... Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.c... +pdsptri.c: In function 'pdsptri': +pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 351 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 414 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pdspgvx.c: In function 'pdspgvx': pdspgvx.c:422:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", @@ -58096,7 +58124,6 @@ | ~~ | | | Integer {aka long int} -Compiling pmmLSL.c... pdspgvx.c:422:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 422 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -58153,129 +58180,62 @@ | | | | int Integer {aka long int} | %ld -pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c: In function 'pdsptri': -pdsptri.c:350:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:350:46: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 350 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 351 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:413:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdsptri.c:413:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 413 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 414 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdsptri.c:534:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:534:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 534 | fprintf(stderr, " %s me = %d pstebz returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdsptri.c:573:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~ - | | | - | int Integer {aka long int} +pdspgvx.c:557:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 557 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:710:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld -pdsptri.c:573:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 573 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld -Compiling pmmLUL.c... +pdspgvx.c:710:64: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 710 | fprintf(stderr, " %s me = %d choleski returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld pipe_fut.c: In function 'pipe_bcst_fut_col': pipe_fut.c:85:27: warning: variable 'isize' set but not used [-Wunused-but-set-variable] 85 | Integer *junk, *ptr, k, isize; | ^~~~~ -Compiling pmmlsl2.c... +pdspgvx.c:740:38: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:740:66: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 740 | fprintf(stderr, " %s me = %d inverseL returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:828:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +pdspgvx.c:828:61: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 828 | fprintf(stderr, " %s me = %d pdspevx returned info = %d \n", msg, me, *info ); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld Compiling pxerbla.c... pmmLSL.c: In function 'pmmLSL': pmmLSL.c:92:64: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 92 | Integer i, k, me, isize, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ +Compiling qsort.c... pmmLUL.c: In function 'pmmLUL': pmmLUL.c:96:73: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 96 | Integer i, k, me, isize, isize0, indx, i_A, i_B, nvecsA, nvecsB; | ^~~~~~ -Compiling qsort.c... pmmlsl2.c: In function 'pmmlsl2': pmmlsl2.c:91:28: warning: variable 'scratch' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision *d_ptr, *scratch, *buff, **b_ptr, **matrix2; @@ -58283,6 +58243,7 @@ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ +Compiling resid.c... pxerbla.c: In function 'pxerbla2_': pxerbla.c:128:37: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 128 | fprintf(stderr, "PXERBLA: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); @@ -58290,7 +58251,6 @@ | | | | int Integer {aka long int} | %ld -Compiling resid.c... Compiling residual.c... Compiling sfnorm.c... Compiling shellsort.c... @@ -58298,25 +58258,22 @@ Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... +Compiling sorteig.c... soluf.c: In function 'upperUF_': soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] 91 | DoublePrecision safeulp; | ^~~~~~~ -Compiling sorteig.c... Compiling tred22.c... sort.c: In function 'G_count': sort.c:43:18: warning: variable 'k' set but not used [-Wunused-but-set-variable] 43 | Integer i, j, *k; | ^ -Compiling treesort3.c... sorteig.c: In function 'sorteig': sorteig.c:61:27: warning: variable 'naproc' set but not used [-Wunused-but-set-variable] 61 | Integer me, naproc, nvecsZ, indx, jj, isaved, jlast, itmp, | ^~~~~~ -treesort3.c: In function 'reduce_list3': -treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] - 109 | Integer *junk, k, num_indx; - | ^~~~ +Compiling treesort3.c... +Compiling tresid.c... tred22.c: In function 'tred2': tred22.c:328:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 328 | fprintf(stderr, "node = %d NULL vector assignment in vecA \n", me); @@ -58324,17 +58281,31 @@ | | | | int Integer {aka long int} | %ld +Compiling util.c... tred22.c:354:43: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 354 | sprintf(msg, "TRED22:Error in argument %d \n", linfo); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -Compiling tresid.c... -Compiling util.c... +treesort3.c: In function 'reduce_list3': +treesort3.c:109:12: warning: variable 'junk' set but not used [-Wunused-but-set-variable] + 109 | Integer *junk, k, num_indx; + | ^~~~ Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.c... +mapchk.c: In function 'mapchk_': +mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] + 59 | for (indx = 0; indx < *n; indx++ ) + | ^~~ +mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' + 64 | iptr++; + | ^~~~ +tresid.c: In function 'tresid': +tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] + 118 | DoublePrecision t, derror, normA, ulp, dumb; + | ^~~~ Compiling pgexit.c... xerbla.c: In function 'xerbla': xerbla.c:45:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -58353,20 +58324,7 @@ | ~~~~~ | | | Integer {aka long int} -mapchk.c: In function 'mapchk_': -mapchk.c:59:3: warning: this 'for' clause does not guard... [-Wmisleading-indentation] - 59 | for (indx = 0; indx < *n; indx++ ) - | ^~~ -mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' - 64 | iptr++; - | ^~~~ -tresid.c: In function 'tresid': -tresid.c:118:44: warning: variable 'dumb' set but not used [-Wunused-but-set-variable] - 118 | DoublePrecision t, derror, normA, ulp, dumb; - | ^~~~ Compiling reducemap.c... -Compiling pstebz10.c... -Compiling pstebz11.c... pdiff.c: In function 'pdiff': pdiff.c:104:47: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] 104 | fprintf( stderr, " Error in pdiff. me = %d not in proclist. \n", me ); @@ -58394,6 +58352,8 @@ | ~~~~~~~~~ | | | Integer {aka long int} +Compiling pstebz10.c... +Compiling pstebz11.c... Compiling inv_it4.c... pgexit.c: In function 'pgexit': pgexit.c:85:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] @@ -58420,6 +58380,15 @@ 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ Compiling inv_it3.c... +Compiling peigs_tldlfact.c... +inv_it4.c: In function 'inv_it4': +inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 78 | DoublePrecision xj, sep; + | ^~~ +inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] + 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; + | ^~~~~~ +Compiling clustrf5.c... pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -58442,15 +58411,6 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ -Compiling peigs_tldlfact.c... -inv_it4.c: In function 'inv_it4': -inv_it4.c:78:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] - 78 | DoublePrecision xj, sep; - | ^~~ -inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] - 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; - | ^~~~~~ -Compiling clustrf5.c... inv_it5.c: In function 'inv_it5': inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] 72 | DoublePrecision xj, sep; @@ -58461,6 +58421,13 @@ clustrf5.c:188:19: warning: variable 'ortol' set but not used [-Wunused-but-set-variable] 188 | DoublePrecision ortol, xj, sepfine; | ^~~~~ +r_ritz.c: In function 'r_ritz_': +r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~~~ +r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] + 32 | DoublePrecision *dptr, *dscrat; + | ^~~~ pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -58473,13 +58440,6 @@ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -r_ritz.c: In function 'r_ritz_': -r_ritz.c:32:27: warning: variable 'dscrat' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~~~ -r_ritz.c:32:20: warning: variable 'dptr' set but not used [-Wunused-but-set-variable] - 32 | DoublePrecision *dptr, *dscrat; - | ^~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ @@ -58683,28 +58643,8 @@ | ~~ | | | Integer {aka long int} -pdspev_f.c: In function 'pdspev_': -pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 148 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} pdspevx_f.c: In function 'pdspevx_': +pdspev_f.c: In function 'pdspev_': pdspevx_f.c:170:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -58725,7 +58665,26 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgv_f.c: In function 'pdspgv_': +pdspev_f.c:147:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +pdspev_f.c:147:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 147 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 148 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspevx_f.c:182:37: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 182 | fprintf( stderr, " %s me = %d ibuffsz is too small. \n", msg, me ); | ~^ ~~ @@ -58738,6 +58697,7 @@ | | | | int Integer {aka long int} | %ld +pdspgv_f.c: In function 'pdspgv_': pdspgv_f.c:159:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 159 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", | ~^ @@ -58946,7 +58906,6 @@ Compiling int_acc.F... Compiling int_canon.F... Compiling int_chk_init.F... -Compiling int_chk_sh.F... cando_sp.F:294:0: 294 | #define USE_TEXAS @@ -58961,6 +58920,7 @@ :11:0: note: this is the location of the previous definition +Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... Compiling int_l1e3ov.F... @@ -58969,6 +58929,7 @@ Compiling int_l1eke.F... Compiling int_l1eov.F... Compiling int_l1epe.F... +Compiling int_l2e2c.F... int_init.F:82:47: 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then @@ -58977,7 +58938,6 @@ 309 | if (rtdb_get(rtdb,'int:cando_sp',MT_LOG,1,status)) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... @@ -58993,8 +58953,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling int_pgen1e.F... -Compiling int_projpole.F... -Compiling int_term.F... int_mpole.F:315:72: 315 | if (Li.eq.-1) i_gen = i_gen_save @@ -59015,8 +58973,12 @@ 103 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here +Compiling int_projpole.F... +Compiling int_term.F... Compiling intd_1eh1.F... Compiling intd_1eov.F... +Compiling intd_1eke.F... +Compiling int_1er.F... int_projpole.F:168:72: 168 | if (Li.eq.-1) i_gen = i_gen_save @@ -59027,8 +58989,6 @@ 88 | integer i_gen_save | ^ note: 'i_gen_save' was declared here -Compiling intd_1eke.F... -Compiling int_1er.F... Compiling intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... @@ -59061,6 +59021,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intbd_2e4c.F... Compiling intbdd_init4c.F... +Compiling intbdd_2e4c.F... intd_init.F:368:50: 198 | if (rtdb_get(rtdb,'intd:cando_txs',MT_LOG,1,status)) @@ -59069,7 +59030,6 @@ 368 | if (rtdb_get(rtdb,'intd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling intbdd_2e4c.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -59088,8 +59048,6 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling intd_mpolel.F... Compiling intdd_1eh1.F... -Compiling intdd_1eov.F... -Compiling intdd_2e2c.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -59098,6 +59056,8 @@ 286 | call ycopy((78*nint_s),0.0d00,0,eri,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling intdd_1eov.F... +Compiling intdd_2e2c.F... Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... Compiling intdd_init.F... @@ -59106,7 +59066,6 @@ Compiling intp_1epe.F... Compiling intp_2e2c.F... Compiling intp_2e3c.F... -Compiling intp_mpole.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -59115,9 +59074,11 @@ 228 | if (rtdb_get(rtdb,'intdd:approxmem',MT_INT,1,intd_memtmp)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling intp_mpole.F... Compiling intp_1e1cpe.F... Compiling intp_2e3ct.F... Compiling intp_mpolel.F... +Compiling intp_txyz.F... intp_mpole.F:203:72: 203 | if (Li.eq.-1) i_gen = i_gen_save @@ -59138,9 +59099,12 @@ 83 | integer i_gen_save, j_gen_save | ^ note: 'j_gen_save' was declared here -Compiling intp_txyz.F... Compiling intpd_1e1cpe.F... Compiling intpd_1eke.F... +Compiling intpd_1eov.F... +Compiling intpd_1epe.F... +Compiling intpd_2e2c.F... +Compiling intpd_2e3c.F... intp_mpolel.F:202:10: 202 | if ((num_int+l_int*ij_int_x).gt.lmpint) then @@ -59151,10 +59115,6 @@ 121 | integer l_int, ij_int, ij_int_x, num_int | ^ note: 'num_int' declared here -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... Compiling intpd_2e3ct.F... Compiling intpd_mpolel.F... Compiling intso_1e.F... @@ -59216,7 +59176,6 @@ Compiling hf2oi.f... Compiling hf3OIs.f... Compiling hfabc.f... -Compiling hfctr3.f... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -59227,6 +59186,7 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfctr3.f... Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... @@ -59601,26 +59561,151 @@ 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:102:72: +texas_hf.F:504:72: - 102 | call doblock2(ibl,bl(ijblock),idoit) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:106:72: +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 106 | call doblock2(kbl,bl(klblock),jdoit) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: + + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:504:72: 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:512:72: + + 512 | * bl(isbl_split),isplit ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:521:72: + + 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:936:72: + + 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:937:72: + + 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:938:72: + + 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:939:72: + + 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:941:72: + + 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + | 1 +Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:102:72: + + 102 | call doblock2(ibl,bl(ijblock),idoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:106:72: + + 106 | call doblock2(kbl,bl(klblock),jdoit) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:111:72: 111 | * isbl_size,isbl_point) @@ -59636,46 +59721,21 @@ 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:114:72: 114 | * isbdo,bl(isbl_split) ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:126:72: 126 | call get_nparts(isupb,bl(isbl_part),nparts) | 1 Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: - - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:134:72: 134 | * bl(isbl_copy) ) @@ -59696,16 +59756,6 @@ 136 | * bl(isbl_copy),maxsize) | 1 Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) @@ -59716,31 +59766,11 @@ 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:158:72: 158 | * bl(ijpres2),bl(klpres2) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) @@ -59751,26 +59781,11 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_part' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: - - 512 | * bl(isbl_split),isplit ) - | 1 -Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:180:72: 180 | * ibl,bl(ijblock),igo_back ) @@ -59781,11 +59796,6 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:521:72: - - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) - | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -59861,41 +59871,16 @@ 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:406:72: 406 | * bl(isymm),nblspec) | 1 Warning: Type mismatch in argument 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: - - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:937:72: - - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -59911,21 +59896,11 @@ 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxij' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:938:72: - - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxkl' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:551:72: 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) @@ -59936,21 +59911,6 @@ 551 | * bl(idx1),bl(idx2),bl(isymm),bl(indxp),nblsp) | 1 Warning: Type mismatch in argument 'indxp' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:939:72: - - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ia' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:941:72: - - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) - | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) @@ -60086,6 +60046,76 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +amshift.F:82:72: + + 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:141:72: + + 141 | * bl(indxx),lni*lnj,lnk*lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:168:72: + + 168 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:180:72: + + 180 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:195:72: + + 195 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:219:72: + + 219 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:251:72: + + 251 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:299:72: + + 299 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +amshift.F:341:72: + + 341 | * bl(indxx),lni,lnj,lnk,lnl) + | 1 +Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:84:72: + + 84 | * bl(nblock1),nbl1,nbl2,nbl4) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:94:72: + + 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + | 1 +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:114:72: + + 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -60096,6 +60126,26 @@ 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: + + 122 | * bl(mxsize),bl(mxpair)) + | 1 +Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1473:72: 1473 | * bl(indx), ijenx,klenx) @@ -60131,6 +60181,11 @@ 1555 | * bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1567:72: 1567 | * bl(indx)) @@ -60146,6 +60201,11 @@ 1593 | * lcl,lcij,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: + + 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + | 1 +Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) assemblx.F:1604:72: 1604 | * lci,lckl,bl(indx)) @@ -60161,6 +60221,26 @@ 1626 | * lcij,lckl,bl(indx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) assemblx.F:680:72: 680 | * bl(idx1),bl(indx), ijenx,klenx) @@ -60171,6 +60251,21 @@ 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:1632:72: + + 1632 | * bl(nklbd),bl(nkled)) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) assemblx.F:698:72: 698 | * bl(idx1),bl(indx), ijenx,klenx) @@ -60391,141 +60486,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: - - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: - - 141 | * bl(indxx),lni*lnj,lnk*lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: - - 168 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: - - 180 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: - - 195 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: - - 219 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: - - 251 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: - - 299 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: - - 341 | * bl(indxx),lni,lnj,lnk,lnl) - | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: - - 84 | * bl(nblock1),nbl1,nbl2,nbl4) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:94:72: - - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) - | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: - - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: - - 122 | * bl(mxsize),bl(mxpair)) - | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: - - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) - | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nqrt' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nibl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkbl' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nijb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nije' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:1632:72: - - 1632 | * bl(nklbd),bl(nkled)) - | 1 -Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) Compiling precalc2.F... Compiling prepint.F... texas_face.F:1064:72: @@ -60798,6 +60758,8 @@ 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... +Compiling convert.f... precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -60813,7 +60775,6 @@ 1621 | fctsp= abs( est_is*est_jp ) | ^ Warning: 'est_is' may be used uninitialized [-Wmaybe-uninitialized] -Compiling derivat.F... precalc2.F:1523:24: 1523 | est_is=csi @@ -60839,7 +60800,6 @@ 1606 | factab=abs( est_is*est_js ) | ^ note: 'factab' was declared here -Compiling convert.f... Compiling test_calc2.f... Compiling screened_op.F... spec_destiny.F:341:72: @@ -61134,8 +61094,8 @@ Compiling ecp_int1.F... Compiling ecp_int2.F... Compiling ecp_integral.F... -Compiling ecp_matpr.F... Compiling ecp_matpi.F... +Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... @@ -61212,6 +61172,7 @@ Compiling hnd_initd.F... Compiling hnd_d1emem.F... Compiling hnd_stvintd.F... +Compiling hnd_dderij.F... hnd_sxyz.F:18:52: 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz @@ -61227,7 +61188,6 @@ 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz | ^ Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_dderij.F... Compiling hnd_sd_ij.F... Compiling hnd_tvd_ij.F... Compiling hnd_ddtxyz.F... @@ -61316,7 +61276,6 @@ 113 | gnm(ig,2,2,m+1)=b00(ig,m)*gnm(ig,2,1,m)+c00(ig,2)*gnm(ig,2,1,m+1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_jkbcdf.F... hnd_giagnm.F:114:29: 110 | do 150 m=2,mmax-1 @@ -61349,6 +61308,7 @@ 135 | 2 b00(ig,m )*gnm(ig,3,n ,m ) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... Compiling hnd_giahnd.F... @@ -61407,11 +61367,11 @@ 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSSS.F... rel_onel.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSSS.F... Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... @@ -61606,6 +61566,7 @@ 69 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, tol)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling schwarz_tidy.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -61622,7 +61583,6 @@ 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling schwarz_tidy.F... Compiling int2e_balance.F... Compiling vectors.F... Compiling scf_sym_scr.F... @@ -61634,17 +61594,36 @@ Compiling movecs_proj.F... Compiling movecs_rotate.F... Compiling movecs_molden.F... +Compiling ao_fock_2e.F... int_1e_ga.F:706:72: 706 | ocache=ocache_save | ^ Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -Compiling ao_fock_2e.F... int_1e_ga.F:625:25: 625 | logical ocache_save | ^ note: 'ocache_save' was declared here +int_1e_ga.F:423:72: + + 423 | ocache=ocache_save + | ^ +Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] +int_1e_ga.F:208:25: + + 208 | logical ocache_save + | ^ +note: 'ocache_save' was declared here +movecs_proj.F:181:32: + + 172 | call int_init(rtdb,2,basis_handles) + | 2 +...... + 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling movecs_lock.F... mull_pop.F:162:44: 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) @@ -61661,28 +61640,8 @@ 177 | call ga_get(g_pop,i,i,iat,iat,pop,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling movecs_lock.F... -movecs_proj.F:181:32: - - 172 | call int_init(rtdb,2,basis_handles) - | 2 -...... - 181 | call int_init(rtdb, 1, basis) ! WRONG WRONG WRONG - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling fock_2e.F... Compiling fock_2e_et.F... -int_1e_ga.F:423:72: - - 423 | ocache=ocache_save - | ^ -Warning: 'ocache_save' may be used uninitialized [-Wmaybe-uninitialized] -int_1e_ga.F:208:25: - - 208 | logical ocache_save - | ^ -note: 'ocache_save' was declared here -Compiling fock_2e_a.F... movecs_lock.F:77:26: 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) @@ -61691,6 +61650,9 @@ 77 | call ycopy(nmo, 0.0d0,0, dbl_mb(k_t), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling fock_2e_a.F... +Compiling print_aoints.F... +Compiling fock_2e_b.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -61739,8 +61701,6 @@ 131 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling print_aoints.F... -Compiling fock_2e_b.F... Compiling fock_upd_blk.F... Compiling fock_2e_cdf.F... Compiling fock_get_blk.F... @@ -61914,10 +61874,6 @@ 209 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', MT_LOG, 1, ldimqm)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling scf_get_info.F... -Compiling rohf_hscale.F... -Compiling fock_2e_file.F... -Compiling rohf_hxx.F... vectors.F:1308:40: 1302 | ierr = eaf_read(unitno, offset, len1,lgth) @@ -61974,9 +61930,15 @@ 952 | if (.not. rtdb_get(rtdb, key, mt_log, 1, oconverged)) goto 10 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling scf_get_info.F... +Compiling rohf_hscale.F... +Compiling fock_2e_file.F... +Compiling rohf_hxx.F... Compiling rohf_fock.F... Compiling rohf_fock2g.F... Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -61985,6 +61947,7 @@ 255 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling rohf_hessv2.F... rohf_fock.F:255:46: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -62009,12 +61972,6 @@ 269 | call ga_dadd(1d0,iv_fock,1d0,g_tmp(1),iv_fock) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... -Compiling riscf_fock.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -62023,15 +61980,11 @@ 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_get_info.F:363:58: - - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 -...... - 550 | $ MT_LOG, 1, okeep)) okeep = .false. - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... Compiling riscf_init.F... +Compiling riscf_list.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -62104,7 +62057,6 @@ 514 | $ g_movec, voff, nmo, 1, nbf, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling riscf_list.F... rohf_hessv2.F:515:33: 290 | $ g_movec, 1, nclosed, 1, nbf, @@ -62145,10 +62097,23 @@ 552 | $ g_tmp1, 1, nbf, 1, nclosed, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_get_info.F:363:58: + + 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) + | 1 +...... + 550 | $ MT_LOG, 1, okeep)) okeep = .false. + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling riscf_tidy.F... Compiling riscf_trans.F... Compiling do_riscf.F... Compiling riscf_dovecs.F... +Compiling rohf_scat.F... +Compiling uhf.F... +Compiling uhf_hessv.F... +Compiling fock_2e_rep.F... +Compiling uhf_hessv2.F... riscf_trans.F:96:61: 64 | call ga_get (g_indx, i, i, j, j, indx, 1) @@ -62157,18 +62122,12 @@ 96 | call ga_get (g_Vsqrt, 1, Nff, sfirst, slast, V_row, Nff) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... riscf_list.F:101:40: 101 | logical function riscf_del_3c_ints (handle) | ^ Warning: '__result_riscf_del_3c_ints' may be used uninitialized [-Wmaybe-uninitialized] Compiling print_integ_list.F... -Compiling print_1eints.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -62209,9 +62168,11 @@ 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling print_1eints.F... Compiling riscf_square.F... Compiling riscf_io.F... Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... riscf_square.F:75:57: 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) @@ -62220,7 +62181,6 @@ 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling rohf_lagr.F... Compiling rohf_diis.F... Compiling rhf_fock.F... Compiling multipole.F... @@ -62320,19 +62280,18 @@ | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) | 1 Warning: Rank mismatch in argument 'tvec' at (1) (rank-1 and scalar) -Compiling uhf_jkfac.F... Compiling rohf_hessv3.F... Compiling fock_2e_cam.F... Compiling ga_get2eri.F... Compiling scf_frozemb.F... Compiling print_integrals.F... Compiling rohf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -62413,14 +62372,7 @@ 1230 | call ga_print(cuhf_g_fbeta) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -uhf.F:1591:32: - - 397 | call ga_print(g_movecs) - | 2 -...... - 1591 | if (odebug) call ga_print(g_grad) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling rohf_hessv3_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -62429,6 +62381,14 @@ 118 | call ao_fock_2e( geom1, ao_basis, nfock, lfac, kfac, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +uhf.F:1591:32: + + 397 | call ga_print(g_movecs) + | 2 +...... + 1591 | if (odebug) call ga_print(g_grad) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) fock_2e_cam.F:118:55: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -62602,8 +62562,6 @@ Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) Compiling uhf_hessv2_ext.F... Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Compiling cosmo_fock.F... rohf_hessv2_ext.F:102:72: 102 | chunk(1) = dims(1) @@ -62614,7 +62572,11 @@ 53 | integer dims(3),chunk(3), | ^ note: 'dims' declared here +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' scf_dump_evp_input.F:74:72: 74 | & action="write",status="replace") @@ -62625,8 +62587,6 @@ 18 | integer :: funit | ^ note: 'funit' declared here -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' rohf_hessv3_ext.F:88:11: 88 | & g_movecs, @@ -62667,6 +62627,16 @@ 2418 | & dims(3),chunk(3) | ^ note: 'dims' declared here +uhf_hessv2_ext.F:343:72: + + 343 | chunk(1) = dims(1) + | ^ +Warning: 'dims' is used uninitialized [-Wuninitialized] +uhf_hessv2_ext.F:303:21: + + 303 | & dims(3),chunk(3) + | ^ +note: 'dims' declared here Compiling fock_2e_task.F... Compiling fock_2e_slab.F... Compiling fock_2e_lab.F... @@ -62677,9 +62647,9 @@ Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' Compiling int2e_file.F... Compiling ao_replicated.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' fock_2e_lab.F:1609:46: 1609 | call fock_2e_rep_1_label(nfock, nbf, jfac, kfac, tol2e, @@ -62700,16 +62670,6 @@ 2039 | call fock_2e_rep_mod_1_label(nfock, nbf, jfac, kfac, tol2e, | 1 Warning: Rank mismatch in argument 'kfac' at (1) (scalar and rank-1) -uhf_hessv2_ext.F:343:72: - - 343 | chunk(1) = dims(1) - | ^ -Warning: 'dims' is used uninitialized [-Wuninitialized] -uhf_hessv2_ext.F:303:21: - - 303 | & dims(3),chunk(3) - | ^ -note: 'dims' declared here ao_replicated.F:988:72: 988 | do i = ilo, ihi @@ -62730,6 +62690,7 @@ 916 | integer ilo, ihi, inprim, ingen, itype | ^ note: 'ihi' declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' Compiling xlm_poles.F... Compiling cheby.F... Compiling fastj.F... @@ -62741,6 +62702,7 @@ Compiling pot_shell.F... Compiling fastj_direct.F... Compiling fastj_range.f... +Compiling newfmm.F... solver.F:1030:15: 1029 | do j = 0,lmax @@ -62771,8 +62733,7 @@ 1060 | q2d(j,k) = q2d(j,k) + yf(j)*zp(k,m) | 1 Warning: Array reference at (1) out of bounds (0 < 1) in loop beginning at (2) -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -Compiling newfmm.F... +Compiling potential.F... vsint.F:999:72: 999 | n4=n5 @@ -62783,24 +62744,7 @@ 999 | n4=n5 | ^ note: 'n5' was declared here -Compiling potential.F... Compiling sint.F... -fastj.F:170:11: - - 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) - | 2 -...... - 170 | $ oversample)) oversample = 1.8d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -fastj.F:1994:36: - - 650 | $ radial*double_factorial(n+l+1)/ - | 2 -...... - 1994 | $ 2d0*log(double_factorial(n))+ - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -62817,16 +62761,6 @@ 1152 | call ifill(n_cells, -1, int_mb(k_tree), 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -anlfit.F:615:72: - - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: - - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -62837,6 +62771,32 @@ 25 | CALL SINT1(N,X,WSAVE,WSAVE(IW1),WSAVE(IW2),WSAVE(IW3)) | 1 Warning: Type mismatch in argument 'ifac' at (1); passed REAL(8) to INTEGER(8) +fastj.F:170:11: + + 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) + | 2 +...... + 170 | $ oversample)) oversample = 1.8d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +fastj.F:1994:36: + + 650 | $ radial*double_factorial(n+l+1)/ + | 2 +...... + 1994 | $ 2d0*log(double_factorial(n))+ + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +anlfit.F:615:72: + + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: + + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here anlfit.F:615:72: 615 | D(1)=PTWO @@ -63559,6 +63519,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling dft_printinfo.F... Compiling dft_fock_efield.F... +Compiling dft_frac_mo.F... dft_main0d.F:118:59: 115 | if (.not. rtdb_put(rtdb, 'dft:energy', MT_DBL, 1, 0.d0)) @@ -63615,6 +63576,15 @@ 82 | double precision time1_pot,time2_pot | ^ note: 'time2_pot' was declared here +Compiling dft_nwmolden.F... +dft_canorg.F:221:53: + + 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. + | 2 +...... + 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -63628,21 +63598,20 @@ 153 | if (.not.rtdb_get(rtdb,'focc:occup_switch',mt_int,1,ifocc)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling dft_frac_mo.F... -dft_canorg.F:221:53: - - 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. - | 2 -...... - 221 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dft_nwmolden.F... dft_fock_efield.F:95:72: 95 | $ call errquit (pname//"invalid negative exp_cutoff") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +dft_frac_mo.F:59:9: + + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 +...... + 59 | & dbl_mb(k_occ)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dft_spinflip.F... dft_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -63747,15 +63716,6 @@ 2446 | if (.not. rtdb_get(rtdb,'dft:owend',mt_int,2,owend)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_spinflip.F... -dft_frac_mo.F:59:9: - - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 -...... - 59 | & dbl_mb(k_occ)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -63893,6 +63853,7 @@ 108 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_roks_step_energy.F... dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -63901,10 +63862,7 @@ 298 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling dft_roks_step_energy.F... Compiling dft_uks_energy.F... -Compiling dft_uks_hessv_2e.F... -Compiling dft_uks_hessv.F... dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -63945,7 +63903,17 @@ 450 | if (.not. rtdb_put(rtdb,'dft:xdmsave', mt_log, 1, .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling dft_uks_hessv_2e.F... +Compiling dft_uks_hessv.F... Compiling dft_uks_nr_solve.F... +dft_cg_solve.F:120:11: + + 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. + | 2 +...... + 120 | & ssmear))then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_nr_solve.F:292:72: 292 | & time2_rot-time1_rot @@ -63966,15 +63934,6 @@ 58 | double precision time1_rot, time2_rot | ^ note: 'time2_rot' was declared here -dft_cg_solve.F:120:11: - - 113 | if (.not.rtdb_get(rtdb, 'dft:fon', mt_log, 1, fon)) fon=.false. - | 2 -...... - 120 | & ssmear))then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling dft_uks_search_precond.F... dft_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -64039,6 +63998,7 @@ 38 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here +Compiling dft_uks_search_precond.F... dft_roks_fock.F:435:72: 435 | & time2_2e-time1_2e @@ -64088,6 +64048,46 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling dft_uks_step_energy.F... +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:31: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_2e' was declared here +dft_uks_energy.F:251:72: + + 251 | & time2_2e-time1_2e + | ^ +Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:41: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_2e' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:51: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time1_xc' was declared here +dft_uks_energy.F:272:72: + + 272 | & time2_xc-time1_xc + | ^ +Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] +dft_uks_energy.F:26:61: + + 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc + | ^ +note: 'time2_xc' was declared here dft_uks_nr_solve.F:199:72: 199 | & time2_rot-time1_rot @@ -64148,46 +64148,6 @@ 41 | double precision time1_2e, time2_2e, time1_xc, time2_xc | ^ note: 'time2_xc' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time1_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:31: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_2e' was declared here -dft_uks_energy.F:251:72: - - 251 | & time2_2e-time1_2e - | ^ -Warning: 'time2_2e' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:41: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_2e' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time1_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:51: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time1_xc' was declared here -dft_uks_energy.F:272:72: - - 272 | & time2_xc-time1_xc - | ^ -Warning: 'time2_xc' may be used uninitialized [-Wmaybe-uninitialized] -dft_uks_energy.F:26:61: - - 26 | double precision time1_2e, time2_2e, time1_xc, time2_xc - | ^ -note: 'time2_xc' was declared here make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft_cg' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.a dft_cscf.o dft_cg_answer.o dft_cg_info.o dft_cg_guess.o dft_cg_solve.o dft_get_conv_info.o dft_roks_energy.o dft_roks_fock.o dft_roks_hessv_2e.o dft_roks_hessv.o dft_roks_hessv_xx.o dft_roks_nr_solve.o dft_roks_search_precond.o dft_roks_step_energy.o dft_uks_energy.o dft_uks_hessv_2e.o dft_uks_hessv.o dft_uks_nr_solve.o dft_uks_search_precond.o dft_uks_step_energy.o @@ -64211,6 +64171,8 @@ Compiling diis_core_so.F... Compiling diis_hamwgt_so.F... Compiling diis_refvec_so.F... +Compiling movecs_anal_so.F... +Compiling getv_coul.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -64227,16 +64189,6 @@ 526 | call intd_init(rtdb,1,ao_bas_han) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling movecs_anal_so.F... -Compiling getv_coul.F... -grad_force_so.F:269:63: - - 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 268 | $ ocdfit = .false. - 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -64301,7 +64253,16 @@ 45 | call ga_put(g_err(2),i,i,1,i-1,rowim,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +grad_force_so.F:269:63: + + 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 268 | $ ocdfit = .false. + 269 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). Compiling getv_exch0.F... +Compiling getv_exchX.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -64334,6 +64295,7 @@ 1885 | & mt_dbl, -etold+etnew, 1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling getv_exchY.F... dft_scf_so.F:2315:53: 347 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2)) @@ -64350,11 +64312,10 @@ 2340 | if(.not.rtdb_put(rtdb,'sodft:swap',mt_int,2,swap)) ! swap is queried in movecs_swap_so | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling getv_exchX.F... -Compiling getv_exchY.F... Compiling getv_exchZ.F... Compiling getv_dftxc.F... Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -64371,11 +64332,12 @@ 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sym_char_tab_so.F... Compiling scf_sym_adap_so.F... Compiling sym_mo_ap_op_so.F... Compiling sym_op_clsfy_so.F... Compiling ga_orth_mos_so.F... +Compiling ga_orthog_so.F... +Compiling sym_op_cname_so.F... sym_mo_adapt_so.F:436:30: 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -64383,9 +64345,9 @@ 436 | call ga_igop(msg_sym_2, irs, nvec, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ga_orthog_so.F... -Compiling sym_op_cname_so.F... Compiling grad_dens_so2.F... +Compiling dft_scf_utils_so.F... +Compiling dft_frac_mo_so.F... sym_mo_adapt_so.F:343:18: 343 | if(i1 .eq. pair)i1 = i2 @@ -64414,7 +64376,6 @@ 821 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob(1), 0) ! Propagate status | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling dft_scf_utils_so.F... vectors_so.F:264:48: 264 | $ 'movecs_gather_so: ga_destroy failed', g_tmp, GA_ERR) @@ -64423,9 +64384,7 @@ 808 | $ call errquit('matrix_fwrite: ma failed', nrow, MA_ERR) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dft_frac_mo_so.F... Compiling xc_exso.F... -Compiling getv_coul_cd.F... dft_frac_mo_so.F:59:9: 48 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) @@ -64434,6 +64393,7 @@ 59 | & dbl_mb(k_occ)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling getv_coul_cd.F... dft_scf_so.F:1759:72: 1759 | ihigh = nfilled + nmo_fon + nmo_fon2 @@ -64613,6 +64573,7 @@ Compiling xc_murakn.F... Compiling xc_mitani.F... Compiling xc_mitani_dmr.F... +Compiling xc_signf.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -64653,7 +64614,6 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_signf.F... Compiling xc_gill96.F... Compiling xc_xmpw91.F... Compiling xc_xpkzb99.F... @@ -64716,6 +64676,8 @@ Compiling xc_kop.F... Compiling xc_bc95.F... Compiling xc_xm05.F... +Compiling xc_cm05.F... +Compiling xc_xpw6.F... xc_pbe96.F:1420:72: 1420 | Ec = Ec+nepsc*qwght(n)*fac @@ -64801,8 +64763,9 @@ 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 | ^ note: 'd2fatnumdtda' was declared here -Compiling xc_cm05.F... -Compiling xc_xpw6.F... +Compiling xc_xvs98.F... +Compiling xc_cvs98.F... +Compiling xc_xm06.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -64913,9 +64876,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... Compiling xc_cm06.F... xc_cm05.F:350:72: @@ -65011,6 +64971,7 @@ Compiling xc_xsogga.F... Compiling xc_xmvs15.F... Compiling xc_xm11.F... +Compiling xc_xmn12.F... xc_xsogga.F:278:72: 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 @@ -65096,7 +65057,6 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here -Compiling xc_xmn12.F... Compiling xc_xmn15.F... Compiling xc_csogga.F... Compiling xc_cm11.F... @@ -65126,6 +65086,7 @@ Compiling ts_eval_fnl.F... Compiling ts_tf.F... Compiling ts_vw.F... +Compiling xc_xn12.F... xc_xdm.F:29:56: 25 | & lxdm)) lxdm = 0 @@ -65134,10 +65095,8 @@ 29 | if (.not. rtdb_get(rtdb,'dft:xdmsave', mt_log, 1, savedvml)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling xc_xn12.F... Compiling xc_xscan.F... Compiling xc_cscan.F... -Compiling xc_xscanl.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -65168,7 +65127,6 @@ 199 | CC03 = 1.28887D-01 | ^ Warning: 'cc03' may be used uninitialized [-Wmaybe-uninitialized] -Compiling xc_cscanl.F... xc_xn12.F:200:11: 200 | CC10 = 8.60211D-02 @@ -65254,8 +65212,8 @@ 211 | CC33 = -2.41834D+00 | ^ Warning: 'cc33' may be used uninitialized [-Wmaybe-uninitialized] -Compiling ts_pc.F... -Compiling xc_xncap.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -65411,6 +65369,9 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here +Compiling ts_pc.F... +Compiling xc_xncap.F... +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -65471,11 +65432,8 @@ 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt | ^ note: 'dalphadt' was declared here -Compiling xc_xr2scan.F... Compiling xc_xr2scanl.F... Compiling xc_cr2scan.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -65501,6 +65459,8 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ Warning: 'dtdnb' may be used uninitialized [-Wmaybe-uninitialized] +Compiling xc_cr2scanl.F... +Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... @@ -65732,7 +65692,6 @@ 598 | if (.not. rtdb_put(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling grid_gen_pts.F... grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -65749,10 +65708,9 @@ 36 | if (.not. rtdb_put(rtdb,'dft:nang', mt_int, dft_ntags_bsmx, nang)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_gen_pts.F... Compiling grid_setspac.F... Compiling grid_neighb.F... -Compiling grid_cleanup.F... -Compiling grid_gaussq.F... grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -65777,12 +65735,13 @@ 116 | call ga_dgop(msg_igop_tru6,minexp,ncenters,'max') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling grid_cleanup.F... +Compiling grid_gaussq.F... Compiling grid_finpts.F... Compiling grid_init.F... Compiling grid_loop.F... Compiling grid_xcfit.F... Compiling dftg_loop.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_init.F:83:22: 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) @@ -65791,6 +65750,7 @@ 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_checks.F:66:72: 66 | iangquad=iag_old @@ -66050,19 +66010,6 @@ Compiling dftg_gridv0b.F... Compiling dftg_griddo.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/dftgrad' -dftg_gridv0a.F:147:56: - - 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) - | 2 -...... - 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -dftg_gridv0a.F:162:72: - - 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) dftg_getxc.F:218:72: 218 | tol_rho = tol_rho_scf @@ -66073,22 +66020,19 @@ 50 | double precision tol_rho_scf ! store scf tol_rho before hack | ^ note: 'tol_rho_scf' was declared here -dftg_gridv0b.F:332:22: +dftg_gridv0a.F:147:56: - 294 | & natoms, 1,1,1, - | 2 + 144 | if (.not. rtdb_get(rtdb, 'dft:lcdft', mt_log, 1, lcdft)) + | 2 ...... - 332 | N natoms, curatoms, ncuratoms, 1, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dftg_gridv0b.F:574:14: + 147 | if (.not. rtdb_get(rtdb, 'dft:ipop', mt_int, 1, ipop)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +dftg_gridv0a.F:162:72: - 549 | & 0d0,0,3*ncuratoms, - | 2 -...... - 574 | & curatoms, ncuratoms, 1, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -66107,6 +66051,22 @@ 33 | . iga_dens, force, 0d0, 0, 1, natoms, | 1 Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-1 and scalar) +dftg_gridv0b.F:332:22: + + 294 | & natoms, 1,1,1, + | 2 +...... + 332 | N natoms, curatoms, ncuratoms, 1, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dftg_gridv0b.F:574:14: + + 549 | & 0d0,0,3*ncuratoms, + | 2 +...... + 574 | & curatoms, ncuratoms, 1, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dft_gradients.F:544:52: 143 | if (.not.rtdb_get(rtdb,'dft:cgmin', mt_log, 1, cgmin)) @@ -66165,6 +66125,11 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-4 and scalar) +j_nucder_gen.F:21:55: + + 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) + | 1 +Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) dftg_cdfit.F:31:48: 31 | & iga_dens, force, 0d0, 0, 0d0, @@ -66175,11 +66140,6 @@ 31 | & iga_dens, force, 0d0, 0, 0d0, | 1 Warning: Rank mismatch in argument 'db' at (1) (rank-3 and scalar) -j_nucder_gen.F:21:55: - - 21 | call j_deriv_gen(g_dens, oactive, nactive, hess, 0, 2) - | 1 -Warning: Rank mismatch in argument 'g_rhs' at (1) (rank-2 and scalar) j_nucder_gen.F:38:49: 38 | call j_deriv_gen(g_dens, oactive, nactive, 0d0, g_rhs, 3) @@ -66223,14 +66183,6 @@ 414 | if (.not.rtdb_get(rtdb,'tddft:owstart',mt_int,2,owstart)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_iguess.F:172:64: - - 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) - | 2 -...... - 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_energy.F:163:54: 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) @@ -66247,6 +66199,14 @@ 308 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +tddft_iguess.F:172:64: + + 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) + | 2 +...... + 172 | if(.not.rtdb_get(rtdb,'simpleso:evlso',mt_dbl,2*nbf_ao,evlso)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). tddft_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -66336,6 +66296,9 @@ Compiling tddft_bdtensor.F... Compiling tddft_patch.F... Compiling tddft_civecs_phase.F... +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... tddft_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -66368,12 +66331,8 @@ 1783 | $ 'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling tddft_oscstr.F... -Compiling tddft_checkpoint.F... -Compiling tddft_restart.F... Compiling tddft_s2.F... Compiling tddft_simpleso.F... -Compiling tddft_lanczos.F... tddft_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -66382,9 +66341,13 @@ 94 | call ga_brdcst(Msg_Vec_stat+MSGINT, nov_verify, 2*inntsize, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_lanczos.F... Compiling tddft_lanczos_tda.F... Compiling tddft_dipole.F... -tddft_lanczos.F:144:10: +Compiling tddft_prod_v.F... +Compiling tddft_basis.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -66392,7 +66355,7 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos.F:148:60: +tddft_lanczos_tda.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -66400,9 +66363,7 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_prod_v.F... -Compiling tddft_basis.F... -tddft_lanczos_tda.F:144:10: +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -66410,7 +66371,7 @@ 144 | 1 calc_type_save)) calc_type_save=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_lanczos_tda.F:148:60: +tddft_lanczos.F:148:60: 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) | 2 @@ -66418,15 +66379,6 @@ 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' -tddft_basis.F:105:29: - - 61 | call int_init(rtdb, 1, cd_bas_han) - | 2 -...... - 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -66435,6 +66387,14 @@ 161 | if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tddft_basis.F:105:29: + + 61 | call int_init(rtdb, 1, cd_bas_han) + | 2 +...... + 105 | call int_init(rtdb,2,(/ao_bas_han,cd_bas_han/)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) tddft_analysis.F:1119:20: 1119 | if (lvelok) then @@ -66503,8 +66463,6 @@ Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... Compiling tddft_grad_compute_t.F... -Compiling tddft_grad_r.F... -Compiling tddft_grad_compute_r.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -66529,11 +66487,24 @@ 412 | + solve_thresh)) solve_thresh=1.0d-4 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling tddft_grad_r.F... +Compiling tddft_grad_compute_r.F... Compiling tddft_grad_trans_mo2ao.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... Compiling tddft_grad_epsilon.F... +tddft_grad_trans_mo2ao.F:196:72: + + 196 | ahi(1) = ir + | ^ +Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] +tddft_grad_trans_mo2ao.F:98:19: + + 98 | integer iroot ! the first root to be transformed + | ^ +note: 'iroot' was declared here +Compiling tddft_grad_solve_product.F... tddft_grad_compute_r.F:644:60: 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -66542,6 +66513,7 @@ 644 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_solve_precond.F... tddft_grad_trans_ao2mo.F:199:72: 199 | blo(1) = (ip-1)*nroot+ir @@ -66552,19 +66524,6 @@ 98 | integer iroot ! the first root to be transformed | ^ note: 'iroot' was declared here -Compiling tddft_grad_solve_product.F... -tddft_grad_trans_mo2ao.F:196:72: - - 196 | ahi(1) = ir - | ^ -Warning: 'iroot' may be used uninitialized [-Wmaybe-uninitialized] -tddft_grad_trans_mo2ao.F:98:19: - - 98 | integer iroot ! the first root to be transformed - | ^ -note: 'iroot' was declared here -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -66573,12 +66532,18 @@ 125 | call ga_zero(g_Ax_3d_mo) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tddft_grad_compute_p.F... Compiling tddft_grad_compute_w.F... Compiling tddft_grad_g.F... Compiling tddft_grad_compute_dao.F... Compiling tddft_grad_get_dens.F... Compiling tddft_grad_compute_g.F... Compiling tddft_grad_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_result.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -66587,11 +66552,6 @@ 565 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,5)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tddft_grad_grad_2e.F... -Compiling tddft_grad_make_2pdm.F... -Compiling tddft_grad_print_result.F... -Compiling tddft_grad_print_array.F... -Compiling tddft_grad_compute_energy.F... Compiling tddft_grad_anti_symmetrize.F... Compiling tddft_grad_gxc.F... tddft_grad_compute_g.F:823:42: @@ -66621,6 +66581,7 @@ Compiling tddft_grad_irreg_acc.F... Compiling tddft_grad_fxc_l.F... Compiling tddft_grad_fix_exc.F... +Compiling tddft_grad_store_gradient.F... tddft_grad_irreg_acc.F:149:72: 149 | ld(2) = lenk @@ -66631,13 +66592,10 @@ 63 | integer lenk ! the number of consequetive functions in the | ^ note: 'lenk' was declared here -Compiling tddft_grad_store_gradient.F... Compiling tddft_grad_util_print.F... Compiling tddft_grad_solve_load_x.F... Compiling tddft_grad_solve_save_x.F... Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -66646,6 +66604,8 @@ 121 | call ga_brdcst(1002,itpol,ma_sizeof(MT_INT,1,MT_BYTE),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... Compiling tddft_grad_dvxc.F... Compiling tddft_grad_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft_grad' @@ -66690,7 +66650,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling dft_zora_EPR.F... -Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -66698,6 +66657,7 @@ 284 | call ga_dgop(20166103, ener_scal, 1, '+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling dft_zora_EPR-NMR_tools.F... dft_zora_utils.F:281:32: 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis @@ -66868,6 +66828,9 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... dft_zora_EPR-NMR_tools.F:1572:37: 294 | call ga_get(g_AtNr1,1,1,1,nlist,dbl_mb(k_AtNr),1) @@ -66884,9 +66847,6 @@ 1777 | call ga_put(g_z1,idat,idat,ivec,ivec,val_cmplx,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -66898,9 +66858,6 @@ | ^ note: 'k_zetanuc' declared here Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... zora_getv_so.F:282:72: 282 | g_dens(1)=g_dens0(1) @@ -66921,6 +66878,9 @@ 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +Compiling calc_zora_facs.F... +Compiling get_ints_zora.F... +Compiling zora_recalc.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/zora' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwdft.lock @@ -66992,22 +66952,6 @@ 47 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -pack_ga2buffer.F:133:39: - - 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pack_buffer2ga.F:138:39: - - 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) - | 2 -...... - 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -67018,6 +66962,22 @@ 154 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +pack_buffer2ga.F:138:39: + + 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 138 | call ga_put (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pack_ga2buffer.F:133:39: + + 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) + | 2 +...... + 133 | call ga_get (g_a, 1, n, i, i, dcpl_mb(itmp), n) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling elem_compare.F... Compiling calc_array_partitioning.F... zmat_inv.F:240:72: @@ -67215,6 +67175,22 @@ 363 | call rt_tddft_geom_mask (params, g_dscr1, ig, g_dscr2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). +rt_tddft_restart.F:240:29: + + 237 | call ga_brdcst(100001, it_in, msglen, 0) + | 2 +...... + 240 | call ga_brdcst(100002, tt_in, msglen, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +rt_tddft_restart.F:284:31: + + 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") + | 2 +...... + 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). rt_tddft_movecs_import.F:330:72: 330 | call rt_tddft_movecs_fname (params, rt_movecs_fname) @@ -67274,6 +67250,7 @@ | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_vector_t)/TYPE(rt_vector_t)). Compiling rt_tddft_spatialcap.F... +Compiling rt_tddft_spatial_potential.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -67282,23 +67259,6 @@ 207 | $ g_zPgsint(1), 0d0, g_zPgsmo(1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -rt_tddft_restart.F:240:29: - - 237 | call ga_brdcst(100001, it_in, msglen, 0) - | 2 -...... - 240 | call ga_brdcst(100002, tt_in, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -rt_tddft_restart.F:284:31: - - 101 | call rt_tddft_print_msg (params, tt, "Saved restart file") - | 2 -...... - 284 | call rt_tddft_print_msg (params, tt, "Loaded restart file") - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (TYPE(rt_params_t)/TYPE(rt_params_t)). -Compiling rt_tddft_spatial_potential.F... Compiling rt_tddft_complex_evals.F... rt_tddft_output.F:427:72: @@ -67443,14 +67403,6 @@ 110 | $ mt_dbl,1,tol_zero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -rt_tddft_input_mocap.F:120:61: - - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 -...... - 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_visualization.F:131:59: 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) @@ -67459,6 +67411,14 @@ 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_input_mocap.F:120:61: + + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 +...... + 120 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_print',mt_log,1,lprint)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). rt_tddft_input_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -67831,6 +67791,11 @@ 546 | & g_P,blo,bhi, | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +calc_x2c_1e_scalar_ga.F:688:13: + + 688 | info = ga_cholesky('L', g_m, -1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) calc_x2c_efg_scalar.F:576:29: 221 | if (.not. ga_destroy(g_temp)) call errquit @@ -67839,11 +67804,6 @@ 576 | if (.not. ga_destroy(g_P)) call errquit | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -calc_x2c_1e_scalar_ga.F:688:13: - - 688 | info = ga_cholesky('L', g_m, -1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) calc_x2c_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -67893,7 +67853,6 @@ Compiling max_v_diag.F... Compiling rimp2_parm.F... Compiling rimp2_timers.F... -Compiling pr_corr_map.F... rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -67902,6 +67861,7 @@ 130 | if (.not. rtdb_get(rtdb,'dft:e_conv',mt_dbl,1,threshscf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... rimp2_parm.F:31:20: @@ -67974,9 +67934,6 @@ Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... -Compiling stpr_save.F... -Compiling stpr_setmass.f... -Compiling stpr_stepcor.F... stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -67993,7 +67950,10 @@ 454 | if (.not.rtdb_put(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling stpr_save.F... +Compiling stpr_setmass.f... Compiling stpr_stepper.f... +Compiling stpr_stepcor.F... Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... Compiling stpr_uprcase.f... @@ -68432,15 +68392,6 @@ 3287 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling mepgs_input.F... -mepgs_input.F:57:58: - - 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) - | 2 -...... - 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mepgs_drv.F:2299:72: 2299 | work(i3+1,k) = mass*xx @@ -68481,6 +68432,7 @@ 3087 | double precision check,dfn,dx,fn,itlamb,lambda,lower,upper | ^ note: 'lower' was declared here +Compiling mepgs_input.F... mepgs_drv.F:2916:10: 2916 | if (abs(gc(lowest)).lt.1.d-10) then @@ -68491,6 +68443,14 @@ 2804 | integer iact, lowest | ^ note: 'lowest' was declared here +mepgs_input.F:57:58: + + 38 | if (.not. rtdb_put(rtdb,'mepgs:evib',mt_dbl,1,evib)) + | 2 +...... + 57 | if (.not. rtdb_put(rtdb,'mepgs:nircopt',mt_int,1,nircopt)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/optim/mepgs' mepgs_drv.F:54:72: @@ -68839,7 +68799,6 @@ Compiling ccsd_itm.F... Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... -Compiling ccsd_pampt2.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -68856,9 +68815,9 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... Compiling ccsd_idx1.F... -Compiling ccsd_idx2.F... aoccsd2.F:319:11: 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) @@ -68867,6 +68826,7 @@ 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ccsd_idx2.F... Compiling ccsd_idx34.F... ccsd_t2pm.F:436:38: @@ -69078,8 +69038,6 @@ Compiling cputime.F... Compiling rddcom.F... Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -69144,6 +69102,8 @@ 154 | $ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0, RTDB_ERR) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling ccsd_graddrv.F... +Compiling ccsd_zvecs.F... Compiling ccsd_pzamp.F... Compiling ccsd_zsig1.F... Compiling ccsd_zsig2.F... @@ -69187,6 +69147,7 @@ Compiling vib_transp.F... Compiling vib_vib.F... Compiling vib_wmatrix.F... +Compiling vib_wrtfreq.F... vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -69195,14 +69156,12 @@ 95 | & (rtdb,'vib:remass:count',mt_int,1,num_new_masses)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling vib_wrtfreq.F... Compiling vib_zmatin.F... Compiling vib_intense.F... Compiling vib_istep.F... Compiling vib_thermo.F... Compiling vib_phonon.F... Compiling vib_zone_input.F... -Compiling vib_input.F... vib_wrtfreq.F:199:50: 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) @@ -69211,6 +69170,7 @@ 199 | if(.not. rtdb_put(rtdb,'vib:zpe',MT_DBL,1,ezero)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling vib_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vib' vib_istep.F:252:33: @@ -69220,14 +69180,6 @@ 252 | & mt_log,1,overwrite_files)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -vib_input.F:70:51: - - 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) - | 2 -...... - 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_zone_input.F:138:26: 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) @@ -69236,6 +69188,14 @@ 138 | > dbl_mb(kvs(1)))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +vib_input.F:70:51: + + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 +...... + 70 | & 'vib:animate:step_size',mt_dbl,1,animate_step)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -69361,6 +69321,14 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling mcscf_debug.F... Compiling mcscf_input.F... +mcscf_fock.F:576:40: + + 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) + | 2 + 575 | do p = 1, nclosed + 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Making all in detci make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/mcscf/detci' mcscf_input.F:75:59: @@ -69371,14 +69339,6 @@ 75 | if (.not. rtdb_put(rtdb, 'mcscf:maxiter', mt_int, 1, maxiter)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -mcscf_fock.F:576:40: - - 574 | $ nclosed+1,nclosed+nact,nclosed+1,nclosed+nact, dm1, nact) - | 2 - 575 | do p = 1, nclosed - 576 | call ga_put(g_gfock,p,p,p,p,2.0d0,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -69533,7 +69493,6 @@ Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... -Compiling pre_dihimp.F... pre_charge.F:190:51: 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) @@ -69542,6 +69501,7 @@ 190 | if(.not.rtdb_put(irtdb,'esp:newgrd',mt_int,1,newgrd)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... Compiling pre_disres.F... @@ -69589,13 +69549,16 @@ Compiling pre_imp.F... Compiling pre_input.F... Compiling pre_links.F... -Compiling pre_master.F... pre_links.F:251:9: 251 | if(pre_protein(cseq(1,i))) goto 14 | 1 Warning: Missing actual argument for argument '_formal_15' at (1) +Compiling pre_master.F... Compiling pre_merge.F... +Compiling pre_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -69646,9 +69609,6 @@ 1902 | if(.not.rtdb_put(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -69672,7 +69632,6 @@ Compiling pre_mknoe.F... Compiling pre_mkrst.F... Compiling pre_mkseq.F... -Compiling pre_mksgm.F... pre_ffield.F:264:9: 264 | if(icomb.ne.jcomb) then @@ -69683,6 +69642,7 @@ 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb | ^ note: 'jcomb' was declared here +Compiling pre_mksgm.F... Compiling pre_mktop.F... Compiling pre_modify.F... Compiling pre_multip.F... @@ -69711,7 +69671,6 @@ Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -69752,13 +69711,14 @@ 108 | if(.not.rtdb_get(irtdb,'prep:rogrid',mt_int,2*nrgrid,rogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling pre_rtdbsq.F... Compiling pre_select.F... -Compiling pre_seqsiz.F... pre_select.F:45:40: 45 | call atom_selection(csa,isegm,nsa,card,int_mb(i_list)) | 1 Warning: Character length of actual argument shorter than of dummy argument 'target' (80/255) at (1) +Compiling pre_seqsiz.F... Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... Compiling pre_sgmnum.F... @@ -69918,8 +69878,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling xc_d2expl.F... -Compiling hess_anal.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +Compiling hess_anal.F... Compiling hess_init.F... Compiling hess_energyinit.F... Compiling hess_check.F... @@ -69982,9 +69942,10 @@ Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... Compiling shell_fock_build_cam.F... -Compiling hess_cphf.F... Compiling hess_pxfy.F... +Compiling hess_cphf.F... Compiling hess_sxsy.F... +Compiling sx_dra.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -70001,8 +69962,6 @@ 1329 | call ycopy(nfock*idim, 0d0, 0,f_ij(1,1,j), 1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling sx_dra.F... -Compiling hess_wrt.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -70011,6 +69970,7 @@ 105 | call nga_copy_patch('N', g_temp, lob, hib, g_sx, loa, hia) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_wrt.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70098,7 +70058,6 @@ Compiling selci_renorm.f... Compiling selci_sread.f... Compiling selci_swrite.f... -Compiling pkcon.F... tqlrat.f:145:72: 145 | h = g * p / r @@ -70119,18 +70078,20 @@ 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag | ^ note: 'c' was declared here +Compiling pkcon.F... Compiling wthcon.f... Compiling wtconf.f... Compiling vadd.f... Compiling idmin.f... -Compiling isum.f... Compiling rd1.F... +Compiling isum.f... Compiling fcidim.F... Compiling axb.f... Compiling axbt.f... Compiling gettim.f... Compiling cputm.c... Compiling minit.F... +Compiling mxmb.f... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -70189,7 +70150,6 @@ 105 | call selci_ulab8(buffer(n2eabf+1),ibuf,4*num) | 1 Warning: Type mismatch in argument 'u' at (1); passed INTEGER(8) to LOGICAL(1) -Compiling mxmb.f... Compiling selci_check.f... Compiling davids.F... Compiling sigma.F... @@ -70198,6 +70158,7 @@ Compiling initci.F... Compiling rdhead.F... Compiling load.F... +Compiling loada.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -70216,7 +70177,6 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) -Compiling loada.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -70289,7 +70249,6 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -Compiling slect.F... selci_select.F:45:24: 43 | call ga_brdcst(81,nconmx,mitob(1),0) @@ -70370,6 +70329,7 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling slect.F... Compiling tester.F... Compiling mkdele.F... Compiling mkvc.F... @@ -70783,22 +70743,21 @@ 255 | call ecce_print1('EFG asymmetry',MT_DBL,eta,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -prop_input.F:886:43: +hnd_elfmap.F:140:35: - 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) - | 2 + 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) + | 2 ...... - 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) - | 1 + 140 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -prop_input.F:419:26: +hnd_elfmap.F:275:44: - 419 | if (inp_f(iso)) then - | 1 -...... - 876 | if(.not.inp_f(f3(i))) exit - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 274 | call ecce_print1('EField components',MT_DBL,elf,3) + | 2 + 275 | call ecce_print1('EField',MT_DBL,elfld,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -70807,21 +70766,22 @@ 214 | call ecce_print1('spin-dipole eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_elfmap.F:140:35: +prop_input.F:886:43: - 57 | if(.not.rtdb_get(rtdb,'bqforceprint',mt_log,1,bqprint)) - | 2 + 868 | if(.not.rtdb_put(rtdb,tag,mt_log,1,.true.)) + | 2 ...... - 140 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 + 886 | if(.not.rtdb_put(rtdb,tag,mt_dbl,1,f3)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_elfmap.F:275:44: +prop_input.F:419:26: - 274 | call ecce_print1('EField components',MT_DBL,elf,3) - | 2 - 275 | call ecce_print1('EField',MT_DBL,elfld,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 419 | if (inp_f(iso)) then + | 1 +...... + 876 | if(.not.inp_f(f3(i))) exit + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -70909,6 +70869,7 @@ Compiling hnd_prop_dens_make.F... Compiling hnd_property.F... Compiling giaofock.F... +Compiling hnd_giaox.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -70925,17 +70886,6 @@ 188 | & .false.)) call errquit('hnd_property:rtdbput failed',2, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling hnd_giaox.F... -whypfile.F:302:72: - - 302 | open (lfn, file=fname_hyp, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here wshldfile.F:296:72: 296 | open (lfn, file=fname_shield, status='unknown') @@ -70956,7 +70906,16 @@ 85 | integer lfn | ^ note: 'lfn' was declared here -Compiling hnd_hyperfine_zora.F... +whypfile.F:302:72: + + 302 | open (lfn, file=fname_hyp, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +whypfile.F:82:17: + + 82 | integer lfn + | ^ +note: 'lfn' was declared here hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -70973,7 +70932,9 @@ 832 | call ecce_print1('shielding eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hnd_hyperfine_zora.F... Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -70984,12 +70945,10 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -Compiling hnd_giaox_zora.F... Compiling int_giao_1ega.F... Compiling giao_aotomo.F... Compiling hnd_diag.F... Compiling hnd_spinspin.F... -Compiling hnd_sdfc.F... int_giao_1ega.F:155:10: 155 | if (type.lt.9) then @@ -71000,6 +70959,7 @@ 42 | integer type | ^ note: 'type' declared here +Compiling hnd_sdfc.F... int_giao_1ega.F:171:72: 171 | max1e = max1e*nblocks @@ -71075,6 +71035,10 @@ | ^ note: 'ntot' was declared here Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +Compiling aoresponse.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -71099,11 +71063,16 @@ 591 | call ecce_print1('hyperfine eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... Compiling aoresponse_beta.F... +Compiling aor_write_roadata.F... +aoresponse_driver.F:215:21: + + 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 +...... + 215 | & mt_dbl, 1,gamwidth)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -71114,6 +71083,14 @@ 388 | & cam_alpha1,cam_beta1,factor_cam | ^ note: 'factor_cam' was declared here +aoresponse_driver.F:942:26: + + 704 | if (.not.ga_destroy(g_temp)) call + | 2 +...... + 942 | if (.not.ga_destroy(g_vectors)) call + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) giaofock.F:478:72: 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb @@ -71124,23 +71101,6 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here -aoresponse_driver.F:215:21: - - 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 -...... - 215 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoresponse_driver.F:942:26: - - 704 | if (.not.ga_destroy(g_temp)) call - | 2 -...... - 942 | if (.not.ga_destroy(g_vectors)) call - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling aor_write_roadata.F... aoresponse_driver_new.F:256:21: 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -71149,7 +71109,6 @@ 256 | & mt_dbl, 1,gamwidth)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling aoresponse_beta2.F... aoresponse.F:636:58: 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call @@ -71158,6 +71117,7 @@ 636 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling aoresponse_beta2.F... aoresponse_beta.F:568:58: 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -71185,6 +71145,17 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). Compiling aor_r1_tensor_giao.F... +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array + | ^ +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: + + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here +Compiling aor_r1_beta.F... hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -71233,17 +71204,9 @@ 1141 | call ecce_print1('g-shifts eigenvalues',MT_DBL,eig,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -aor_r1_tensor.F:391:72: - - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: - - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling aor_r1_beta.F... +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -71274,9 +71237,6 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... giao_b1_movecs.F:355:26: 217 | & mt_int, 1,ndata)) call @@ -71298,8 +71258,6 @@ Compiling aor_get_fiaoints.F... Compiling aor_get_giaoints.F... Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... aor_get_giaoints.F:269:61: 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -71308,6 +71266,7 @@ 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling get_alfaorbeta_reim.F... aoresponse_giao_rhs.F:294:64: 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -71316,6 +71275,7 @@ 294 | if(.not. rtdb_put(rtdb,'fock_xc:calc_type', MT_INT, 1, 2)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling CalcPerturbedTDPmat1.F... Compiling CalcPerturbedTDPmat1_opt.F... Compiling localization_driver.F... Compiling ibo_localization.F... @@ -71338,6 +71298,8 @@ Compiling pm_localization.F... Compiling hnd_vec_write.F... Compiling giao_b1_movecs_tools.F... +Compiling aor_r1_beta_anl_tools.F... +Compiling task_raman.F... get_alfaorbeta_reim.F:405:72: 405 | ahi(3) = ind1 @@ -71358,8 +71320,15 @@ 367 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... +Compiling raman_input.F... +raman_input.F:93:58: + + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) + | 2 +...... + 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -71380,16 +71349,17 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here -Compiling raman_input.F... -raman_input.F:93:58: +Compiling raman.F... +Compiling waimfile.F... +Compiling hnd_eldmap_grid.F... +giao_b1_movecs_tools.F:78:60: - 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) - | 2 + 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) + | 1 ...... - 93 | if (.not.rtdb_put(rtdb,'raman:hyperraman',mt_log,1,hyperraman)) - | 1 + 758 | $ calc_type_save)) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling raman.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -71420,16 +71390,15 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here -Compiling waimfile.F... -giao_b1_movecs_tools.F:78:60: +Compiling prop_moldenfile.F... +hnd_eldmap_grid.F:111:35: - 78 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .false.)) - | 1 + 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 ...... - 758 | $ calc_type_save)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling hnd_eldmap_grid.F... + 111 | > 3*nprp,dbl_mb(i_prp_c))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). waimfile.F:618:61: 335 | if (.not. rtdb_get(rtdb, 'prop:nowfx',mt_log, 1, nowfx)) @@ -71438,15 +71407,6 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -hnd_eldmap_grid.F:111:35: - - 94 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 111 | > 3*nprp,dbl_mb(i_prp_c))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling prop_moldenfile.F... Compiling prop_grid.F... task_raman.F:525:51: @@ -71481,6 +71441,14 @@ 1164 | call ga_brdcst(msg_frq,dbl_mb(k_scr), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +prop_grid.F:38:55: + + 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then + | 2 +...... + 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -71501,14 +71469,6 @@ 5075 | & val_ov_1e,val_ov_eSji | ^ Warning: 'val_ov_1e' is used uninitialized [-Wuninitialized] -prop_grid.F:38:55: - - 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then - | 2 -...... - 38 | if(.not.rtdb_get(rtdb,'prop:grid:ngrid',MT_INT,3,ngrid)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hnd_gshift_zora.F:2125:72: 2125 | & natoms,oskel) @@ -71650,14 +71610,6 @@ 197 | $ int_mb(k_efciat))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -cosmo_charges.F:102:55: - - 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - | 2 -...... - 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_coschg.F:619:43: 611 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -71706,6 +71658,14 @@ 1295 | if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cosmo_charges.F:102:55: + + 83 | if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) + | 2 +...... + 102 | if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -73721,6 +73681,13 @@ 63 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:58:25: + + 57 | call iread(4,version,1) + | 2 + 58 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:53:25: 52 | call iread(4,version,1) @@ -73728,6 +73695,14 @@ 53 | call iread(4,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_check_header.F:80:52: + + 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) + | 2 +...... + 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_header.F:56:25: 52 | call iread(4,version,1) @@ -73784,21 +73759,6 @@ 141 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:58:25: - - 57 | call iread(4,version,1) - | 2 - 58 | call iread(4,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_check_header.F:80:52: - - 70 | call Parallel_Brdcst_ivalues(MASTER,msglen,n) - | 2 -...... - 80 | call Parallel_Brdcst_ivalues(MASTER,msglen,nfft) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psi_get_ne.F:53:22: 52 | call iread(4,version,1) @@ -74084,6 +74044,22 @@ Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... +c_balance.F:457:24: + + 390 | > A(indx), + | 2 +...... + 457 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +c_balance.F:475:24: + + 408 | > A(indx), + | 2 +...... + 475 | > A(indx), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lattice.f:1160:19: 1029 | call ycopy(9,unitg,1,ub,1) @@ -74124,22 +74100,6 @@ 1710 | call ycopy(n2ft3d,0.0d0,0,r,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_balance.F:457:24: - - 390 | > A(indx), - | 2 -...... - 457 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -c_balance.F:475:24: - - 408 | > A(indx), - | 2 -...... - 475 | > A(indx), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). balance.F:483:24: 416 | > A(indx), @@ -74490,11 +74450,11 @@ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.a shake_chain.o shake_chain2.o shake_chain3.o shake_bonddiff.o shake_analysis.o molecular.o pspw_molecule.o pspw_atom.o pspw_bond.o +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.a /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.a make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.a center.o ion_FixIon.o incell1.o incell2.o incell3.o unfold.o xyz.o ion.o katm_list.o fcoord.o seperate_molpsp.o seperate_pointcharge.o ion_scaling_atoms.o @@ -74542,20 +74502,38 @@ 62 | int lmax_out,locp_out; | ^~~~~~~~ Compiling grids.c... -cpi_parse.c: In function 'cpi_parse_': -cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 99 | int argc,value; - | ^~~~ +In file included from pspsolve.c:19: +rpspsolve.c: In function 'rpspsolve_': +qmmm_parse.c: In function 'qmmm_parse_': carter_parse.c: In function 'carter_parse_': carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ +qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 93 | int argc; + | ^~~~ +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ +rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] + 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); + | ^~~~~~~~ +rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ +rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] + 66 | int i, j, k, l, p, Nlinear, Nvalence; + | ^ carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ +cpi_parse.c: In function 'cpi_parse_': carter_parse.c:87:14: warning: unused variable 'n' [-Wunused-variable] 87 | int n[10]; | ^ @@ -74568,7 +74546,6 @@ carter_parse.c:85:24: warning: variable 'lmaxp' set but not used [-Wunused-but-set-variable] 85 | int lmax,locp,lmaxp; | ^~~~~ -teter_parse.c: In function 'teter_parse_': carter_parse.c:83:22: warning: unused variable 'rmax' [-Wunused-variable] 83 | double drl=0.0,rmax; | ^~~~ @@ -74584,19 +74561,12 @@ carter_parse.c:80:56: warning: unused variable 'sc_drho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ +cpi_parse.c:99:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 99 | int argc,value; + | ^~~~ carter_parse.c:80:46: warning: unused variable 'sc_rhol' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~~ -qmmm_parse.c: In function 'qmmm_parse_': -teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 101 | int argc; - | ^~~~ -qmmm_parse.c:93:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] - 93 | int argc; - | ^~~~ -qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] - 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; - | ^~~~~~~ carter_parse.c:80:37: warning: unused variable 'sc_rho' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~~~ @@ -74609,9 +74579,6 @@ carter_parse.c:80:19: warning: unused variable 'rl' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ -teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] - 90 | double r0,xx; - | ^~ carter_parse.c:77:18: warning: unused variable 'l' [-Wunused-variable] 77 | int i,k,l,p,p1; | ^ @@ -74621,20 +74588,13 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -In file included from pspsolve.c:19: -rpspsolve.c: In function 'rpspsolve_': -rpspsolve.c:84:9: warning: unused variable 'soutfile' [-Wunused-variable] - 84 | char *soutfile = (char *) malloc (m0 + m2 + 9); - | ^~~~~~~~ -rpspsolve.c:66:16: warning: unused variable 'l' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:10: warning: unused variable 'j' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ -rpspsolve.c:66:7: warning: unused variable 'i' [-Wunused-variable] - 66 | int i, j, k, l, p, Nlinear, Nvalence; - | ^ +teter_parse.c: In function 'teter_parse_': +teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] + 101 | int argc; + | ^~~~ +teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] + 90 | double r0,xx; + | ^~ get_word.c: In function 'get_line': get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] 33 | if (c=='\n') @@ -74656,7 +74616,6 @@ | | double * | long unsigned int Compiling atom.c... -Compiling schrodin.c... atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; @@ -74669,13 +74628,13 @@ atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] 640 | int i, st; | ^~ +Compiling schrodin.c... Compiling pauli.c... Compiling dirac.c... pauli.c: In function 'R_Pauli_Fixed_E': pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] 365 | node, | ^~~~ -Compiling zora.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, @@ -74697,20 +74656,22 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +Compiling zora.c... +Compiling dft.c... zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ +Compiling hartree.c... zora.c: In function 'R_ZORA_Fixed_E': zora.c:321:33: warning: unused variable 'L0' [-Wunused-variable] 321 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ -Compiling dft.c... -Compiling hartree.c... dft.c: In function 'R_Screening_Cut': dft.c:140:13: warning: variable 'n0' set but not used [-Wunused-but-set-variable] 140 | int k,NN,n0,n1=0; | ^~ +Compiling dirac_exchange.c... dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] 162 | m = (v1-v0)/(r1-r0); | ~~~^~~~ @@ -74723,9 +74684,7 @@ dft.c:141:21: note: 'v0' was declared here 141 | double r0,r1=0.0,v0,v1=0.0,m,b; | ^~ -Compiling dirac_exchange.c... Compiling perdew_wang.c... -Compiling perdew_zunger.c... perdew_wang.c: In function 'R_Perdew_Wang': perdew_wang.c:46:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 46 | double sevensixth; @@ -74733,6 +74692,7 @@ perdew_wang.c:45:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 45 | double onesixth; | ^~~~~~~~ +Compiling perdew_zunger.c... perdew_zunger.c: In function 'R_Perdew_Zunger': perdew_zunger.c:56:12: warning: variable 'two_to_onethird' set but not used [-Wunused-but-set-variable] 56 | double two_to_onethird; @@ -74756,11 +74716,11 @@ 85 | double onesixth,onethird,fourthird,twothird; | ^~~~~~~~~ Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... pbe_exchange.c: In function 'R_PBE96_Exchange': pbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] 41 | double onethird,fourthird,twothird; | ^~~~~~~~ +Compiling revpbe_exchange.c... Compiling revpbe_correlation.c... pbe_correlation.c: In function 'R_PBE96_Correlation': pbe_correlation.c:50:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] @@ -74769,6 +74729,10 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ +revpbe_exchange.c: In function 'R_revPBE_Exchange': +revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 41 | double onethird,fourthird,twothird; + | ^~~~~~~~ revpbe_correlation.c: In function 'R_revPBE_Correlation': revpbe_correlation.c:52:12: warning: variable 'sevensixth' set but not used [-Wunused-but-set-variable] 52 | double sevensixth; @@ -74776,10 +74740,6 @@ revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 51 | double onesixth; | ^~~~~~~~ -revpbe_exchange.c: In function 'R_revPBE_Exchange': -revpbe_exchange.c:41:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 41 | double onethird,fourthird,twothird; - | ^~~~~~~~ schrodin.c: In function 'R_Schrodinger': schrodin.c:249:5: warning: 'de' may be used uninitialized [-Wmaybe-uninitialized] 249 | printf("R_Schrodinger: More than %d iterations, Eig=%le, de=%le\n",Max_Iterations,E,de); @@ -74788,7 +74748,6 @@ 46 | double E, de, | ^~ Compiling becke_exchange.c... -Compiling lyp_correlation.c... becke_exchange.c: In function 'R_Becke_Exchange': becke_exchange.c:61:13: warning: variable 'G2dr' set but not used [-Wunused-but-set-variable] 61 | double *G2dr; @@ -74823,6 +74782,7 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +Compiling lyp_correlation.c... lyp_correlation.c: In function 'R_LYP_Correlation': lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] 37 | double norm; @@ -74838,11 +74798,12 @@ | ^~~~~ Compiling xpansion.c... Compiling gaussj.c... +pspsolve.c: In function 'pspsolve_': +pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] + 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; + | ^~~~~~~~~~ Compiling vanderbilt.c... -vanderbilt.c: In function 'solve_Vanderbilt': -vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] - 209 | double al,amesh,Zion; - | ^~~~~ +Compiling xpansion2.c... gaussj.c: In function 'gaussj': gaussj.c:62:12: warning: 'icol' may be used uninitialized [-Wmaybe-uninitialized] 62 | if (irow != icol) @@ -74856,7 +74817,10 @@ gaussj.c:27:14: note: 'irow' was declared here 27 | int icol,irow; | ^~~~ -Compiling xpansion2.c... +vanderbilt.c: In function 'solve_Vanderbilt': +vanderbilt.c:209:20: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] + 209 | double al,amesh,Zion; + | ^~~~~ Compiling psp1d.c... xpansion2.c: In function 'dp_xpansion2': xpansion2.c:61:30: warning: variable 'r11' set but not used [-Wunused-but-set-variable] @@ -74874,12 +74838,7 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -pspsolve.c: In function 'pspsolve_': -pspsolve.c:77:42: warning: 'psil_extra' may be used uninitialized [-Wmaybe-uninitialized] - 77 | double *rl, *rhol, **psil_ae,**psil, **psil_extra, **pspl; - | ^~~~~~~~~~ Compiling generate_rho_semicore.c... -Compiling debug.c... hamann.c: In function 'solve_Hamann': hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] 455 | R_Screening_Cut(Vc); @@ -74887,13 +74846,14 @@ hamann.c:209:23: note: 'w1l_prime' was declared here 209 | double *w1l,*w1l_prime, | ^~~~~~~~~ +Compiling debug.c... Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.c... rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ -Compiling rtroullier.c... -Compiling rpsp.c... rtroullier.c: In function 'solve_RelTroullier': rtroullier.c:173:14: warning: variable 'amesh' set but not used [-Wunused-but-set-variable] 173 | double al, amesh, rmax, Zion; @@ -75048,6 +75008,7 @@ paw_atom_driver.c:86:30: warning: unused variable 'tmp2' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~~ +paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:86:24: warning: unused variable 'tmp' [-Wunused-variable] 86 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~~ @@ -75057,10 +75018,6 @@ paw_atom_driver.c:85:27: warning: unused variable 'psp' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ -paw_scattering.c: In function 'paw_solve_paw_scattering': -paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 110 | int Ngrid; - | ^~~~~ paw_atom_driver.c:85:22: warning: unused variable 'psi' [-Wunused-variable] 85 | double *rgrid,*psi,*psp; | ^~~ @@ -75070,6 +75027,9 @@ paw_atom_driver.c:84:20: warning: unused variable 'nrl' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~ +paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 316 | double *rgrid; + | ^~~~~ paw_atom_driver.c:84:14: warning: unused variable 'Ngrid' [-Wunused-variable] 84 | int Ngrid,nrl; | ^~~~~ @@ -75097,13 +75057,9 @@ paw_atom_driver.c:79:20: warning: unused variable 'zion' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~ -paw_atom.c: In function 'paw_init_paw_atom': paw_atom_driver.c:79:14: warning: unused variable 'zatom' [-Wunused-variable] 79 | double zatom,zion; /* local psp parameters */ | ^~~~~ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | double *rgrid; - | ^~~~~ paw_atom_driver.c:76:14: warning: variable 'rlocal_out' set but not used [-Wunused-but-set-variable] 76 | double rlocal_out; | ^~~~~~~~~~ @@ -75113,40 +75069,44 @@ paw_atom_driver.c:75:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 75 | int lmax_out,locp_out; | ^~~~~~~~ -paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': -paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] - 356 | node, - | ^~~~ +paw_scattering.c: In function 'paw_solve_paw_scattering': +paw_scattering.c:110:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 110 | int Ngrid; + | ^~~~~ paw_basis.c: In function 'paw_init_paw_basis': paw_basis.c:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] 116 | double *rgrid; | ^~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ +paw_pauli.c: In function 'paw_R_Pauli_Fixed_E': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_basis.c: In function 'paw_generate_projectors_vanderbilt': paw_basis.c:645:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 645 | double max_phi; | ^~~~~~~ +paw_orbitals.c: In function 'paw_solve_scattering_orbitals': +paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 453 | double *rgrid; + | ^~~~~ paw_basis.c: In function 'paw_generate_projectors_blochl': -paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ -paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] - 649 | fclose(fp); - | ^~~~~~~~~~ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -paw_potential.c:647:9: note: call to 'fclose' here - 647 | fclose(fp); - | ^~~~~~~~~~ paw_basis.c: In function 'paw_scattering_test': paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': +paw_potential.c:649:9: warning: pointer 'fp' used after 'fclose' [-Wuse-after-free] + 649 | fclose(fp); + | ^~~~~~~~~~ +paw_potential.c:647:9: note: call to 'fclose' here + 647 | fclose(fp); + | ^~~~~~~~~~ Compiling paw_core.c... Compiling paw_comp_charge.c... Compiling paw_ion.c... @@ -75249,7 +75209,6 @@ Compiling pair_dist.F... Compiling pair_dist2.F... Compiling pair_distab.F... -Compiling auto_corr.F... cpmd_properties.F:163:36: 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) @@ -75258,6 +75217,7 @@ 163 | > mt_dbl,9,unita)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling auto_corr.F... Compiling generate_unfolded_xyz.F... pair_distab.F:61:43: @@ -75269,8 +75229,8 @@ Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... -Compiling v_psi_filefind.F... Compiling psi_filefind.F... +Compiling v_psi_filefind.F... Compiling getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... @@ -75280,9 +75240,10 @@ Compiling cellgeometry.F... Compiling cpsi_data.F... Compiling psi_data.F... -Compiling butter.F... Compiling print_elapsed_time.F... +Compiling butter.F... Compiling log_integrate.F... +Compiling nwpw_parse.F... cpsi_data.F:529:36: 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) @@ -75291,10 +75252,11 @@ 529 | call ycopy(nbrill*neall*nsize,0.0d0,0,dbl_mb(indx1),1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling nwpw_parse.F... Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... +Compiling nwpw_kbpp_ray.F... +Compiling nwpw_talker.c... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -75303,11 +75265,29 @@ 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_kbpp_ray.F... -Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... +nwpw_talker.c: In function 'nwpw_talker_': +nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] + 62 | int sock = 0, valread; + | ^~~~~~~ +nwpw_talker.c: In function 'nwpw_listener_': +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +nwpw_emachine.c: In function 'nwpw_gencode': +nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~~ +nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] + 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; + | ^~~~ +nwpw_emachine.c: In function 'nwpw_emachine': +Compiling btdb.F... +nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] + 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; + | ^~~~ nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -75332,31 +75312,11 @@ 143 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,started)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -nwpw_talker.c: In function 'nwpw_talker_': -nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] - 62 | int sock = 0, valread; - | ^~~~~~~ -nwpw_talker.c: In function 'nwpw_listener_': -nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] - 250 | int sock = 0, valread; - | ^~~~~~~ -Compiling btdb.F... -nwpw_emachine.c: In function 'nwpw_gencode': -nwpw_emachine.c:188:40: warning: unused variable 'tmpss' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~~ -nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] - 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; - | ^~~~ -Compiling beom.F... -nwpw_emachine.c: In function 'nwpw_emachine': -nwpw_emachine.c:482:30: warning: unused variable 'arg4' [-Wunused-variable] - 482 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; - | ^~~~ nwpw_emachine.c: In function 'nwpw_fmachine': nwpw_emachine.c:673:30: warning: unused variable 'arg4' [-Wunused-variable] 673 | Integer op,arg1,arg2,arg3,arg4,ln1,ln2; | ^~~~ +Compiling beom.F... nwpw_emachine.c: In function 'nwpw_emachine_parse_': nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; @@ -75422,14 +75382,6 @@ 344 | call dcfftf(nx,tmp,tmp(tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_born.F:156:60: - - 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) - | 2 -...... - 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -75438,6 +75390,14 @@ 65 | > nion,dbl_mb(qcdft(1)))) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +nwpw_born.F:156:60: + + 148 | if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) + | 2 +...... + 156 | if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -77263,6 +77223,7 @@ 3035 | subroutine nwpwxc_split(str,delims,before,sep) | 1 Warning: Interface mismatch in global procedure 'nwpwxc_split' at (1): INTENT mismatch in argument 'sep' +Compiling nwpwxc_c_spbe.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -77343,7 +77304,6 @@ 2483 | if (np.gt.1) call GA_DGOP(9+MSGDBL,sigma,9,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling nwpwxc_c_spbe.F... Compiling nwpwxc_x_ssbD_1.F... nwpwxc_vdw3b.F:1337:6: @@ -77354,6 +77314,7 @@ Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... nwpwxcP_xc_b97.c:642:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] 642 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -77366,7 +77327,6 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ -Compiling nwpwxc_x_b86b.F... Compiling nwpwxc_x_scan.F... Compiling nwpwxc_c_scan.F... ./build_dftd3a.sh @@ -78671,8 +78631,6 @@ | ^ note: 'xfdn' declared here Compiling bnl2007_x.F... -Compiling hsepbe.F... -Compiling beef_gga.f... v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -78713,6 +78671,8 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling hsepbe.F... +Compiling beef_gga.f... Compiling pw92c.f... Compiling vs98.f... Compiling tpss03.f... @@ -79726,11 +79686,6 @@ 1120 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here -paw.F:3420:23: - - 3420 | real*8 wij,taunt - | ^ -Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:2033:72: 2033 | > dbl_mb(xtmp(1)),fion(1,ii)) @@ -79761,6 +79716,11 @@ 1921 | integer exi(2),vtmp(2),xtmp(2),G(3) | ^ note: 'g[2]' was declared here +paw.F:3420:23: + + 3420 | real*8 wij,taunt + | ^ +Warning: 'taunt' may be used uninitialized [-Wmaybe-uninitialized] psp.F:3537:72: 3537 | > dbl_mb(sum(1))) @@ -79824,20 +79784,20 @@ 79 | call ycopy(max_list*max_list,B,1,A,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -pspw_lmbfgs.F:91:36: +pspw_lmbfgs2.F:83:32: - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 + 59 | call yscal(ngras,(-1.0d0),g,1) + | 2 ...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 + 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:93:40: +pspw_lmbfgs2.F:85:40: - 30 | call pspw_Grsm_list_store(2*m-1,g) + 26 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs3.F:80:40: @@ -79848,21 +79808,29 @@ 80 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:111:25: +pspw_lmbfgs2.F:97:25: - 99 | > dbl_mb(ss(1)), + 91 | > dbl_mb(ss(1)), | 2 ...... - 111 | > s, + 97 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: +pspw_lmbfgs.F:91:36: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_lmbfgs2.F:102:35: + + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 +...... + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). pspw_lmbfgs3.F:93:25: @@ -79872,53 +79840,45 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:55: +pspw_lmbfgs2.F:102:51: - 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:83:32: - - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 -...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:85:40: +pspw_lmbfgs.F:93:40: - 26 | call pspw_Grsm_list_store(2*m-1,g) + 30 | call pspw_Grsm_list_store(2*m-1,g) | 2 ...... - 85 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) + 93 | call pspw_Grsm_list_store(2*m-1,dbl_mb(yy(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:97:25: +pspw_lmbfgs.F:111:25: - 91 | > dbl_mb(ss(1)), + 99 | > dbl_mb(ss(1)), | 2 ...... - 97 | > s, + 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs2.F:102:35: +pspw_lmbfgs.F:116:39: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs2.F:102:51: +pspw_lmbfgs.F:116:55: - 82 | call yaxpy(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) - | 2 + 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) + | 2 ...... - 102 | call yaxpy(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) - | 1 + 116 | call DAXPY_OMP(ngras,(-alpha(m)),dbl_mb(yy(1)),1,s,1) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). pspw_rmmdiis.F:144:41: @@ -80062,29 +80022,6 @@ 238 | > mt_dbl,1,rlocal)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -kbppv3-stress.F:100:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -kbppv3-stress.F:104:27: - - 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 -...... - 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3-stress.F:322:23: - - 321 | call iwrite(2,version,1) - | 2 - 322 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) hghppv1.F:121:27: 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -80093,6 +80030,14 @@ 121 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +kbppv3-stress.F:100:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 99 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 100 | call BRDCST(9+MSGINT,lmax0,mitob(msglen),MASTER) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). hghppv1.F:359:23: 357 | call iwrite(2,psp_type,1) @@ -80133,6 +80078,21 @@ 382 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3-stress.F:104:27: + + 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 +...... + 104 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3-stress.F:322:23: + + 321 | call iwrite(2,version,1) + | 2 + 322 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) psp_formatter.F:78:33: 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -80157,14 +80117,6 @@ 79 | > mt_dbl,1,rlocal) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_stress_formatter.F:108:58: - - 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -80173,6 +80125,14 @@ 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress_formatter.F:108:58: + + 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 108 | value = value.and.btdb_get(rtdb,rtdb_ngrid,mt_int,3,ngrid) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:426:23: 424 | call iwrite(2,psp_type,1) @@ -80181,6 +80141,14 @@ 426 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:110:48: + + 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:430:23: 427 | call dwrite(2,unita,9) @@ -80205,14 +80173,6 @@ 448 | if (version.eq.4) call dwrite(2,rlocal,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:110:48: - - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pawppv1.F:450:23: 427 | call dwrite(2,unita,9) @@ -80261,60 +80221,60 @@ 371 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3.F:374:23: +pawppv1.F:469:23: - 372 | call dwrite(2,unita,9) + 427 | call dwrite(2,unita,9) | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) +...... + 469 | call dwrite(2,rmax,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: +pawppv1.F:470:23: - 372 | call dwrite(2,unita,9) + 427 | call dwrite(2,unita,9) | 2 ...... - 375 | call dwrite(2,zv,1) + 470 | call dwrite(2,sigma,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:469:23: +pawppv1.F:471:23: 427 | call dwrite(2,unita,9) | 2 ...... - 469 | call dwrite(2,rmax,1) + 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:392:41: +kbppv3.F:374:23: 372 | call dwrite(2,unita,9) - | 2 -...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) - | 1 + | 2 + 373 | call cwrite(2,atom,2) + 374 | call dwrite(2,amass,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:470:23: +kbppv3.F:375:23: - 427 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 470 | call dwrite(2,sigma,1) + 375 | call dwrite(2,zv,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:393:23: +kbppv3.F:392:41: 372 | call dwrite(2,unita,9) - | 2 + | 2 ...... - 393 | call dwrite(2,rcore,1) - | 1 + 392 | if (version.eq.4) call dwrite(2,rlocal,1) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -pawppv1.F:471:23: +kbppv3.F:393:23: - 427 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 471 | call dwrite(2,zion,1) + 393 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling integrate_kbppv3.f... @@ -80325,6 +80285,7 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... +Compiling integrate_kbpp_orb.F... kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -80356,7 +80317,6 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_orb.F... Compiling integrate_pawppv1.F... Compiling integrate_paw_ray.F... Compiling kbppv3d.F... @@ -80429,6 +80389,7 @@ Compiling integrate_kbppv3d_new.f... Compiling integrate_d_stress_new.F... Compiling kbppv3e.F... +Compiling kbppv3e_stress.F... kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -80485,7 +80446,6 @@ 426 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling kbppv3e_stress.F... Compiling integrate_kbppv3e.f... kbppv3e_stress.F:112:48: @@ -80598,14 +80558,6 @@ Compiling v_wvfnc_init_input.F... Compiling v_wvfnc_init.F... Compiling v_wvfnc_new.F... -wvfnc_init_input.F:244:43: - - 234 | > mt_int,1,nup)) - | 2 -...... - 244 | > mt_int,(4*nup+1),up_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -80629,6 +80581,21 @@ 73 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_reformat.F:67:19: + + 66 | call iread(5,version,1) + | 2 + 67 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_init_input.F:244:43: + + 234 | > mt_int,1,nup)) + | 2 +...... + 244 | > mt_int,(4*nup+1),up_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) wvfnc_init_input.F:249:45: 234 | > mt_int,1,nup)) @@ -80645,21 +80612,6 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -v_wvfnc_init_input.F:154:35: - - 144 | > mt_int,1,nup)) - | 2 -...... - 154 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_reformat.F:67:19: - - 66 | call iread(5,version,1) - | 2 - 67 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_reformat.F:70:19: 66 | call iread(5,version,1) @@ -80699,6 +80651,21 @@ 123 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +v_wvfnc_init_input.F:154:35: + + 144 | > mt_int,1,nup)) + | 2 +...... + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_ionize.F:84:19: + + 83 | call iread(5,version,1) + | 2 + 84 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:46:59: 43 | value = btdb_get(rtdb,'v_wvfnc:nup', mt_int,1,ne(1)) @@ -80707,6 +80674,14 @@ 46 | value = btdb_get(rtdb,'v_wvfnc:restricted', mt_log,1,restricted) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_ionize.F:87:19: + + 83 | call iread(5,version,1) + | 2 +...... + 87 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_wvfnc_init.F:90:20: 89 | call iwrite(6,version,1) @@ -80730,6 +80705,37 @@ 103 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:102:20: + + 101 | call iwrite(6,version,1) + | 2 + 102 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:105:20: + + 101 | call iwrite(6,version,1) + | 2 +...... + 105 | call iwrite(6,nne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_ionize.F:128:23: + + 85 | call dread(5,unita,9) + | 2 +...... + 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +wvfnc_ionize.F:134:26: + + 103 | call dwrite(6,unita,9) + | 2 +...... + 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_convert_restricted.F:60:19: 59 | call iread(5,version,1) @@ -80776,13 +80782,6 @@ 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:84:19: - - 83 | call iread(5,version,1) - | 2 - 84 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_convert_restricted.F:115:19: 59 | call iread(5,version,1) @@ -80799,44 +80798,36 @@ 118 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:87:19: +wvfnc_init.F:56:57: - 83 | call iread(5,version,1) - | 2 + 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) + | 2 ...... - 87 | call iread(5,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:102:20: + 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +wvfnc_init.F:115:20: - 101 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 - 102 | call iwrite(6,ngrid,3) + 115 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:105:20: +wvfnc_init.F:118:20: - 101 | call iwrite(6,version,1) + 114 | call iwrite(6,version,1) | 2 ...... - 105 | call iwrite(6,nne,2) + 118 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_ionize.F:128:23: - - 85 | call dread(5,unita,9) - | 2 -...... - 128 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_ionize.F:134:26: +wvfnc_init.F:141:22: - 103 | call dwrite(6,unita,9) - | 2 + 116 | call dwrite(6,unita,9) + | 2 ...... - 134 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:63:19: @@ -80845,14 +80836,6 @@ 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:56:57: - - 50 | value = btdb_get(rtdb,'wvfnc:nup', mt_int,1,ne(1)) - | 2 -...... - 56 | value = btdb_get(rtdb,'wvfnc:restricted', mt_log,1,restricted) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_expander.F:66:19: 62 | call iread(5,version,1) @@ -80876,21 +80859,6 @@ 79 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:115:20: - - 114 | call iwrite(6,version,1) - | 2 - 115 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -wvfnc_init.F:118:20: - - 114 | call iwrite(6,version,1) - | 2 -...... - 118 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_expander.F:109:23: 64 | call dread(5,unita,9) @@ -80899,14 +80867,6 @@ 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -wvfnc_init.F:141:22: - - 116 | call dwrite(6,unita,9) - | 2 -...... - 141 | call dwrite(6,dcpl_mb(cfull_indx),n2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_expander.F:116:24: 77 | call dwrite(6,unita,9) @@ -81073,8 +81033,6 @@ | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling pspw_wannier_input.F... -Compiling pspw_wannier.F... -Compiling silvestrelli_overlap.F... pspw_wannier_input.F:104:60: 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) @@ -81083,32 +81041,35 @@ 104 | if (.not.rtdb_put(rtdb,'wannier:time_step',mt_dbl,1,tstep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling pspw_wannier.F... +Compiling silvestrelli_overlap.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -silvestrelli_overlap.F:60:72: +Compiling pspw_translate.F... +silvestrelli_overlap_old.F:53:72: - 60 | psis = rgrid(1) + n2ft3d + 53 | psic = rgrid(1) | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: +silvestrelli_overlap_old.F:38:22: - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis | ^ note: 'rgrid' declared here -Compiling pspw_translate.F... -silvestrelli_overlap_old.F:53:72: +silvestrelli_overlap.F:60:72: - 53 | psic = rgrid(1) + 60 | psis = rgrid(1) + n2ft3d | ^ Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: +silvestrelli_overlap.F:41:22: - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) | ^ note: 'rgrid' declared here +Compiling expand_cell.F... pspw_wannier2.F:236:28: 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), @@ -81125,27 +81086,8 @@ 237 | > dcpl_mb(psi(1) +(n-1)*npack1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling expand_cell.F... Compiling wvfnc_expand_cell.F... -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: - - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here Compiling band_reformat_c_wvfnc.F... -expand_cell.F:51:44: - - 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) - | 2 -...... - 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -81192,6 +81134,25 @@ 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +expand_cell.F:51:44: + + 38 | value = btdb_get(rtdb,'nwpw:cell_expand',mt_int,3,cell_expand) + | 2 +...... + 51 | if (btdb_get(rtdb,rtdb_unita,mt_dbl,9,amatrix)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +silvestrelli_overlap.F:187:72: + + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:22: + + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here +Compiling makenodefunctions.F... band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -81302,7 +81263,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling makenodefunctions.F... makenodefunctions.F:113:72: 113 | call psi_derivative_f(itype,gx,gy,gz,psir) @@ -81352,14 +81312,6 @@ 790 | #warning backspace | 1~~~~~~ Warning: #warning backspace [-Wcpp] -cpsd_input.F:136:54: - - 116 | > geometry_optimize) - | 2 -...... - 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). psi_lmbda3.f:179:20: 126 | > tmp(s21),n, @@ -81376,6 +81328,14 @@ 182 | > psi2(1,n1(ms)),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +cpsd_input.F:136:54: + + 116 | > geometry_optimize) + | 2 +...... + 136 | value = rtdb_put(rtdb,'cpsd:npsp', mt_int,1,npsp) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cpmd_input.F:172:54: 155 | > geometry_optimize) @@ -81421,6 +81381,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling pspw_et.F... Compiling runsocket.F... +Compiling inner_loop.F... runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -81437,15 +81398,6 @@ 148 | call nwpw_talker_write(sock,energy,8) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -Compiling inner_loop.F... -pspw_et.F:1594:41: - - 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) - | 2 -...... - 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). inner_loop.F:477:27: 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -81478,6 +81430,14 @@ 996 | > dcpl_mb(psi2(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_et.F:1594:41: + + 1500 | call ycopy(n2ft3d,0.0d0,0,rho,1) + | 2 +...... + 1594 | call ycopy(2*nemaxq*npack1,0.0d0,0,dcpl_mb(Hpsi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cpsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -81500,6 +81460,7 @@ Compiling cgoptimize1.F... Compiling cgmdv5.F... Compiling mmmdv1.F... +Compiling cgsd_noit_energy.F... pspw_energy.F:65:51: 49 | > runme)) @@ -81516,7 +81477,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling cgsd_noit_energy.F... cgsd_input.F:445:54: 437 | > frac_coord) @@ -81528,36 +81488,60 @@ Compiling cgsd_energy.F... Compiling cgsd_excited.F... Compiling cgsd_oep_eigenvalues.F... -cgoptimize1.F:716:25: +mmmdv1.F:719:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 716 | > 3,dipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: +mmmdv1.F:729:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,cdipole) + 729 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mmmdv1.F:732:25: + + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +cgsdv5.F:709:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 729 | > 9,stress) + 709 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:712:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 712 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsdv5.F:724:25: + + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 724 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +cgsdv5.F:727:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 732 | > 6,lstress) + 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1079:25: @@ -81592,39 +81576,39 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize.F... -cgsdv5.F:709:25: +cgoptimize1.F:716:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 709 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:712:25: +cgoptimize1.F:719:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 712 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgsdv5.F:724:25: +cgoptimize1.F:729:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 724 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgsdv5.F:727:25: +cgoptimize1.F:732:25: - 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 727 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling cgminimize.F... cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -81665,31 +81649,6 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 729 | > 9,stress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mmmdv1.F:732:25: - - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 732 | > 6,lstress) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling cgminimize2.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -81714,6 +81673,7 @@ 1547 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... Compiling bfgsminimize2.F... @@ -81723,6 +81683,7 @@ Compiling bybminimize.F... Compiling bybminimize2.F... Compiling sdminimize.F... +Compiling nominimize.F... bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -81733,30 +81694,9 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -Compiling nominimize.F... Compiling md_energy.F... -cgoptimize1.F:429:13: - - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: - - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here Compiling kp_structure.F... Compiling pspw_director.F... -cgsdv5.F:648:13: - - 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ - | ^ -Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] -cgsdv5.F:61:20: - - 61 | real*8 EV,EVQ,pi,rs - | ^ -note: 'evq' was declared here pspw_director.F:215:34: 215 | common /pspw_director_lines/ lines,nlines @@ -81777,6 +81717,16 @@ 135 | common /pspw_director_lines/ lines,nlines | 1 Warning: Padding of 2 bytes required before 'nlines' in COMMON 'pspw_director_lines' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] +cgoptimize1.F:429:13: + + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: + + 75 | integer opt_algorithm + | ^ +note: 'opt_algorithm' was declared here kp_structure.F:28:33: 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV @@ -81793,6 +81743,16 @@ 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here +cgsdv5.F:648:13: + + 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ + | ^ +Warning: 'evq' may be used uninitialized [-Wmaybe-uninitialized] +cgsdv5.F:61:20: + + 61 | real*8 EV,EVQ,pi,rs + | ^ +note: 'evq' was declared here cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -81816,8 +81776,8 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' -Compiling analysis_input.F... make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' +Compiling analysis_input.F... Compiling analysis.F... Compiling orb_pop.F... Compiling orb_pop_kawai.F... @@ -81872,6 +81832,7 @@ 62 | value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' pspw_APC.F:358:72: 358 | > dbl_mb(b(1)+ngs+(i-1))) @@ -81902,7 +81863,6 @@ 267 | integer G(3) | ^ note: 'g[2]' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis' make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -82065,8 +82025,8 @@ Making all in qmmm make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Making all in pspw_LJ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Compiling pspw_qmmm_input.F... Compiling pspw_qmmm.F... @@ -82171,6 +82131,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a pspw_LJ.o echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.a @@ -82179,7 +82140,6 @@ make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/qmmm/pspw_Q' @@ -82418,29 +82378,21 @@ Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... -Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_vnlmatrix.F... Compiling lcao_generate_vhxcmatrix.F... -Compiling lcao_new_dn.F... Compiling lcao_init_dn.F... +Compiling lcao_new_dn.F... Compiling lcao_make_psi.F... Compiling lcao_write_psi.F... -lcao_generate_vhxcmatrix.F:172:31: +lcao_generate_vlmatrix.F:98:30: - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 + 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) + | 2 ...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 + 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -lcao_generate_vhxcmatrix.F:172:44: - - 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) - | 2 -...... - 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). wvfnc_new_lcao_density.F:371:29: 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) @@ -82449,14 +82401,6 @@ 371 | call D3dB_rr_Sum2(1,dcpl_mb(vc(1)),dbl_mb(vall(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -lcao_generate_vlmatrix.F:98:30: - - 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) - | 2 -...... - 98 | call Pack_c_unpack(1,dbl_mb(vpsi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). lcao_generate_vlmatrix.F:99:33: 76 | call D3dB_cr_pfft3b(1,0,dcpl_mb(vl(1))) @@ -82481,12 +82425,28 @@ 112 | call Pack_c_Copy(1,dbl_mb(vpsi),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling lcaov1.F... +lcao_generate_vhxcmatrix.F:172:31: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +lcao_generate_vhxcmatrix.F:172:44: + + 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) + | 2 +...... + 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). lcao_generate_vlmatrix.F:40:72: 40 | vpsi = vlr_l(1) | ^ Warning: 'vlr_l' may be used uninitialized [-Wmaybe-uninitialized] +Compiling lcaov1.F... lcao_generate_vlmatrix.F:20:28: 20 | integer vl(2),vlr_l(2),rgrid(2),vpsi @@ -83530,8 +83490,8 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... -Compiling psi_marat_write.F... Compiling paw_inner_loop_md.F... +Compiling psi_marat_write.F... Compiling paw_output.F... paw_inner_loop.F:327:32: @@ -83717,6 +83677,9 @@ Compiling paw_cgsd_energy.F... Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... +Compiling paw_nominimize.F... +Compiling paw_sdminimize.F... +Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: 497 | value = btdb_put(rtdb,'paw:energy',mt_dbl,1,EV) @@ -83733,9 +83696,6 @@ 511 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling paw_nominimize.F... -Compiling paw_sdminimize.F... -Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:505:72: 505 | > 3*nion,dbl_mb(fion(1))) @@ -83761,6 +83721,22 @@ Compiling paw_stress_fd.F... Compiling paw_cell_optimize.F... Compiling paw_update_unitcell.F... +paw_cell_optimize.F:42:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 42 | > mt_int,6,optimize_lattice) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +paw_cell_optimize.F:46:32: + + 34 | > mt_int,1,optimize_strategy) + | 2 +...... + 46 | > mt_dbl,6,lattice_tolerances) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -83817,22 +83793,6 @@ 362 | call ycopy(6,ke_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:42:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 42 | > mt_int,6,optimize_lattice) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -paw_cell_optimize.F:46:32: - - 34 | > mt_int,1,optimize_strategy) - | 2 -...... - 46 | > mt_dbl,6,lattice_tolerances) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). paw_update_unitcell.F:31:72: 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) @@ -83861,8 +83821,8 @@ Making all in band make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' Compiling band_input.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' Making all in minimizer +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_input.F:282:54: @@ -83872,8 +83832,8 @@ 282 | value = rtdb_put(rtdb,'band:fake_mass',mt_dbl,1,fake_mass) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling task_band.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... @@ -83903,6 +83863,10 @@ Compiling c_cgsd_excited.F... Compiling c_cgminimize.F... Compiling c_cgminimize2.F... +Compiling c_cgminimizeABC.F... +Compiling c_bfgsminimize.F... +Compiling c_bfgsminimizeABC.F... +Compiling c_bybminimize0.F... c_cgsd_energy_stress.F:64:19: 38 | call ycopy(9,0.0d0,0,stress,1) @@ -83911,10 +83875,6 @@ 64 | call ycopy(9,tstress,1,xcstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling c_cgminimizeABC.F... -Compiling c_bfgsminimize.F... -Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize0.F... band_minimizer.F:648:25: 645 | value = btdb_put(rtdb,'band:energy',mt_dbl,1,EV) @@ -83941,6 +83901,7 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling c_bybminimize.F... Compiling c_bybminimize2.F... +Compiling c_nominimize.F... Compiling c_sdminimize.F... c_bybminimize2.F:318:20: @@ -83958,7 +83919,6 @@ 319 | > dcpl_mb(rho_junk(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -Compiling c_nominimize.F... band_minimizer.F:652:72: 652 | > 3*nion,dbl_mb(fion(1))) @@ -83993,36 +83953,36 @@ 693 | > mt_int,1,norbs_dos)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -band_interpolate_structure.F:22:33: +band_kp_structure.F:23:33: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:262:72: +band_kp_structure.F:23:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_kp_structure.F:190:72: - 262 | dist = (kv(1)-kold(1))**2 + 190 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_interpolate_structure.F:22:33: +band_kp_structure.F:23:33: - 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV + 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here -band_kp_structure.F:23:33: +band_interpolate_structure.F:22:33: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:190:72: +band_interpolate_structure.F:22:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +band_interpolate_structure.F:262:72: - 190 | dist = (kv(1)-kold(1))**2 + 262 | dist = (kv(1)-kold(1))**2 | ^ Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -band_kp_structure.F:23:33: +band_interpolate_structure.F:22:33: - 23 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + 22 | real*8 ks(3),kv(3),kold(3),pathlength,dist,e1,e2,EV | ^ note: 'kold[0]' was declared here band_structure.F:60:37: @@ -84163,26 +84123,6 @@ 807 | call Cram_cc_daxpy(nb,dt,psi0(1,n),psi2(1,n)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -band_sd.F:922:72: - - 922 | write(luout,1457) E(20),E(20)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here -band_sd.F:932:72: - - 932 | write(luout,1502) E(21),E(21)/n2(ispin) - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -band_sd.F:43:31: - - 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall - | ^ -note: 'n2' declared here band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -84203,6 +84143,26 @@ 41 | integer n2ft3d,np_i,np_j,np_k,np,nbq,nemaxq | ^ note: 'np' declared here +band_sd.F:922:72: + + 922 | write(luout,1457) E(20),E(20)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here +band_sd.F:932:72: + + 932 | write(luout,1502) E(21),E(21)/n2(ispin) + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +band_sd.F:43:31: + + 43 | integer ne(2),n1(2),n2(2),nemax,neq(2),nemaxq,neall + | ^ +note: 'n2' declared here band_cpmd.F:1147:72: 1147 | > smearfermi(2),smearfermi(2)*EV @@ -84290,6 +84250,8 @@ Compiling integrate_kbpp_band_orb.F... Compiling kbpp_band_ray.F... Compiling integrate_kbpp_band_ray.F... +Compiling integrate_kbpp_band_local_new.F... +Compiling integrate_kbpp_band_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -84321,7 +84283,6 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_local_new.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -84361,9 +84322,9 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_band_nonlocal_new.F... Compiling cpsp_stress_formatter_auto.F... Compiling kbpp_band_stress.F... +Compiling integrate_kbpp_band_stress_local.F... kbpp_band_stress.F:106:27: 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -84387,7 +84348,6 @@ 316 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... @@ -84397,8 +84357,6 @@ Compiling Tesseral_band.F... Compiling Spherical_band.F... Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... hghpp_band.F:123:27: 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -84447,7 +84405,10 @@ 472 | call dwrite(2,dcpl_mb(vnlso_indx),2*nsize*nprj) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -84559,7 +84520,6 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling integrate_kbpp_e_band_nonlocal_new.F... Compiling integrate_kbpp_e_band_local.F... Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:854:72: @@ -84575,16 +84535,6 @@ Compiling integrate_kbpp_e_band_ray.F... Compiling kbpp_e_band_stress.F... Compiling integrate_kbpp_e_band_stress_local.F... -rkbpp_band.F:761:72: - - 761 | f(k)=a*vv*rho(k) - | ^ -Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] -rkbpp_band.F:791:25: - - 791 | real*8 function sjx(x,l,cosx,sinx) - | ^ -note: '__result_sjx' was declared here kbpp_e_band_stress.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -84608,6 +84558,16 @@ 336 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rkbpp_band.F:761:72: + + 761 | f(k)=a*vv*rho(k) + | ^ +Warning: '__result_sjx' may be used uninitialized [-Wmaybe-uninitialized] +rkbpp_band.F:791:25: + + 791 | real*8 function sjx(x,l,cosx,sinx) + | ^ +note: '__result_sjx' was declared here Compiling integrate_kbpp_e_band_stress_local_new.F... Compiling integrate_kbpp_e_band_stress_ray.F... Compiling integrate_kbpp_e_band_stress_nonlocal.F... @@ -85621,6 +85581,22 @@ 85 | > failed) | 1 Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +crho_read.F:87:25: + + 86 | call iread(5,version,1) + | 2 + 87 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_read.F:110:56: + + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 +...... + 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling crho_write.F... BGrsm.F:113:34: 83 | call ycopy(nsize,0.0d0,0,A,1) @@ -85637,20 +85613,84 @@ 138 | call ycopy(nsize,A,1,C,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -crho_read.F:87:25: +cpsi_write.F:108:26: - 86 | call iread(5,version,1) - | 2 - 87 | call iread(5,nfft,3) - | 1 + 107 | call iwrite(6,version,1) + | 2 + 108 | call iwrite(6,nfft,3) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -crho_read.F:110:56: +cpsi_write.F:117:26: - 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 + 107 | call iwrite(6,version,1) + | 2 ...... - 110 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 117 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:310:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 310 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:319:26: + + 107 | call iwrite(6,version,1) + | 2 +...... + 319 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:449:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 449 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:458:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 458 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:462:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 462 | call iwrite(37,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:465:24: + + 107 | call iwrite(6,version,1) + | 2 +...... + 465 | call iwrite(37,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:589:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 589 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cpsi_write.F:598:23: + + 107 | call iwrite(6,version,1) + | 2 +...... + 598 | call iwrite(6,ne,2) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:102:22: @@ -85659,7 +85699,6 @@ 102 | call iread(5,nfft,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling crho_write.F... cpsi_read.F:105:22: 101 | call iread(5,version,1) @@ -85708,6 +85747,13 @@ 406 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +crho_write.F:90:26: + + 89 | call iwrite(6,version,1) + | 2 + 90 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_read.F:415:56: 113 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) @@ -85756,93 +85802,7 @@ 668 | call Parallel_Brdcst_ivalues(MASTER,msglen,ne) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:108:26: - - 107 | call iwrite(6,version,1) - | 2 - 108 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:117:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 117 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:310:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 310 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:319:26: - - 107 | call iwrite(6,version,1) - | 2 -...... - 319 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:449:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:458:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 458 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:462:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:465:24: - - 107 | call iwrite(6,version,1) - | 2 -...... - 465 | call iwrite(37,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:589:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 589 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cpsi_write.F:598:23: - - 107 | call iwrite(6,version,1) - | 2 -...... - 598 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling cpsi_new.F... -crho_write.F:90:26: - - 89 | call iwrite(6,version,1) - | 2 - 90 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Compiling v_cpsi_new.F... Compiling v_cpsi_read.F... Compiling v_cpsi_write.F... @@ -85878,31 +85838,6 @@ 1523 | > dcpl_mb(tmp2(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -v_cpsi_write.F:92:23: - - 91 | call iwrite(6,version,1) - | 2 - 92 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_cpsi_write.F:101:23: - - 91 | call iwrite(6,version,1) - | 2 -...... - 101 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_geodesic.F:1668:72: - - 1668 | denergy = denergy + denergyB - | ^ -Warning: 'denergy' is used uninitialized [-Wuninitialized] -c_geodesic.F:1594:21: - - 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag - | ^ -note: 'denergy' was declared here v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -85942,6 +85877,31 @@ 203 | call cpsi_data_add(l,nbq,n,dbl_mb(tmpe(1)+n-1)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +v_cpsi_write.F:92:23: + + 91 | call iwrite(6,version,1) + | 2 + 92 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_cpsi_write.F:101:23: + + 91 | call iwrite(6,version,1) + | 2 +...... + 101 | call iwrite(6,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_geodesic.F:1668:72: + + 1668 | denergy = denergy + denergyB + | ^ +Warning: 'denergy' is used uninitialized [-Wuninitialized] +c_geodesic.F:1594:21: + + 1594 | real*8 denergy,denergyB,denergyA,denergyC,denergyBdag + | ^ +note: 'denergy' was declared here Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... cpsi_KS.F:3326:33: @@ -86404,8 +86364,8 @@ Making all in APC make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling orb_pop_borb.F... band_analysis.F:161:40: @@ -86647,6 +86607,13 @@ 75 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_read.F:73:22: + + 72 | call iread(5,version,1) + | 2 + 73 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_expander.F:100:23: 61 | call dread(5,unita,9) @@ -86655,21 +86622,6 @@ 100 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_expander.F:106:24: - - 73 | call dwrite(6,unita,9) - | 2 -...... - 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -chi_read.F:73:22: - - 72 | call iread(5,version,1) - | 2 - 73 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) chi_read.F:76:22: 72 | call iread(5,version,1) @@ -86678,6 +86630,14 @@ 76 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +chi_expander.F:106:24: + + 73 | call dwrite(6,unita,9) + | 2 +...... + 106 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). chi_read.F:84:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) @@ -86813,8 +86773,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Compiling dcfftb.F... -Compiling dcfftf.F... Compiling scfftb.F... +Compiling dcfftf.F... Compiling scfftf.F... Compiling dcffti.F... Compiling scffti.F... @@ -86889,7 +86849,6 @@ | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling dpssb4.F... -Compiling spssb4.F... scfti1.F:14:72: 14 | 103 ntry = ntry+2 @@ -86900,119 +86859,120 @@ 12 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here +Compiling spssb4.F... Compiling dpssb5.F... -Compiling spssb5.F... -Compiling dpssf.F... -dpssb5.F:81:43: +dpssb4.F:51:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:82:41: +dpssb4.F:52:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:83:43: +dpssb4.F:53:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:84:41: +dpssb4.F:54:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:85:43: +dpssb4.F:55:43: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:86:41: +dpssb4.F:56:41: - 54 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:87:43: +Compiling spssb5.F... +Compiling dpssf.F... +dpssb5.F:81:43: 54 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb5.F:88:41: +dpssb5.F:82:41: 54 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:51:43: +dpssb5.F:83:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2 + 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:52:41: +dpssb5.F:84:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:53:43: +dpssb5.F:85:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:54:41: +dpssb5.F:86:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:55:43: +dpssb5.F:87:43: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb4.F:56:41: +dpssb5.F:88:41: - 34 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf.F... @@ -87035,7 +86995,6 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling spssf2.F... Compiling dpssf3.F... -Compiling spssf3.F... dpssf3.F:44:41: 31 | do 103 i=2,ido,2 @@ -87068,6 +87027,7 @@ 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling spssf3.F... Compiling dpssf4.F... dpssf4.F:51:43: @@ -87120,7 +87080,6 @@ Compiling spssf4.F... Compiling dpssf5.F... Compiling spssf5.F... -Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -87185,6 +87144,7 @@ 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling drfftb.F... Compiling srfftb.F... Compiling drfftf.F... Compiling srfftf.F... @@ -87207,6 +87167,7 @@ 33 | ch(i*2,k,2) = wa1(i*2-1)*tr2 - wa1(i*2)*ti2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb3.F... dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 @@ -87215,9 +87176,16 @@ 34 | ch(1+i*2,k,2) = wa1(i*2-1)*ti2 + wa1(i*2)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradb3.F... -Compiling dradb4.F... -Compiling sradb4.F... +srfti1.F:16:72: + + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: + + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -87250,16 +87218,7 @@ 49 | ch(1+i*2,k,3) = wa2(i*2-1)*di3 + wa2(i*2)*dr3 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -srfti1.F:16:72: - - 16 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -srfti1.F:14:10: - - 14 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling dradb4.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -87308,9 +87267,11 @@ 59 | ch(1+i*2,k,4) = wa3(i*2-1)*ci4 + wa3(i*2)*cr4 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradb4.F... Compiling dradb5.F... Compiling sradb5.F... Compiling dradbg.F... +Compiling sradbg.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -87375,7 +87336,6 @@ 78 | ch(1+i*2,k,5) = wa4(i*2-1)*di5 + wa4(i*2)*dr5 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradbg.F... Compiling dradf2.F... dradf2.F:29:44: @@ -87394,6 +87354,7 @@ Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) Compiling sradf2.F... Compiling dradf3.F... +Compiling sradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -87425,9 +87386,7 @@ 35 | di3 = wa2(i*2-1)*cc(1+i*2,k,3) - wa2(i*2)*cc(i*2,k,3) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling sradf3.F... Compiling dradf4.F... -Compiling sradf4.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -87475,10 +87434,10 @@ 41 | ci4 = wa3(i*2-1)*cc(1+i*2,k,4) - wa3(i*2)*cc(i*2,k,4) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradf4.F... Compiling dradf5.F... Compiling sradf5.F... Compiling dradfg.F... -Compiling sradfg.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -87542,6 +87501,7 @@ 48 | di5 = wa4(i*2-1)*cc(1+i*2,k,5) - wa4(i*2)*cc(i*2,k,5) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling sradfg.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpfft.lock @@ -87570,8 +87530,8 @@ Compiling pfft3d.F... Compiling prfft3.F... Compiling prfft.F... -Compiling prffti.F... Compiling chk3d.F... +Compiling prffti.F... Compiling mfftc1.F... Compiling mfftr1.F... Compiling mcfftr.F... @@ -87638,6 +87598,8 @@ Compiling ana_inirms.F... Compiling ana_initx.F... Compiling ana_input.F... +Compiling ana_pltgrd.F... +Compiling ana_rama.F... ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -87653,8 +87615,6 @@ 160 | call ga_brdcst(mag_d06,ldef,ndef*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling ana_pltgrd.F... -Compiling ana_rama.F... Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... @@ -87668,14 +87628,6 @@ 159 | call ga_brdcst(mag_d03,ngrd,3*ma_sizeof(mt_int,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -ana_rdfram.F:194:29: - - 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling ana_report.F... ana_rdtop.F:165:29: 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) @@ -87684,9 +87636,18 @@ 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ana_rdfram.F:194:29: + + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 194 | call ga_brdcst(mag_d04,ix,msa*ma_sizeof(mt_int,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_report.F... Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... Compiling ana_select.F... +Compiling ana_sizref.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -87697,7 +87658,6 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -Compiling ana_sizref.F... Compiling ana_tag.F... Compiling ana_task.F... Compiling ana_torsion.F... @@ -87714,7 +87674,6 @@ Compiling ana_wrtxyz.F... Compiling ana_xaver.F... Compiling ana_covar.F... -Compiling analyz.F... ana_task.F:1004:72: 1004 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) @@ -87730,6 +87689,7 @@ 1303 | + nsa,msa,.true.,rms0,rms1,dbl_mb(i_wdat),mwm,nwm,mwa,nwa,.true.) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling analyz.F... ana_groups.F:431:72: 431 | xa(1)=xa(1)+x(ia,1) @@ -88004,16 +87964,16 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/cafe' Compiling cf_d.F... Compiling cf_fp.F... -Compiling cf_f.F... -Compiling cf_finish.F... Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... Compiling cf_induce.F... Compiling cf_init.F... Compiling cf_list.F... +Compiling cf_f.F... Compiling cf_main.F... Compiling cf_pairs.F... +Compiling cf_finish.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... Compiling cf_shake.F... @@ -88501,6 +88461,12 @@ Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... Compiling rgener.F... +Compiling ratoms.F... +Compiling rstat.F... +Compiling rpath.F... +Compiling rgeom.F... +Compiling rgsad.F... +Compiling rphwrt.F... drdy_input.F:113:55: 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -88509,12 +88475,6 @@ 113 | if (.not. rtdb_put(rtdb,'drdy:threquiv',mt_dbl,1,threquiv)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling ratoms.F... -Compiling rstat.F... -Compiling rpath.F... -Compiling rgeom.F... -Compiling rgsad.F... -Compiling rphwrt.F... Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... @@ -88533,8 +88493,6 @@ Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... -Compiling pmlqsp.F... -Compiling mxlneq.F... setpth.F:33:10: 33 | if (u0(ilrg,1)*dir .lt. 0.0d00) then @@ -88545,7 +88503,6 @@ 12 | Integer i,ierr,ilrg | ^ note: 'ilrg' was declared here -Compiling pmclqa.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -88554,6 +88511,9 @@ 24 | if (.not.rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling pmlqsp.F... +Compiling mxlneq.F... +Compiling pmclqa.F... Compiling path.F... Compiling path2.F... Compiling pot1.F... @@ -88562,7 +88522,6 @@ Compiling dsdt.F... Compiling rsp.F... Compiling pmcube.F... -Compiling fdiag.F... pmlqa.F:89:72: 89 | t = t - (dels-s)*delt/(slast-s) @@ -88573,6 +88532,7 @@ 25 | Double Precision arg,delt,ft,ftlast,s,slast,sum,t,ts,xnorm | ^ note: 'slast' was declared here +Compiling fdiag.F... Compiling potsp.F... Compiling projct.F... Compiling pythag.F... @@ -88581,16 +88541,6 @@ Compiling sumout.F... Compiling wfiles.F... Compiling nwc_gen.F... -rsp.F:311:16: - - 311 | IF (E2(M) .LE. C) GO TO 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -rsp.F:308:10: - - 308 | C = B * B - | ^ -note: 'c' was declared here nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -88607,6 +88557,16 @@ 89 | call ycopy(3*n3,0.d0,0,velocities,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +rsp.F:311:16: + + 311 | IF (E2(M) .LE. C) GO TO 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +rsp.F:308:10: + + 308 | C = B * B + | ^ +note: 'c' was declared here make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdrdy.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdrdy.a atsym.o drdy.o drdy_input.o Input_for_drdy.o drdy_synch.o read_drdy_rtdb.o rgener.o ratoms.o rstat.o rpath.o rgeom.o rgsad.o rphwrt.o drdy_sort.o react.o potset_nwchem.o trans.o tranf.o drdy_center.o rotx.o moiten.o pot2.o rotmat.o rotg.o rotf.o restor.o drdy_nwc_get.o react2.o saddle.o setpth.o diagf.o pmlqsp.o mxlneq.o pmclqa.o path.o path2.o pot1.o euler.o pmlqa.o dsdt.o rsp.o pmcube.o fdiag.o potsp.o projct.o pythag.o getstr.o io.o sumout.o wfiles.o nwc_gen.o @@ -88707,6 +88667,14 @@ Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... +qmmm_main.F:72:54: + + 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). qmmm_lbfgsb.F:112:56: 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) @@ -88721,14 +88689,14 @@ | 1 Warning: Missing actual argument for argument '_formal_6' at (1) Compiling qmmm_cons.F... -qmmm_main.F:72:54: +qmmm_bq.F:66:34: - 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 + 42 | > mt_dbl,3*n,c)) + | 2 ...... - 72 | if (.not.rtdb_get(inrtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 66 | > mt_int,1,0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). qmmm_data.F:111:72: 111 | + call errquit(pname//'failed to get bqzone from mm',0) @@ -88750,6 +88718,15 @@ 127 | if (.not.rtdb_put(irtdb,tag,mt_int,1,bq_exclude)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_check_forces.F:100:56: + + 47 | > mt_int,1,nregion)) + | 2 +...... + 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_geom.F... task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -88758,14 +88735,6 @@ 283 | if(.not.rtdb_get(irtdb,"neb:ibead",mt_int,1,ibead)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -qmmm_bq.F:66:34: - - 42 | > mt_dbl,3*n,c)) - | 2 -...... - 66 | > mt_int,1,0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). task_qmmm_gradient.F:817:25: 198 | if (.not. rtdb_put(rtdb,'qmmm:bq_nuc_energy',mt_dbl,1,ebq)) @@ -88782,15 +88751,6 @@ 389 | call dfill(na,0.0d0,dbl_mb(i_q),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmmm_geom.F... -qmmm_check_forces.F:100:56: - - 47 | > mt_int,1,nregion)) - | 2 -...... - 100 | if (.not. rtdb_get(rtdb,'md:energy', mt_dbl, 1, e0)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling qmmm_bq_data.F... Compiling task_qmmm_optimize.F... Compiling task_qmmm_dynamics.F... @@ -88811,30 +88771,6 @@ 605 | > mt_dbl,n,dbl_mb(i_epot))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_qmmm_dynamics.F:110:28: - - 102 | > mt_int,1,nregion)) - | 2 -...... - 110 | $ 1, oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -task_qmmm_dynamics.F:44:57: - - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 -...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_cons.F:230:28: - - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 -...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_energy.F:1051:32: 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) @@ -88851,6 +88787,23 @@ 1099 | if (.not. rtdb_put(rtdb,'qmmm:energy',mt_dbl,1,energy/cau2kj)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +Compiling mm_utils.F... +task_qmmm_dynamics.F:110:28: + + 102 | > mt_int,1,nregion)) + | 2 +...... + 110 | $ 1, oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +task_qmmm_dynamics.F:44:57: + + 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 1 +...... + 265 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -88864,7 +88817,14 @@ 152 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -Compiling mm_utils.F... +qmmm_cons.F:230:28: + + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 +...... + 230 | + mt_int,nr,int_mb(i_ires))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling qmmm_input.F... qmmm_esp.F:316:19: @@ -88876,17 +88836,6 @@ 272 | logical ofile | ^ note: 'ofile' was declared here -Compiling qmmm_pes.F... -qmmm_cons.F:385:72: - - 385 | log_mb(i_maps+i-1) = flag - | ^ -Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_cons.F:338:18: - - 338 | logical flag - | ^ -note: 'flag' was declared here qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -88908,6 +88857,27 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling qmmm_pes.F... +qmmm_cons.F:385:72: + + 385 | log_mb(i_maps+i-1) = flag + | ^ +Warning: 'flag' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_cons.F:338:18: + + 338 | logical flag + | ^ +note: 'flag' was declared here +qmmm_esp.F:436:19: + + 436 | if(ofile.and.ga_nodeid().eq.0) then + | ^ +Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_esp.F:388:19: + + 388 | logical ofile + | ^ +note: 'ofile' was declared here task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -88916,11 +88886,6 @@ 173 | > mt_int,1,nregion)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_esp.F:436:19: - - 436 | if(ofile.and.ga_nodeid().eq.0) then - | ^ -Warning: 'ofile' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_optimize.F:687:28: 166 | > mt_dbl,1,etol)) @@ -88937,11 +88902,6 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_esp.F:388:19: - - 388 | logical ofile - | ^ -note: 'ofile' was declared here qmmm_pes.F:112:28: 104 | + 1,ncycles)) @@ -88950,6 +88910,7 @@ 112 | + 2,rb)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmmm_property.F... qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -88998,7 +88959,6 @@ 27 | common/qmmm_bq_data/ | 1 Warning: Padding of 2 bytes required before 'bq_exclude' in COMMON 'qmmm_bq_data' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -Compiling qmmm_property.F... qmmm_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -89124,12 +89084,13 @@ 1671 | if(nregion.eq.0) return | ^ Warning: '__result_task_qmmm_energy_pes' may be used uninitialized [-Wmaybe-uninitialized] -Compiling task_qmmm_fep.F... task_qmmm_energy.F:1524:6: 1524 | function task_qmmm_energy_pes(irtdb) | ^ note: '__result_task_qmmm_energy_pes' was declared here +Compiling task_qmmm_fep.F... +Compiling task_qmmm_abc.F... qmmm_geom.F:703:28: 703 | > 0, @@ -89164,12 +89125,21 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) -Compiling task_qmmm_abc.F... task_qmmm_optimize.F:654:21: 654 | logical status | ^ Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:422:72: + + 422 | return + | ^ +Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_optimize.F:365:21: + + 365 | logical status + | ^ +note: 'status' was declared here task_qmmm_fep.F:1000:58: 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) @@ -89202,16 +89172,6 @@ 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:422:72: - - 422 | return - | ^ -Warning: 'status' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_optimize.F:365:21: - - 365 | logical status - | ^ -note: 'status' was declared here task_qmmm_energy.F:1420:72: 1420 | if(nregion.eq.0) return @@ -89246,6 +89206,11 @@ 295 | call ga_brdcst(msg_qmmm_misc,ostatus, | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_abc.F:457:21: + + 457 | logical ostatus + | ^ +Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] task_qmmm_fep.F:272:21: 272 | logical ostatus @@ -89276,11 +89241,6 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -task_qmmm_abc.F:457:21: - - 457 | logical ostatus - | ^ -Warning: 'ostatus' may be used uninitialized [-Wmaybe-uninitialized] mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -89351,6 +89311,19 @@ Compiling qmd_start.F... Compiling task_qmd.F... Compiling qmd_nucl_dt2.F... +Compiling qmd_nucl_dt.F... +Compiling qmd_gradient.F... +Compiling qmd_geom_store.F... +Compiling qmd_thermostat.F... +Compiling qmd_kinetic.F... +qmd_gradient.F:43:51: + + 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) + | 2 + 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) + 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) qmd_driver.F:135:55: 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) @@ -89359,19 +89332,7 @@ 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -qmd_init.F:86:55: - - 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) - | 2 -...... - 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling qmd_nucl_dt.F... -Compiling qmd_gradient.F... -Compiling qmd_geom_store.F... -Compiling qmd_thermostat.F... -Compiling qmd_kinetic.F... +Compiling qmd_write_trj.F... qmd_main.F:109:52: 107 | if(.not.rtdb_get(irtdb,'task:gradient',mt_dbl,3*msa,buf)) @@ -89380,14 +89341,15 @@ 109 | if(.not.rtdb_get(irtdb,'task:energy',mt_dbl,1,energy)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -qmd_gradient.F:43:51: +Compiling qmd_write_rst.F... +qmd_init.F:86:55: - 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) - | 2 - 42 | & call errquit(pname//'rtdb_get gradient',0,RTDB_ERR) - 43 | if(.not.rtdb_get(rtdb,'task:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 +...... + 86 | if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -89404,8 +89366,6 @@ 406 | if (.not.rtdb_get(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... Compiling qmd_randomize.F... @@ -89424,6 +89384,9 @@ Compiling qmd_tdks_enmo.F... Compiling qmd_tddft_enmo.F... Compiling qmd_namd_init.F... +Compiling qmd_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -89440,17 +89403,6 @@ 129 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -qmd_namd_init.F:72:49: - - 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) - | 2 -...... - 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). qmd_tddft_enmo.F:70:50: 70 | if(.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,en(1))) @@ -89459,6 +89411,7 @@ 147 | if (.not.rtdb_get(rtdb,'dft:noc',mt_int,2,nocc_verify)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling qmd_civecs_read.F... qmd_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -89467,7 +89420,14 @@ 46 | if (.not.rtdb_put(rtdb,'qmd:nstates',mt_int,1,nstates)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling qmd_civecs_read.F... +qmd_namd_init.F:72:49: + + 68 | if (.not.rtdb_get(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) + | 2 +...... + 72 | if (.not.rtdb_get(rtdb,'qmd:deco',mt_log,1,deco)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling qmd_property.F... Compiling qmd_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' @@ -89489,6 +89449,9 @@ Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... +Compiling et_fock.F... +Compiling et_dens_prod.F... +Compiling et_omega2_mult.F... et_input.F:51:60: 41 | if (.not. rtdb_put(rtdb,'et:tol2e', MT_DBL, 1, tol2e)) @@ -89497,17 +89460,6 @@ 51 | if (.not. rtdb_put(rtdb,'et:method_2e', MT_INT, 1, method_2e)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -et_calc.F:632:53: - - 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then - | 2 -...... - 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling et_fock.F... -Compiling et_dens_prod.F... -Compiling et_omega2_mult.F... et_movecs_read.F:106:43: 102 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, mitob1, 0) ! Propagate status @@ -89516,6 +89468,14 @@ 106 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob_nbf, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +et_calc.F:632:53: + + 620 | if (.not. rtdb_get(rtdb, 'et:tol2e', MT_DBL, 1, tol2e)) then + | 2 +...... + 632 | if (.not.rtdb_get(rtdb,'et:method_2e',MT_INT,1,method_2e)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/etrans' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libetrans.a et_calc.o et_calc_fmo.o et_fmo_util.o et_input.o et_det.o et_2e.o et_movecs_read.o et_vectors_inp.o et_fock.o et_dens_prod.o et_omega2_mult.o @@ -89531,18 +89491,10 @@ Compiling tce_init.F... Compiling tce_energy.F... Compiling tce_energy_fragment.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' Making all in include +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' (standard_in) 1: syntax error -tce_input.F:149:54: - - 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 1 -...... - 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_energy_fragment.F:70:56: 60 | if (.not.rtdb_get(rtdb,'fragment:dipole',mt_log,1,dipole)) @@ -89551,6 +89503,14 @@ 70 | if (.not.rtdb_get(rtdb,'fragment:radius',mt_dbl,1,radius)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +tce_input.F:149:54: + + 149 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 1 +...... + 1807 | if (.not.rtdb_put(rtdb,'tce:lineresp',mt_log,1,lineresp)) then + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). tce_init.F:142:51: 99 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -89761,9 +89721,12 @@ Compiling tce_filename.F... Compiling createfile.F... Compiling deletefile.F... -Compiling reconcilefile.F... Compiling dratoga.F... Compiling gatodra.F... +Compiling reconcilefile.F... +Compiling gatoeaf.F... +Compiling get_block.F... +Compiling put_block.F... tce_tile.F:207:50: 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -89772,10 +89735,6 @@ 207 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling gatoeaf.F... -Compiling get_block.F... -Compiling put_block.F... -Compiling add_block.F... deletefile.F:131:12: 131 | if (j.lt.nfiles) then @@ -89786,8 +89745,8 @@ 22 | integer i,j | ^ note: 'j' was declared here +Compiling add_block.F... Compiling tce_tidy.F... -Compiling sf_test.F... put_block.F:64:72: 64 | filename = filenames(j) @@ -89803,14 +89762,15 @@ 21 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +Compiling sf_test.F... Compiling hbar.F... Compiling tce_mo2e.F... +Compiling tce_mo1e_offset.F... add_block.F:29:17: 29 | integer i,j | ^ Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... @@ -89824,6 +89784,14 @@ Compiling tce_residual_t4.F... Compiling ma_pack.F... Compiling sf_print.F... +Compiling ma_print_compact.F... +Compiling ma_scale.F... +Compiling copyfile.F... +Compiling ddotfile.F... +Compiling daxfile.F... +Compiling daxpyfile.F... +Compiling dscalfile.F... +Compiling tce_aod1.F... tce_tile.F:357:72: 357 | oatiles(1)=nblocks_a @@ -89834,21 +89802,12 @@ 68 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling ma_print_compact.F... -Compiling ma_scale.F... -Compiling copyfile.F... -Compiling ddotfile.F... -Compiling daxfile.F... -Compiling daxpyfile.F... -Compiling dscalfile.F... -Compiling tce_aod1.F... Compiling tce_nud1.F... Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... -Compiling tce_eom_init.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -89857,11 +89816,16 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling tce_eom_init.F... Compiling tce_eom_tidy.F... Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... @@ -89884,7 +89848,6 @@ Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... -Compiling tce_ao2e_cholesky_4d.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -89893,6 +89856,7 @@ 58 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_ao2e_cholesky_4d.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... Compiling get_block_ind_sf.F... @@ -89905,7 +89869,6 @@ Compiling tce_mo2e_zones_4a_disk_ga_chop.F... Compiling tce_mo2e_zones_4a_disk_2s_new.F... Compiling tce_restart.F... -Compiling tce_restart_triples.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -89946,6 +89909,7 @@ 61 | integer inx1,inx2,inx3,inx4 | ^ note: 'inx4' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' get_block_ind.F:219:72: 219 | key_alpha = first_h @@ -89966,7 +89930,6 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_restart_quadruples.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -90017,16 +89980,7 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -tce_mo2e_zones_4a_disk_ga.F:574:72: - - 574 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga.F:78:34: - - 78 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here +Compiling tce_restart_triples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -90087,6 +90041,16 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +tce_mo2e_zones_4a_disk_ga.F:574:72: + + 574 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga.F:78:34: + + 78 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -90137,8 +90101,8 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here +Compiling tce_restart_quadruples.F... Compiling tce_dens_hh_offset.F... -Compiling tce_dens_hp_offset.F... tce_mo2e_zones_4a_disk_ga_chop.F:580:72: 580 | key_end(i)=ibuba @@ -90149,8 +90113,10 @@ 84 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... Compiling tce_dens_ph_offset.F... +Compiling tce_diis.F... Compiling get_mo_rdm_hh.F... Compiling get_mo_rdm_hp.F... Compiling get_mo_rdm_ph.F... @@ -90161,9 +90127,14 @@ Compiling tce_diagnose_t1.F... Compiling tce_fourindex_driver.F... Compiling tce_fock_create.F... +Compiling tce_diis_init.F... Compiling tce_multipole_create.F... +Compiling tce_diis_switch.F... +Compiling tce_diis_tidy.F... Compiling tce_reference_check.F... Compiling tce_fourindex_cleanup.F... +Compiling tce_jacobi_t1.F... +Compiling tce_fock_destroy.F... tce_reference_check.F:43:53: 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90172,9 +90143,9 @@ 43 | if (.not.rtdb_get(rtdb,'dft:energy',mt_dbl,1,ref)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_fock_destroy.F... Compiling tce_multipole_destroy.F... Compiling tce_create_t1.F... +Compiling tce_jacobi_t2.F... Compiling tce_create_t2.F... Compiling tce_create_t3.F... Compiling tce_create_t4.F... @@ -90182,15 +90153,13 @@ Compiling tce_create_x2.F... Compiling tce_create_x3.F... Compiling tce_create_x4.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' -Making all in diis Compiling tce_create_y1.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_create_y2.F... +Compiling tce_jacobi_t3.F... Compiling tce_create_y3.F... Compiling tce_create_y4.F... Compiling tce_clone_x1.F... +Compiling tce_jacobi_t4.F... Compiling tce_clone_x2.F... Compiling tce_clone_x3.F... Compiling tce_clone_x4.F... @@ -90200,42 +90169,62 @@ Compiling tce_clone_y4.F... Compiling tce_t1_offset_new.F... Compiling tce_t2_offset_new.F... +Compiling tce_jacobi_l1.F... Compiling tce_t3_offset_new.F... Compiling tce_t4_offset_new.F... Compiling tce_x1_offset_new.F... +Compiling tce_jacobi_l2.F... Compiling tce_x2_offset_new.F... Compiling tce_x3_offset_new.F... +Compiling tce_jacobi_l3.F... Compiling tce_x4_offset_new.F... Compiling tce_y1_offset_new.F... +Compiling tce_jacobi_l4.F... Compiling tce_y2_offset_new.F... +Compiling tce_jacobi_x1.F... +Compiling tce_jacobi_x2.F... Compiling tce_y3_offset_new.F... Compiling tce_y4_offset_new.F... Compiling tce_ccsd_driver.F... +Compiling tce_jacobi_x3.F... Compiling tce_ccsdt_driver.F... +Compiling tce_jacobi_x4.F... Compiling tce_ccsdtq_driver.F... Compiling tce_ccsd_perturbative.F... Compiling tce_ccsd_lambda_perturbative.F... Compiling tce_ccsd_lambda_driver.F... Compiling tce_ccsdt_lambda_driver.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... Compiling tce_ccsdtq_lambda_driver.F... +Compiling tce_jacobi_y3.F... Compiling tce_ccsd_response_driver.F... Compiling tce_ccsdt_response_driver.F... Compiling tce_ccsdtq_response_driver.F... Compiling tce_ccsd_symm_polar.F... Compiling tce_ccsdt_symm_polar.F... +Compiling tce_jacobi_y4.F... +Compiling tce_jacobi_t3a.F... Compiling tce_ccsdtq_symm_polar.F... Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_jacobi_x3a.F... Compiling tce_ccsd_asym_polar.F... Compiling tce_ccsd_hyperpolar.F... Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... +Compiling t2_2_y2.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch.F... Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m2.F... -Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... -Compiling tce_ao2e_disk.F... -Compiling tce_mo2e_disk.F... +tce_tile_new.F:112:50: + + 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -90276,16 +90265,23 @@ 353 | if (.not.rtdb_get(rtdb,'tce:respaxis',mt_log,3,respaxis)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tce_tile_new.F:112:50: - - 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 112 | if (.not.rtdb_get(rtdb,'tce:vcut',mt_dbl,1,vcut)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling tce_mo2e_zones_4a_disk_4s_new_patch_m3.F... +Compiling tce_ao2e_disk.F... +Compiling tce_mo2e_disk.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_mo2e_disk_2eorb.F... Compiling tce_mo2e_incore_2eorb.F... +tce_tile_new.F:451:72: + + 451 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: + + 387 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -90298,19 +90294,7 @@ note: 'rohf' was declared here Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... -tce_tile_new.F:451:72: - - 451 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: - - 387 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... tce_tile_new.F:750:72: 750 | oatiles(1)=nblocks_a @@ -90321,6 +90305,17 @@ 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o +ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Making all in diis2 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -90362,6 +90357,7 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling tce_mo2e_2emet4_n5.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -90392,7 +90388,7 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_mo2e_2emet4_n5.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -90413,8 +90409,6 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -90425,11 +90419,13 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling get_hash_block_ma.F... +Compiling ccsd_energy_loc.F... Compiling cc2_energy.F... Compiling ccsd_lambda.F... +Compiling tce_diis2.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' Compiling tce_dgeev.F... tce_dgeev.F:402:72: @@ -90444,6 +90440,7 @@ Compiling tce_schmidt.F... Compiling tensor_read_write.F... Compiling tce_diis_act.F... +Compiling tce_mo2e_zones_4a_disk_ga_act.F... tensor_read_write.F:129:39: 95 | k = eaf_write(unitn, offset, max_ioprocs, @@ -90460,30 +90457,33 @@ 302 | k = eaf_read(unitn, offset, dbl_mb(k_aux),lgth) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tce_mo2e_zones_4a_disk_ga_act.F... +Compiling tce_jacobi_tr1.F... +Compiling tce_jacobi_tr2.F... Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... +Compiling tce_jacobi_tr3.F... +Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +Compiling tce_jacobi_tr4.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.F... tce_mo2e_zones_4a_disk_ga_act.F:738:72: 738 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_t2a_offset.F... tce_mo2e_zones_4a_disk_ga_act.F:86:34: 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -Compiling tce_x2a_offset.F... -Compiling new_ga4ind_N5.F... -Compiling new4ind_N5_osu.F... -Compiling tce_mo2e_zones_4a_disk_ga_N5.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... new_ga4ind_N5.F:2049:39: 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, | 1 Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -Compiling tce_eom_xguess.F... Compiling tce_eom_yguess.F... Compiling ma_transpose.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: @@ -90496,6 +90496,10 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_lr1.F... +Compiling tce_jacobi_lr2.F... +Compiling tce_jacobi_lr3.F... +Compiling tce_jacobi_lr4.F... tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -90516,51 +90520,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' -Compiling tce_diis.F... -Compiling tce_diis_init.F... -Compiling tce_diis_switch.F... -Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t1.F... -Compiling tce_jacobi_t2.F... -Compiling tce_jacobi_t3.F... -Compiling tce_jacobi_t4.F... -Compiling tce_jacobi_l1.F... -Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l3.F... -Compiling tce_jacobi_l4.F... -Compiling tce_jacobi_x1.F... -Compiling tce_jacobi_x2.F... -Compiling tce_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... -Compiling tce_jacobi_y2.F... -Compiling tce_jacobi_y3.F... -Compiling tce_jacobi_y4.F... -Compiling tce_jacobi_t3a.F... -Compiling tce_jacobi_x3a.F... -Compiling t2_2_y2.F... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a tce_diis.o tce_diis_init.o tce_diis_switch.o tce_diis_tidy.o tce_jacobi_t1.o tce_jacobi_t2.o tce_jacobi_t3.o tce_jacobi_t4.o tce_jacobi_l1.o tce_jacobi_l2.o tce_jacobi_l3.o tce_jacobi_l4.o tce_jacobi_x1.o tce_jacobi_x2.o tce_jacobi_x3.o tce_jacobi_x4.o tce_jacobi_y1.o tce_jacobi_y2.o tce_jacobi_y3.o tce_jacobi_y4.o tce_jacobi_t3a.o tce_jacobi_x3a.o t2_2_y2.o -ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' -Making all in diis2 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' -Compiling tce_diis2.F... -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -90571,6 +90530,7 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis2' Making all in gradients make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... @@ -90584,6 +90544,7 @@ Compiling ccsd_2pdm_hhhp_mo.F... Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hphp_mo.F... tce_gradient.F:325:54: 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -90600,7 +90561,6 @@ 940 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,ref+corr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... Compiling ccsd_2pdm_pphp_mo.F... @@ -90705,6 +90665,11 @@ Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... +Compiling eomccsd_energy.F... +Compiling eomccsd_left.F... +Compiling eomccsd_gradients.F... +Compiling eomccsd_1pdm_hh_mo.F... +Compiling eomccsd_1pdm_pp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -90713,11 +90678,6 @@ 202 | if (.not. rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, xfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling eomccsd_energy.F... -Compiling eomccsd_left.F... -Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_hh_mo.F... -Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... Compiling eomccsd_2pdm_hhhh_mo.F... Compiling eomccsd_2pdm_hhhp_mo.F... @@ -90887,6 +90847,11 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +ccsd2_q.F:58:72: + + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsdt2_q.F:77:72: 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -90897,11 +90862,6 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd2_q.F:58:72: - - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] ccsd2_q.F:33:20: 33 | integer k_left,l_left @@ -90996,6 +90956,7 @@ Compiling cr_s_m3.F... Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... +Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t_gr.F:143:72: 143 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -91016,7 +90977,6 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_1.F... cr_eomccsd_t.F:265:72: 265 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -92990,10 +92950,10 @@ Compiling eomccsd_o1.F... Compiling eomccsd_o2.F... Compiling ccsdt_o1.F... +Compiling ccsdt_o2.F... Compiling ccsdt_o3.F... Compiling ccsdtq_o1.F... Compiling ccsdtq_o2.F... -Compiling ccsdt_o2.F... Compiling ccsdtq_o3.F... Compiling ccsdtq_o4.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' @@ -93041,8 +93001,20 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling tce_mrcc_sublock.c... +tce_subnxtask.F:85:72: + + 85 | end + | ^ +Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] +tce_subnxtask.F:1:32: + + 1 | integer function nxtasksub(nproc,ichunk,p_handle) + | ^ +note: '__result_nxtasksub' was declared here Compiling eaf_mrcc.F... Compiling tce_t3ac_offset.F... +Compiling tce_t4ac_offset.F... +Compiling tce_mrcc_refs_sym.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -93051,7 +93023,6 @@ 207 | if (.not.rtdb_get(rtdb,'mrcc:icheckpoint',mt_int,1,icheckpoint)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling tce_t4ac_offset.F... tce_mrcc_energy.F:2160:54: 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) @@ -93065,17 +93036,6 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -tce_subnxtask.F:85:72: - - 85 | end - | ^ -Warning: '__result_nxtasksub' may be used uninitialized [-Wmaybe-uninitialized] -tce_subnxtask.F:1:32: - - 1 | integer function nxtasksub(nproc,ichunk,p_handle) - | ^ -note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... @@ -93083,7 +93043,6 @@ Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... -Compiling tce_mrcc_daxfile.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -93100,12 +93059,14 @@ 1454 | call ga_brdcst(Msg_Vec_EVal+MSGINT+30,mkroot,inntsize, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling tce_mrcc_daxfile.F... Compiling tce_mrcc_diis_tidy.F... Compiling tce_jacobi_sub_t1.F... Compiling tce_jacobi_sub_t2.F... Compiling tce_mrcc_c1.F... Compiling tce_mrcc_c1_offset.F... Compiling tce_mrcc_c2.F... +Compiling tce_mrcc_c2_offset.F... tce_mrcc_tile.F:671:72: 671 | oatiles(1)=nblocks_a @@ -93116,7 +93077,6 @@ 45 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -Compiling tce_mrcc_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... @@ -93124,6 +93084,10 @@ Compiling tce_mrcc_create_cas1.F... Compiling atpart_nalength_mrcc.F... Compiling new_ga4ind_N5uhf_mrcc_lm2.F... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Making all in ccsd +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -93154,19 +93118,11 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' -Making all in ccsd -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... Compiling mr_ccsd_t2.F... Compiling mr_ccsd_dcl.F... -Compiling T2_C2_1.F... -Compiling T2_C2.F... -Compiling T2_pg_C2_1.F... -Compiling T2_pg_C2.F... tce_mrcc_heff.F:1621:28: 1621 | IF ((nxt.eq.count).or.(.not.limprovet)) THEN @@ -93177,6 +93133,10 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +Compiling T2_C2_1.F... +Compiling T2_C2.F... +Compiling T2_pg_C2_1.F... +Compiling T2_pg_C2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' @@ -93861,6 +93821,13 @@ 63 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +matvecReal.F:59:62: + + 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) + | 2 + 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -93869,13 +93836,6 @@ 265 | $ mt_int, 1, iexp)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -matvecReal.F:59:62: - - 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) - | 2 - 59 | stat = rtdb_get(rtdb, 'dimpar:typeindex', mt_int, nDIM, tx) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -93937,8 +93897,8 @@ Compiling t2.F... Compiling pphilo.F... Compiling dimqm_fldpot.F... -Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_EqmN.F... +Compiling dimqm_printAtomicDipoles.F... Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... @@ -93954,6 +93914,7 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). Compiling dimqm_addop.F... Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... dimqm_printAtoms.F:39:59: 37 | $ elements)) @@ -93962,10 +93923,17 @@ 39 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/CHARACTER(*)). -Compiling seeded_qmr_real.F... Compiling qmr_seed_real.F... Compiling seeded_qmr_real_augment.F... Compiling dimqm_tidy.F... +seeded_qmr_real.F:121:38: + + 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) + | 2 +...... + 121 | $ mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). qmr_seed_real.F:188:37: 97 | if(.not.rtdb_put(rtdb,'seed:k'//dir, mt_int, 1, niter)) @@ -93990,6 +93958,14 @@ 333 | $ mt_dbl, i3, muold(:,:,1))) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +dimqm_lclfld.F:199:21: + + 81 | call ga_zero(g_dipel_i) + | 2 +...... + 199 | call ga_zero(g_dim_r) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) dimqm_addop.F:351:45: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -94032,14 +94008,8 @@ Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) Compiling qmr_seed_complex.F... Compiling seeded_qmr_complex.F... -seeded_qmr_real.F:121:38: - - 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) - | 2 -...... - 121 | $ mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... seeded_qmr_real_augment.F:130:62: 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) @@ -94056,7 +94026,7 @@ 342 | if(.not.rtdb_put(rtdb,'seed:k', mt_int, 1, k)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling dimqm_broadcast.F... +Compiling dim_fock_xc.F... qmr_seed_complex.F:202:36: 199 | $ mt_dcpl, 1, sinn)) @@ -94073,17 +94043,8 @@ 263 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling CubicSpline.F... -dimqm_lclfld.F:199:21: - - 81 | call ga_zero(g_dipel_i) - | 2 -...... - 199 | call ga_zero(g_dim_r) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling dim_fock_xc.F... Compiling dim_getv.F... +Compiling dim_tabcd.F... seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -94107,7 +94068,6 @@ 292 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -Compiling dim_tabcd.F... dimqm_broadcast.F:33:32: 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) @@ -94117,6 +94077,9 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... dim_getv.F:107:72: 107 | & time2_xc-time1_xc @@ -94137,21 +94100,10 @@ 78 | double precision time1_xc,time2_xc | ^ note: 'time2_xc' was declared here -Compiling dim_grid_quadv0.F... -Compiling dim_grid_quadv0a.F... -Compiling dim_grid_quadv0b.F... Compiling dimqm_seeding.F... Compiling dimqm_rohf.F... Compiling dimqm_util.F... Compiling dimqm_addop_uhf.F... -dimqm_util.F:73:57: - - 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) - | 2 -...... - 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -94165,6 +94117,14 @@ 7 | call dim_grid_quadv0_gen(rtdb, g_vdim, 1, 1, .false., 0, 1) | 1 Warning: Rank mismatch in argument 'g_vdim' at (1) (scalar and rank-1) +dimqm_util.F:73:57: + + 67 | if (.not. rtdb_get(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) + | 2 +...... + 73 | if (.not. rtdb_get(rtdb, 'dimpar:ndim', mt_int, 1, ndim)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). dimqm_rohf.F:136:59: 44 | if(.not. rtdb_put(rtdb, 'dimqm:lfirst', mt_log, 1, lfirst)) @@ -94344,6 +94304,7 @@ 166 | if (.not. inp_i(nvqp)) goto 8200 | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling gw_cdgw_graph.F... gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -94359,8 +94320,9 @@ 173 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling gw_cdgw_graph.F... Compiling gw_analytic.F... +Compiling gw_analytic_newton.F... +Compiling gw_analytic_graph.F... gw_init.F:83:56: 80 | if (.not.rtdb_get(pars%rtdb,'gw:init',mt_log,1,init)) @@ -94369,7 +94331,6 @@ 83 | if (.not.rtdb_get(pars%rtdb,'dft:energy',mt_dbl,1,pars%escf)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling gw_analytic_newton.F... gw_init.F:325:34: 165 | call int_init(pars%rtdb, 1, cd_bas_han) @@ -94378,7 +94339,6 @@ 325 | call int_init(pars%rtdb, 2, (/ao_bas_han, cd_bas_han/)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling gw_analytic_graph.F... gw_cdgw_graph.F:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -94388,6 +94348,14 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' +gw_analytic_graph.F:141:32: + + 128 | call ga_brdcst(1038,converged,logs,0) + | 2 +...... + 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_analytic_newton.F:104:28: 103 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -94403,14 +94371,6 @@ 204 | call ga_brdcst(1038,lvars,2*logs,0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -gw_analytic_graph.F:141:32: - - 128 | call ga_brdcst(1038,converged,logs,0) - | 2 -...... - 141 | call ga_brdcst(1038,eout,ma_sizeof(mt_dbl,1,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). gw_cdgw_graph.F:326:72: 326 | $ resmat(1:npoints,iqp) ),dim=1)) @@ -94578,8 +94538,8 @@ Compiling yhseqr.F... Compiling yorghr.F... Compiling ygehrd.F... -Compiling ysterf.F... Compiling ylarnv.F... +Compiling ysterf.F... Compiling ylagtf.F... Compiling ylagts.F... Compiling yasum.F... @@ -94593,8 +94553,8 @@ Compiling ygtsv.F... Compiling ypftrf.F... Compiling ypftri.F... -Compiling ygetrf.F... Compiling ytfsm.F... +Compiling ygetrf.F... Compiling ygetri.F... Compiling ygetrs.F... Compiling ifily.F... @@ -98256,7 +98216,7 @@ converting tce_mrcc_ao2e.F to 32-bit integers for BLAS/LAPACK converting tce_subnxtask.F to 32-bit integers for BLAS/LAPACK converting tce_mrcc_sublock.F to 32-bit integers for BLAS/LAPACK -Could not open file: tce_mrcc_sublock.F.3961584 +Could not open file: tce_mrcc_sublock.F.1549826 converting eaf_mrcc.F to 32-bit integers for BLAS/LAPACK converting tce_t3ac_offset.F to 32-bit integers for BLAS/LAPACK converting tce_t4ac_offset.F to 32-bit integers for BLAS/LAPACK @@ -98652,7 +98612,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors - verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... K. Glaesemann, G. Sand[0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/dft_mpwb1khf/dft_mpwb1khf @@ -98769,7 +98729,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors - verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M[0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge @@ -98805,7 +98765,7 @@ copying input and verified output files running nwchem (/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/nwchem) with 1 processors - verifying output ... R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M[0] ARMCI Warning: Freed 1 leaked allocations + verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations OK Running tests/mp2_scs_n2/mp2_scs_n2 @@ -99355,9 +99315,9 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb +dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-openmpi' in '../nwchem-openmpi_7.2.3-7_arm64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-7_arm64.deb'. -dpkg-deb: building package 'nwchem' in '../nwchem_7.2.3-7_all.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_arm64.deb'. dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_arm64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. @@ -99368,12 +99328,14 @@ 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/3816300/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/3816300/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/1657049 and its subdirectories -I: Current time: Sun Feb 1 21:59:54 -12 2026 -I: pbuilder-time-stamp: 1770026394 +I: removing directory /srv/workspace/pbuilder/3816300 and its subdirectories +I: Current time: Tue Dec 31 19:48:46 +14 2024 +I: pbuilder-time-stamp: 1735624126