Diff of the two buildlogs: -- --- b1/build.log 2025-02-25 17:22:20.688066325 +0000 +++ b2/build.log 2025-02-26 01:35:32.928290272 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Mar 30 08:30:50 -12 2026 -I: pbuilder-time-stamp: 1774902650 +I: Current time: Wed Feb 26 07:22:26 +14 2025 +I: pbuilder-time-stamp: 1740504146 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-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/631069/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1658708/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Feb 25 17:26 /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/1658708/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1658708/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='d98453d9b3c7423096496683ce75f9e9' - 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='631069' - PS1='# ' - PS2='> ' + INVOCATION_ID=a9cb689444ce4bfd997c9316c8b24859 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1658708 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.uBQ1cwa8/pbuilderrc_vNYJ --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.uBQ1cwa8/b1 --logfile b1/build.log nwchem_7.2.3-7.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.uBQ1cwa8/pbuilderrc_U7tg --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.uBQ1cwa8/b2 --logfile b2/build.log nwchem_7.2.3-7.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos5-amd64 6.12.9+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.9-1~bpo12+1 (2025-01-19) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/631069/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1658708/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -305,7 +337,7 @@ Get: 156 http://deb.debian.org/debian trixie/main amd64 python3.13-dev amd64 3.13.2-1 [507 kB] Get: 157 http://deb.debian.org/debian trixie/main amd64 python3-dev amd64 3.13.1-2 [26.1 kB] Get: 158 http://deb.debian.org/debian trixie/main amd64 libscalapack-mpich-dev amd64 2.2.2-1 [11.1 kB] -Fetched 160 MB in 10s (15.5 MB/s) +Fetched 160 MB in 6s (26.6 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19802 files and directories currently installed.) @@ -819,8 +851,8 @@ Setting up tzdata (2025a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Mar 30 20:34:20 UTC 2026. -Universal Time is now: Mon Mar 30 20:34:20 UTC 2026. +Local time is now: Tue Feb 25 17:27:13 UTC 2025. +Universal Time is now: Tue Feb 25 17:27:13 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20220109.1) ... @@ -983,7 +1015,11 @@ fakeroot is already the newest version (1.37-1). 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/1658708/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1658708/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 @@ -996,7 +1032,7 @@ make[1]: Entering directory '/build/reproducible-path/nwchem-7.2.3' rm -rf /build/reproducible-path/nwchem-7.2.3/pristine-src /build/reproducible-path/nwchem-7.2.3/build-mpich /build/reproducible-path/nwchem-7.2.3/build-openmpi dh_testdir -(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 42 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/src && make -j 20 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/src' ***warning MPI_LIB ignored since FORCE_MPI_ENV not set*** make -C config -f make_nwchem_config NWCHEM_MODULES=""pnnl"" @@ -1016,16 +1052,16 @@ done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "# Request modules from user: pnnl" >> nwchem_config.h -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 "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 +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 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 "CONFIG_LIBS = " >> nwchem_config.h +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 -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 "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h echo >> NWCHEM_CONFIG +echo "CONFIG_LIBS = " >> nwchem_config.h 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 echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG @@ -9162,7 +9198,7 @@ rm -f util/util_version.F rm -f mpi_include.txt ga_cppflags.txt ga_ldflags.txt ga_use_scalapack.txt oblas_ompcheck_done.txt make[2]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/src' -(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 42 realclean) +(cd /build/reproducible-path/nwchem-7.2.3/doc && make -j 20 realclean) make[2]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc' Making realclean in prog make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/doc/prog' @@ -9231,17 +9267,17 @@ export GA_INCLUDE_PATH=/usr; \ export LIBDIR=${NWCHEM_TOP}/lib/LINUX64; \ mkdir -p ${NWCHEM_TOP}/bin/${NWCHEM_TARGET}; \ - (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 42 nwchem_config); \ + (cd ${NWCHEM_TOP}/src && NWCHEM_TOP=${NWCHEM_TOP} make -j 20 nwchem_config); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 42 64_to_32) ; \ + (cd ${NWCHEM_TOP}/src && make -j 20 64_to_32) ; \ find ${NWCHEM_TOP}/src -name include_stamp | xargs rm -f; \ find ${NWCHEM_TOP}/src -name dependencies | xargs rm -f; \ fi; \ - (cd ${NWCHEM_TOP}/src && make -j 42); \ - (cd ${NWCHEM_TOP}/src/util && make -j 42); \ - (cd ${NWCHEM_TOP}/src && make -j 42 link); \ + (cd ${NWCHEM_TOP}/src && make -j 20); \ + (cd ${NWCHEM_TOP}/src/util && make -j 20); \ + (cd ${NWCHEM_TOP}/src && make -j 20 link); \ if [ "x64" = "x64" ]; then \ - (cd ${NWCHEM_TOP}/src && make -j 42 32_to_64); \ + (cd ${NWCHEM_TOP}/src && make -j 20 32_to_64); \ fi; \ cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/bin/LINUX64/nwchem.${mpi_flavor}; \ done @@ -9262,19 +9298,19 @@ 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F echo "# Request modules from user: pnnl" >> nwchem_config.h -for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ - echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ - done echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG +echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F 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 +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 "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 +cat util_module_avail_F.end >> ../util/util_module_avail.F 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 @@ -10815,8 +10851,8 @@ Compiling basis.F... Compiling bas_input.F... Compiling bas_contrib.F... -Compiling bas_checksum.F... Compiling basisP.F... +Compiling bas_checksum.F... Compiling bas_blas.F... Compiling bas_blasP.F... Compiling bas_vec_info.F... @@ -10907,21 +10943,6 @@ 746 | D dont_verifygeom)) dont_verifygeom=.false. | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -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.F:1106:11: 1102 | s = s .and. rtdb_put(rtdb, tmp, mt_int, 1, ncenter(geom)) @@ -10946,6 +10967,21 @@ 3367 | if (inp_compare(.false.,buf(1:4),elements(ind)(1:4))) then | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/geom' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwcutil.lock @@ -10960,8 +10996,8 @@ Compiling hnd_rdfree.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/inp' Compiling inp.F... -Compiling inp_irange.F... Compiling inp_ilist.F... +Compiling inp_irange.F... inp.F:27:19: 27 | data xback /'\\'/ ! Backslash ... note backslash for cpp @@ -11009,8 +11045,8 @@ Compiling input_mem.F... Compiling memory_input.F... Compiling input_set.F... -Compiling input_title.F... Compiling get_inp_file.F... +Compiling input_title.F... Compiling memory_def.F... Compiling speech_input.F... input_set.F:173:12: @@ -11057,20 +11093,26 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/pstat' Making libraries in rtdb make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' -Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb' +Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' -Compiling rtdb.c... Compiling rtdb_f2c.c... +Compiling rtdb.c... Compiling rtdb_seq.c... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' Compiling context.c... Compiling context_f2c.c... 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_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]); + | ~^ ~~~~~~~~~~~~~~~~~~ + | | | + | int Integer {aka long int} + | %ld +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rtdb/hdbm' +rtdb.c: In function 'rtdb_broadcast': rtdb.c:91:11: warning: unused variable 'type' [-Wunused-variable] 91 | Integer type = msg_type; | ^~~~ @@ -11082,12 +11124,6 @@ rtdb.h:145:38: note: previously declared as an array 'char[36]' 145 | extern int rtdb_getfname(const int, char [36]); | ^~~~~~~~~ -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]); - | ~^ ~~~~~~~~~~~~~~~~~~ - | | | - | int Integer {aka long int} - | %ld rtdb_seq.c: At top level: rtdb_seq.c:1192:25: warning: argument 2 of type 'char *' declared as a pointer [-Warray-parameter=] 1192 | char* fname) @@ -11135,15 +11171,6 @@ Compiling task_jefftce.F... Compiling task_ncc.F... Compiling task_rfcf.F... -Compiling task_gwmol.F... -task_et.F:46:57: - - 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) - | 2 -...... - 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). task_rfcf.F:117:61: 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11160,29 +11187,13 @@ 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)). -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -task_freq.F:131:58: +task_thermo.F:80:61: - 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 ...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 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_dynamics.F:94:61: @@ -11192,14 +11203,31 @@ 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_thermo.F:80:61: +task_et.F:46:57: - 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 + 40 | if (.not. rtdb_put(rtdb, 'task:et', mt_dbl, 1, Vba)) + | 2 ...... - 80 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) - | 1 + 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +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)). +Compiling task_gwmol.F... task_hessian.F:246:53: 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) @@ -11216,6 +11244,30 @@ 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_vscf.F:98:52: + + 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) + | 2 +...... + 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_vscf.F:156:58: + + 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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_freq.F:131:58: + + 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | 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_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -11256,38 +11308,14 @@ 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) -task_vscf.F:98:52: - - 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) - | 2 -...... - 98 | if (.not. rtdb_get(rtdb,'vscf:ngrid',mt_int,1,ngrid)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_vscf.F:156:58: - - 58 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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_gradient.F:560:50: +task.F:180:50: - 320 | $ numerical)) numerical = .false. - | 2 -...... - 560 | if (.not. rtdb_get(rtdb, key, mt_dbl, 1, energy)) + 180 | if (rtdb_get(rtdb, 'task:debug', mt_log, 1, odebug)) | 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)). + 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)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -11304,14 +11332,6 @@ 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)). -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)). task_optimize.F:160:63: 123 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -11320,6 +11340,22 @@ 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_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_bsse.F:452:51: 438 | if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult)) @@ -11392,9 +11428,19 @@ Compiling sym_geom_prj.F... Compiling cross_prod.F... Compiling sym_op_cname.F... +gensym_extra.F:59:10: + + 59 | if (lgth.gt.0) then + | ^ +Warning: 'lgth' is used uninitialized [-Wuninitialized] +gensym_extra.F:32:22: + + 32 | integer iop,lgth,unitf,print_level,i,j + | ^ +note: 'lgth' was declared here Compiling sym_pr_ops.F... -Compiling sym_op_clsfy.F... Compiling deter3.F... +Compiling sym_op_clsfy.F... Compiling sym_tr_bs_op.F... Compiling sym_bs_irrep.F... Compiling sym_op_type.F... @@ -11407,18 +11453,8 @@ Compiling dctr.f... Compiling sym_irrepname.F... Compiling sym_abelian.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/symmetry' Compiling sym_mol.F... -gensym_extra.F:59:10: - - 59 | if (lgth.gt.0) then - | ^ -Warning: 'lgth' is used uninitialized [-Wuninitialized] -gensym_extra.F:32:22: - - 32 | integer iop,lgth,unitf,print_level,i,j - | ^ -note: 'lgth' was declared here +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, '+') @@ -11461,15 +11497,31 @@ Compiling ga_mix.F... Compiling ga_list.F... Compiling ga_it_proj.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_screen.F... Compiling ga_get_diag.F... Compiling fortchar.c... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 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 seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... -Compiling sread.F... Compiling util_pname.F... +Compiling sread.F... Compiling swrite.F... Compiling banner.f... cp util_v_stub.F util_version.F @@ -11478,31 +11530,19 @@ Compiling util_nwchem_version.F... Compiling util_ga_version.F... Compiling util_nwchem_paper.F... -Compiling utilc_nwchem_srcdir.c... -swrite.F:17:62: - - 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) - | 1 -...... - 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_nwchem_srcdir.F... +Compiling utilc_nwchem_srcdir.c... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... Compiling ma_solve.F... Compiling ga_local_mdot.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 util_cpusec.F... -Compiling util_wallsec.F... -Compiling gather.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]; + | ^~~~~~~ util_ch_brd.F:35:42: 31 | call ga_brdcst(type, ls, mitob1, origin) @@ -11511,30 +11551,49 @@ 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) -Compiling ga_trace_dg.F... +Compiling util_cpusec.F... +Compiling util_wallsec.F... +Compiling gather.f... +swrite.F:17:62: + + 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) + | 1 +...... + 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 scatter.f... -Compiling util_legal.F... +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) + | 2 +...... + 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_io_unit.F... Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... -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 util_file_unlink.c... +Compiling util_system.c... Compiling util_sleep.c... Compiling util_rtdb_state.F... -Compiling util_system.c... Compiling ecce_print.c... Compiling util_random.F... Compiling util_job.F... Compiling util_getenv.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; + | ^~~~~~ +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_getarg.F... Compiling util_nwchemrc.F... Compiling util_md.F... @@ -11546,181 +11605,6 @@ Compiling util_wall_remain.c... Compiling ga_normf.F... Compiling corr_mk_ref.F... -Compiling nw_inp_from_file.F... -Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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)). -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; - | ^~~~~~ -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_erf.F... -Compiling util_cflush.c... -Compiling util_ascii_plot.F... -Compiling util_length_scale.F... -Compiling ga_it2.F... -Compiling ga_lkain_ext.F... -Compiling ma_print.F... -Compiling freeze_input.F... -Compiling util_test.F... -Compiling ga_extra.F... -Compiling util.c... -Compiling util_ga_test.F... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 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 util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling util_io.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_xyz.F... -Compiling util_ma.F... -Compiling util_mpinap.c... -Compiling util_dgeev.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 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 util_nwsort.F... -Compiling util_mygabcast.c... -Compiling ga_lkain_2cpl3_ext.F... -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_getppn.c... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 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_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... -corr_mk_ref.F:384:14: - - 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 384 | $ NFrzVir) ) Then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(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_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... -Compiling util_scalapack.F... -Compiling util_norm2.F... -Compiling util_dpofa.F... -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 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_dgedi.F... -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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 linux_cpu.c... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -11753,122 +11637,69 @@ 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 linux_shift.F... -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_setfpucw.c... -Compiling linux_printaff.c... -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' -Compiling util_version.F... -ga_lkain_2cpl3.F:111:34: +Compiling nw_inp_from_file.F... +Compiling bgj.F... +Compiling movecs_ecce.F... +Compiling get_density.F... +Compiling moeig_read.F... +Compiling util_debug.c... +Compiling util_erf.F... +Compiling util_cflush.c... +Compiling util_ascii_plot.F... +Compiling util_length_scale.F... +Compiling ga_it2.F... +Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +corr_mk_ref.F:384:14: - 95 | & converge_precond)) - | 2 + 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 ...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -util_patch_test.F:626:42: + 384 | $ NFrzVir) ) Then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling util_ga_test.F... +freeze_input.F:83:51: - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 ...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: + 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 util.c... +movecs_ecce.F:122:38: - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -ga_lkain_2cpl3.F:1259:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -ga_lkain_2cpl3.F:1275:22: - - 347 | if (odebug) call ga_print(g_a) - | 2 -...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -util_patch_test.F:403:41: + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 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)). +moeig_read.F:69:45: - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -ga_lkain_2cpl3.F:1301:22: + 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: - 347 | if (odebug) call ga_print(g_a) - | 2 + 69 | & 1, itype)) then + | 2 ...... - 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_scalapack_info.F... -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: - - 602 | logical debug1 - | ^ -note: 'debug1' was declared here + 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_patch_test.F... +Compiling util_ndim_test.F... +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -11949,6 +11780,30 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +ga_extra.F:52:47: + + 44 | call ga_get(g_a, i, i, j, j, number, 1) + | 2 +...... + 52 | call ga_get(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)). +ga_extra.F:54:46: + + 46 | call ga_put(g_a,i, i, j, j, number, 1) + | 2 +...... + 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)). +Compiling util_dra_test.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... util_ga_test.F:1198:35: 1198 | call ga_get(g_a, 1, n, 1, n, b, n) @@ -11997,14 +11852,6 @@ 1870 | call ga_gather(g_a, v, iv, jv, m) | 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) - | 2 -...... - 52 | call ga_get(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:1044:30: 1044 | call ga_scatter(g_a, v, iv, jv, m) @@ -12013,14 +11860,6 @@ 1903 | call ga_scatter(g_a, v, iv, jv, m) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -ga_extra.F:54:46: - - 46 | call ga_put(g_a,i, i, j, j, number, 1) - | 2 -...... - 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:1078:18: 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) @@ -12037,13 +11876,209 @@ 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 ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +Compiling util_nwsort.F... +Compiling util_mygabcast.c... +Compiling util_getppn.c... +Compiling util_units.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1301 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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)). +util_eaf_test.F:371:30: + + 190 | $ DMAP(iter), + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: + + 191 | $ buf(1), buf_sz)) + | 2 +...... + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: + + 219 | $ DMAP(iter), + | 2 +...... + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: + + 220 | $ buf2(1), buf_sz)) + | 2 +...... + 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)). +ga_lkain_2cpl3.F:1025:14: + + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:629:38: + + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 +...... + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:649:33: + + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 +...... + 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:785:60: + + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 +...... + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:821:24: + + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 +...... + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:822:25: + + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 +...... + 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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_align.F... +./util_scalapack_info.bash +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +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... +Compiling util_scalapack.F... +Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +Compiling util_version.F... +Compiling util_scalapack_info.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' Compiling md5wrap.c... Compiling md5.c... +/build/reproducible-path/nwchem-7.2.3/build-openmpi/bin/LINUX64/depend.x -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-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/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/include -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include > dependencies -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -12094,8 +12129,7 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -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 +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' Compiling ga_matpow.F... Compiling util_pack.F... Compiling dabssum.F... @@ -12114,13 +12148,8 @@ 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... +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 util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -12129,12 +12158,6 @@ 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)). -Compiling util_sillysort.F... -Compiling util_talker.c... -Compiling icopy.f... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -12145,14 +12168,13 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ -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 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 @@ -12164,14 +12186,6 @@ | ^ note: '__result_nxtask0' was declared here 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) - | 1 -...... - 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) dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -12182,6 +12196,15 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here +Compiling util_sillysort.F... +Compiling util_talker.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 +Compiling icopy.f... +Compiling dsum.f... +Compiling dgefa.f... +Compiling zsum.f... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -12192,6 +12215,19 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' +util_mirror.F:24:23: + + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 +...... + 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) +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ util_rsg.f:139:72: 139 | h = g * p / r @@ -12239,78 +12275,27 @@ Compiling clustrfix.c... Compiling mgscs.c... Compiling pscale.c... -Compiling clustrxx5.c... Compiling clustrxx4.c... -Compiling pstein4.c... +Compiling clustrxx5.c... Compiling pstein5.c... +Compiling pstein4.c... Compiling peigs_dlasq1.c... Compiling b_ortho.c... Compiling chol_bcst.c... Compiling choleski9.c... Compiling ci_entry.c... Compiling conjug22.c... -Compiling de_sym.c... Compiling exit.c... +Compiling de_sym.c... Compiling exit2.c... Compiling forLL.c... Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... -Compiling lu_mxm2.c... -Compiling mapdif.c... -Compiling matmax.c... -Compiling mapdif1.c... -Compiling mdif2b.c... -Compiling mdiff1.c... -Compiling mdiff2.c... -Compiling memreq.c... -Compiling memreq_f.c... -Compiling mgs5.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; | ^~~~~~ -Compiling mxm25.c... -Compiling mxm5x.c... -Compiling mxm88.c... -Compiling onenorm.c... -Compiling ortho.c... -Compiling pdspgv_c.c... -Compiling pdspevx.c... -Compiling pdspgvx.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} -Compiling mxm_ll1.c... -Compiling pdspev_c.c... 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); @@ -12338,7 +12323,6 @@ | int Integer {aka long int} | %ld ci_entry.c: In function 'ci_size_': -Compiling pdsptri.c... 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_()); | ~^ ~~~ @@ -12357,11 +12341,6 @@ | | | | int Integer {aka long int} | %ld -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 peigs_cmod.f... 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); | ~^ ~~~ @@ -12375,16 +12354,6 @@ | | | | 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; - | ^~~~~~ 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); | ~^ ~~~ @@ -12397,6 +12366,37 @@ | | | | int Integer {aka long int} | %ld +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} 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); | ~^ ~~~ @@ -12421,34 +12421,12 @@ | | | | int Integer {aka long int} | %ld -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 ); - | ~^ ~~~~~ - | | | - | 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 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); | ~^ ~~~ | | | | 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; - | ^~~~~ 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); | ~^ ~ @@ -12461,19 +12439,12 @@ | | | | int Integer {aka long int} | %ld -mgscs.c: In function 'mgscs': 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); | ~^ ~ | | | | 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 ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); | ~^ ~~~ @@ -12507,137 +12478,200 @@ 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 ) { | ^~ +choleski9.c: In function 'sub_chol0': 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 +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: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 -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); - | ^~~~~~~~~~~~ -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", + | ~^ + | | + | 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} clustrfix.c: In function 'clustrfix_': +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; + | ^~~~ +peigs_dlasq1.c: In function 'peigs_dlasq1': 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: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 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 +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: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} 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 +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: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:444:71: 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: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; | ^~ +mgscs.c: In function 'mgscs': +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; + | ^~~~~ 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; | ^~~~~~~~~~~ +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, + | ^~~~~ clustrfix.c:127:11: warning: variable 'jblk' set but not used [-Wunused-but-set-variable] 127 | Integer jblk, nblk; | ^~~~ -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ +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': 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) | ^~~~~~~~~~~~ +chol_bcst.c:97:21: warning: variable 'isize' set but not used [-Wunused-but-set-variable] + 97 | Integer *junk, k, isize; + | ^~~~~ 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; | ^~~~ -exit2.c: In function 'l_exit_': conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] 94 | Integer i, me, nvecsA, nvecsB, linfo, id; | ^~~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~~~~ - | | | - | 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; - | ^~~~~~ -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 -mapdif1.c: In function 'mapdif1_': -mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 79 | Integer me; - | ^~ -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 -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; - | ^~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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); @@ -12645,12 +12679,6 @@ | | | | int Integer {aka long int} | %ld -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); | ~^ ~~ @@ -12676,47 +12704,69 @@ | | | | 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} -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} +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; + | ^~~~~~ +Compiling lu_mxm2.c... +Compiling mapdif.c... +Compiling mapdif1.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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~~~~ + | | | + | int Integer {aka long int} + | %ld +mapdif1.c: In function 'mapdif1_': +mapdif1.c:79:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 79 | Integer me; + | ^~ +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | 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 matmax.c... +Compiling mdif2b.c... +Compiling mdiff1.c... +Compiling mdiff2.c... +Compiling memreq.c... +Compiling memreq_f.c... +Compiling mgs5.c... +Compiling mxm25.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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.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; | ^~~~~~ @@ -12747,44 +12797,67 @@ 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, | ^~~~~~~~~ -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} -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} -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; - | ^~~~~~ +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... +Compiling ortho.c... +Compiling pdspevx.c... +Compiling pdspev_c.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... +Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +Compiling pmmlsl2.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 qsort.c... +Compiling pxerbla.c... pdspev_c.c: In function 'pdspev': pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); @@ -12853,48 +12926,10 @@ 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 pipe_fut.c... -Compiling pmmLSL.c... -Compiling pmmLUL.c... -Compiling pmmlsl2.c... -Compiling pxerbla.c... -Compiling qsort.c... -Compiling resid.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 residual.c... -Compiling sfnorm.c... -Compiling shellsort.c... -Compiling soluf.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; + | ^~~~~~ 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); @@ -12902,19 +12937,27 @@ | | | | int Integer {aka long int} | %ld -Compiling sonenorm.c... -Compiling sort.c... -Compiling soort.c... -Compiling sorteig.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, - | ^~~~~~ -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; - | ^~~~~ -pdspgv_c.c: In function 'pdspgv': +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} pdspevx.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 is a pointer to NULL. \n", | ~^ @@ -12935,6 +12978,37 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgvx.c: In function 'pdspgvx': +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} +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", + | ~^ + | | + | int + | %ld + 423 | 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} 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", | ~^ @@ -12945,6 +13019,16 @@ | ~~ | | | Integer {aka long int} +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", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} pdspevx.c:455:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 455 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -12955,6 +13039,80 @@ | ~~~~~~ | | | Integer {aka long int} +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | 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 +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; + | ^~~~~ +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 +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} +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:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | 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 pdspevx.c:482:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -12965,6 +13123,12 @@ | ~~ | | | 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 pdspevx.c:482:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 482 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -12981,15 +13145,43 @@ | | | | 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 pdspevx.c:523:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 523 | fprintf( stderr, " %s me = %d Insufficient workspace provided. \n", msg, me ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -Compiling tred22.c... -Compiling treesort3.c... -Compiling tresid.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 +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", | ~^ @@ -13000,6 +13192,12 @@ | ~~ | | | Integer {aka long int} +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 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", | ~^ @@ -13030,27 +13228,12 @@ | ~~~~~~ | | | Integer {aka long int} -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", - | ~^ - | | - | int +pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 937 | fprintf(stderr, " %s me = %d pstebz_ returned info = %d \n", msg, me, *info ); + | ~^ ~~ + | | | + | int Integer {aka long int} | %ld - 423 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -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", - | ~^ - | | - | int - | %ld - 423 | 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", | ~^ @@ -13071,127 +13254,28 @@ | ~~~~~~ | | | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | 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 -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} +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; + | ^~~~~~ 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 -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \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; - | ^~~~~ -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 -Compiling util.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 ); - | ~^ ~~ - | | | - | 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 -pdspevx.c:937:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 937 | fprintf(stderr, " %s me = %d pstebz_ 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 pdspevx.c:937:60: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 937 | fprintf(stderr, " %s me = %d pstebz_ 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 xerbla.c... -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ pdspevx.c:1068:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~ @@ -13204,7 +13288,6 @@ | | | | int Integer {aka long int} | %ld -pmmlsl2.c: In function 'pmmlsl2': pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; | ^~~~~~ @@ -13217,6 +13300,9 @@ pdspevx.c:288:42: warning: variable 'rmin' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ +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; + | ^~~~~ pdspevx.c:288:37: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~ @@ -13235,91 +13321,77 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ +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; | ^~~~~~~ pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] 90 | Integer me, isize, indx, nvecsA, nvecsB; | ^~~~~~ -pdsptri.c: In function 'pdsptri': -Compiling mapchk.c... -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} -pmmLSL.c: In function 'pmmLSL': -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} -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; - | ^~~~~~ -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 +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +Compiling residual.c... +Compiling sfnorm.c... +Compiling shellsort.c... +Compiling soluf.c... +Compiling sonenorm.c... +Compiling soort.c... +Compiling sort.c... +Compiling sorteig.c... +Compiling tred22.c... +Compiling treesort3.c... +Compiling tresid.c... +Compiling util.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, + | ^~~~~~ 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; | ^ -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; - | ^~~~~~ +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; + | ^~~~ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ +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; + | ^~~~ +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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 xerbla.c... +Compiling mapchk.c... Compiling pdiff.c... +Compiling pgexit.c... +Compiling pstebz10.c... +Compiling reducemap.c... +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it3.c... +Compiling peigs_tldlfact.c... +Compiling inv_it5.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++ ) @@ -13327,15 +13399,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -Compiling pgexit.c... -Compiling pstebz10.c... -Compiling reducemap.c... -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 pstebz11.c... -Compiling inv_it4.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=] 45 | fprintf(stdout, " processor %d \n", mxmynd_()); @@ -13353,44 +13416,57 @@ | ~~~~~ | | | Integer {aka long int} -Compiling inv_it5.c... -Compiling inv_it3.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; - | ^~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -Compiling peigs_tldlfact.c... -Compiling r_ritz.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; + | ^~~~~ +pstebz11.c:246:26: warning: variable 'reig' set but not used [-Wunused-but-set-variable] + 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; + | ^~~~ +pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 228 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ +pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^ +pstebz11.c:226:34: warning: unused variable 'ival' [-Wunused-variable] + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~ +pstebz11.c:225:20: warning: unused variable 'indx' [-Wunused-variable] + 225 | Integer indx, il, iu, ifakeme, itype, + | ^~~~ +pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] + 221 | char msg[35], *cptr; + | ^~~~ +pstebz10.c: In function 'pstebz10_': +pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] + 244 | DoublePrecision eps, tmp; + | ^~~ +pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~~~~ +pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] + 229 | DoublePrecision ulp, safemn, onenrm; + | ^~~ +pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] + 226 | Integer j, i, i1split, jsplit, blksz; + | ^ +pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] + 225 | nproc, msize, maxinfo, *i_work, *proclist; + | ^~~~~ Compiling clustrf5.c... -Compiling gdot.F... 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_it5.c: In function 'inv_it5': inv_it4.c:76:43: warning: variable 'indrv5' set but not used [-Wunused-but-set-variable] 76 | Integer indrv1, indrv2, indrv3, indrv4, indrv5; | ^~~~~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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 pdiff.c: In function 'pdiff': +inv_it5.c:72:23: warning: variable 'sep' set but not used [-Wunused-but-set-variable] + 72 | DoublePrecision xj, sep; + | ^~~ 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 ); | ~^ ~~ @@ -13424,89 +13500,49 @@ | | | | int Integer {aka long int} | %ld -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; - | ^~~ -pstebz10.c: In function 'pstebz10_': -pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] - 244 | DoublePrecision eps, tmp; - | ^~~ -pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~~~~ -pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] - 229 | DoublePrecision ulp, safemn, onenrm; - | ^~~ -pstebz10.c:226:11: warning: variable 'j' set but not used [-Wunused-but-set-variable] - 226 | Integer j, i, i1split, jsplit, blksz; - | ^ -pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 225 | nproc, msize, maxinfo, *i_work, *proclist; - | ^~~~~ -pstebz11.c: In function 'pstebz11_': -pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] - 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; - | ^~~~~ -pstebz11.c:246:26: warning: variable 'reig' set but not used [-Wunused-but-set-variable] - 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; - | ^~~~ -pstebz11.c:228:6: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] - 228 | nproc, msize, maxinfo, *i_work, *proclist; - | ^~~~~ -pstebz11.c:227:30: warning: unused variable 'k' [-Wunused-variable] - 227 | iii, m, nlow, me, ncol, k, nn_procs, - | ^ -pstebz11.c:226:34: warning: unused variable 'ival' [-Wunused-variable] - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~ -pstebz11.c:225:20: warning: unused variable 'indx' [-Wunused-variable] - 225 | Integer indx, il, iu, ifakeme, itype, - | ^~~~ -pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] - 221 | char msg[35], *cptr; - | ^~~~ -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; - | ^~~~ 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; + | ~~~~~~^~~~~~ +pstebz11.c:226:6: note: 'nhigh' was declared here + 226 | nhigh, numeig, irem, isize, ival, linfo, + | ^~~~~ +pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] + 496 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ +pstebz11.c:227:14: note: 'nlow' was declared here + 227 | iii, m, nlow, me, ncol, k, nn_procs, + | ^~~~ pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz10.c:223:5: note: 'nhigh' was declared here 223 | nhigh, numeig, isize, linfo, | ^~~~~ +Compiling r_ritz.c... pstebz10.c:512:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] 512 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ -pstebz11.c:496:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ +Compiling gdot.F... clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] 451 | sep = xj - xjm; | ~~~~^~~~~~~~~~ -pstebz11.c:226:6: note: 'nhigh' was declared here - 226 | nhigh, numeig, irem, isize, ival, linfo, - | ^~~~~ clustrf5.c:187:19: note: 'xjm' was declared here 187 | DoublePrecision xjm, eps1; | ^~~ -pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] - 496 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ -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; + | ^~~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/src/c' @@ -13600,6 +13636,11 @@ 84 | integer srcpos | ^ Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] +mxsubs.F:571:21: + + 571 | ireslt = mxwrit (data,isize,ito,itype) + | ^ +Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] mxcombv1.F:342:72: 342 | prtnr = nodel(prtlpos+1) @@ -13610,11 +13651,6 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here -mxsubs.F:571:21: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/peigs/ctof' @@ -13630,10 +13666,10 @@ Compiling pdspgvx_f.c... Compiling resid_f.c... Compiling residual_f.c... -Compiling sonenorm_f.c... Compiling tresid_f.c... -Compiling choleski_f.c... +Compiling sonenorm_f.c... Compiling inverse_f.c... +Compiling choleski_f.c... 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", @@ -13723,6 +13759,7 @@ | | | | int Integer {aka long int} | %ld +pdspgv_f.c: In function 'pdspgv_': 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", @@ -13734,17 +13771,6 @@ | ~~ | | | Integer {aka long int} -pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 171 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -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", | ~^ @@ -13755,12 +13781,6 @@ | ~~ | | | 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 ); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld 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", | ~^ @@ -13771,6 +13791,22 @@ | ~~~~~~ | | | Integer {aka long int} +pdspevx_f.c:170:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 170 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 171 | 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 ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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 ); | ~^ ~~ @@ -13832,8 +13868,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/bq' Compiling bq_input.F... Compiling bq_data.F... -Compiling bq_rtdb.F... Compiling bq_main.F... +Compiling bq_rtdb.F... Compiling bq_force.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -13884,14 +13920,6 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -13900,6 +13928,14 @@ 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +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-openmpi/src/cons' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libcons.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o @@ -13947,8 +13983,8 @@ Compiling cando_sp.F... Compiling exact_mem.F... Compiling exactd_mem.F... -Compiling int_1e3ov.F... Compiling int_1cg.F... +Compiling int_1e3ov.F... Compiling int_1estv.F... Compiling int_2e2c.F... Compiling int_2e3c.F... @@ -13961,29 +13997,37 @@ Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... -cando_sp.F:294:0: +Compiling int_l1eke.F... +Compiling int_l1eov.F... +Compiling int_l1epe.F... +int_2e2c.F:58:0: - 294 | #define USE_TEXAS + 58 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :11:0: note: this is the location of the previous definition -Compiling int_l1eke.F... -int_2e2c.F:58:0: +cando_sp.F:294:0: - 58 | #define USE_TEXAS + 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined :11:0: note: this is the location of the previous definition -Compiling int_l1eov.F... -Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... Compiling int_lgen1e.F... Compiling int_mem.F... Compiling int_mpolel.F... Compiling int_mpole.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 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_nint.F... Compiling int_pgen1e.F... Compiling int_projpole.F... @@ -13993,21 +14037,7 @@ Compiling intd_1eke.F... Compiling int_1er.F... Compiling intd_2e2c.F... -Compiling intd_2e4c.F... -Compiling intd_1e3ov.F... -Compiling intd_init.F... Compiling intd_2e3c.F... -Compiling intbd_init4c.F... -Compiling intbd_2e4c.F... -Compiling intbdd_init4c.F... -int_init.F:82:47: - - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 -...... - 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)). exact_mem.F:71:54: 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) @@ -14016,40 +14046,21 @@ 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 intd_2e4c.F... +Compiling intd_init.F... +Compiling intd_1e3ov.F... +Compiling intbd_init4c.F... +Compiling intbd_2e4c.F... +Compiling intbdd_init4c.F... Compiling intbdd_2e4c.F... Compiling intd_mpolel.F... Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... Compiling intdd_2e3c.F... +Compiling intdd_2e4c.F... Compiling intdd_init.F... Compiling intp_1eke.F... -Compiling intp_1eov.F... -Compiling intp_1epe.F... -Compiling intp_2e2c.F... -intbd_2e4c.F:283:29: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intbd_2e4c.F:293:32: - - 227 | call ycopy (numint,eri,1,scr,1) - | 2 -...... - 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 intp_2e3c.F... -Compiling intp_mpole.F... -Compiling intp_1e1cpe.F... -Compiling intp_2e3ct.F... -Compiling intp_mpolel.F... -Compiling intp_txyz.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -14074,10 +14085,24 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intpd_1e1cpe.F... -Compiling intpd_1eke.F... -Compiling intpd_1eov.F... -Compiling intpd_1epe.F... +Compiling intp_1eov.F... +intbd_2e4c.F:283:29: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 283 | call ycopy((12*nint_s),0.0d00,0,eri,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +intbd_2e4c.F:293:32: + + 227 | call ycopy (numint,eri,1,scr,1) + | 2 +...... + 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 intp_1epe.F... intbdd_2e4c.F:236:25: 236 | call ycopy (numint,eri,1,scr,1) @@ -14086,6 +14111,33 @@ 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 intp_2e2c.F... +Compiling intp_2e3c.F... +Compiling intp_mpole.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 intp_1e1cpe.F... +Compiling intp_2e3ct.F... +intdd_init.F:228:51: + + 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) + | 2 +...... + 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_mpolel.F... +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... Compiling intpd_2e3ct.F... @@ -14095,26 +14147,10 @@ Compiling int_1epvpe.F... Compiling int_1epxvpe.F... Compiling int_vstat1e.F... -intdd_init.F:228:51: - - 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) - | 2 -...... - 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 intdd_1eecp1.F... Compiling int_1eelec.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 int_giaoh11.F... Compiling int_giaoh01.F... +Compiling int_giaoh11.F... Compiling int_giaol10.F... Compiling int_giaos10.F... Compiling int_giaotv10.F... @@ -14126,8 +14162,8 @@ Compiling intd_1epot.F... Compiling intd_1epot_cosmo.F... Compiling int_veloc.F... -Compiling int_giaos100.F... Compiling int_angmom.F... +Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/api' Compiling int_hf1sp.F... @@ -14153,9 +14189,9 @@ Compiling hf3PEabc.F... Compiling hf3mkr.f... Compiling hf3pot.F... -Compiling defNxyz.F... Compiling getNxyz.F... Compiling matchNxyz.F... +Compiling defNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... @@ -14166,20 +14202,13 @@ Compiling hf3OIs.f... Compiling hfabc.f... Compiling hfctr3.f... -Compiling hferi.F... Compiling hferi_gen.F... +Compiling hferi.F... Compiling hfkei.f... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... -Compiling igamma.F... -Compiling hf_print.f... -Compiling hfreord_pq.f... -Compiling hf1_tran.F... -Compiling hf1_er.F... -Compiling hfnai_er.F... -Compiling case_impl.F... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -14190,6 +14219,13 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling igamma.F... +Compiling hf_print.f... +Compiling hfreord_pq.f... +Compiling hf1_tran.F... +Compiling hf1_er.F... +Compiling hfnai_er.F... +Compiling case_impl.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/int' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -14218,8 +14254,8 @@ Compiling nmcoef.F... Compiling int_norm_2c.F... Compiling int_chk_sum.F... -Compiling int_spcart.F... Compiling nmcoef2c.F... +Compiling int_spcart.F... int_spcart.F:824:39: 824 | call ycopy((ndima*(2*ls+1)*ngls),0.0d00,0,blockout,1) @@ -14433,42 +14469,6 @@ Compiling time.f... Compiling zeroint.F... Compiling missing.f... -Compiling texas_stubs.F... -Compiling uniq_pairs.F... -Compiling transfor.F... -Compiling gencon.f... -Compiling derivat.F... -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -14569,281 +14569,330 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -gencon.f:352:72: +Compiling texas_stubs.F... +Compiling uniq_pairs.F... +big_service.F:805:72: - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here +texas_stubs.F:7:0: + + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: + +note: this is the location of the previous definition +assemblx.F:1438:72: + + 1438 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: +assemblx.F:1456:72: - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 1456 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: +assemblx.F:1473:72: - 370 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + 1473 | * bl(indx), ijenx,klenx) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -big_service.F:805:72: +assemblx.F:1491:72: - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: + 1491 | * bl(indx), ijenx,klenx) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1506:72: - 805 | s=zero - | ^ -note: 'zero' was declared here -texas_hf.F:436:72: + 1506 | * bl(indx),ij3b,kl3b) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1519:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 1519 | * bl(indx), ij3b,kl3b) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1531:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 1531 | * bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1543:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 1543 | * bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1555:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 1555 | * bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1567:72: - 436 | * icspnl,jcspnl,kcspnl,lcspnl) + 1567 | * bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1582:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 1582 | * lck,lcij,bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1593:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 1593 | * lcl,lcij,bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1604:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 1604 | * lci,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1615:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 1615 | * lcj,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:1626:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 1626 | * lcij,lckl,bl(indx)) | 1 -Warning: Type mismatch in argument 'isupblk' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:680:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 680 | * bl(idx1),bl(indx), ijenx,klenx) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:470:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 698 | * bl(idx1),bl(indx), ijenx,klenx) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:698:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 698 | * bl(idx1),bl(indx), ijenx,klenx) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: - 470 | * bl(iqorder),bl(isblpoin) ) + 715 | * bl(idx2),bl(indx), ijenx,klenx) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:715:72: - 485 | * bl(iqorder),ngcont) + 715 | * bl(idx2),bl(indx), ijenx,klenx) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: - 485 | * bl(iqorder),ngcont) + 733 | * bl(idx2),bl(indx), ijenx,klenx) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:733:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 733 | * bl(idx2),bl(indx), ijenx,klenx) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: - 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) + 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:748:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 748 | * bl(idx1),bl(indx),ij3b,kl3b) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:761:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 761 | * bl(idx2),bl(indx), ij3b,kl3b) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:773:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 773 | * bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:785:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 785 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:504:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:797:72: - 512 | * bl(isbl_split),isplit ) + 797 | * bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 512 | * bl(isbl_split),isplit ) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 512 | * bl(isbl_split),isplit ) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:809:72: - 512 | * bl(isbl_split),isplit ) + 809 | * bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 512 | * bl(isbl_split),isplit ) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 512 | * bl(isbl_split),isplit ) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:512:72: +Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:824:72: - 512 | * bl(isbl_split),isplit ) + 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 512 | * bl(isbl_split),isplit ) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:835:72: - 521 | call blk_capab(nbl2,bl(npard),bl(isblsize),nquart,nquartot) + 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 1 -Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) -texas_hf.F:936:72: +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:846:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 937 | call tfer_i(bltxs(mxsize_R),blscr(mxsize), mxsize_S ) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:857:72: - 938 | call tfer_i(bltxs(mxpair_R),blscr(mxpair), mxpair_S ) + 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx1' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'idx2' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:868:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) | 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 'indx' at (1); passed REAL(8) to INTEGER(8) +assemblx.F:55:72: - 941 | * (bltxs(nblock1_back_R),blscr(nblock1_back), nblock1_back_S ) + 55 | * bl(ibuf2),bl(indx)) | 1 -Warning: Type mismatch in argument 'ib' at (1); passed REAL(8) to INTEGER(8) +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_calcint.F:102:72: 102 | call doblock2(ibl,bl(ijblock),idoit) @@ -14944,121 +14993,46 @@ 180 | * ibl,bl(ijblock),igo_back ) | 1 Warning: Type mismatch in argument 'ijblock' 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) 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) -assemblx.F:1456:72: - - 1456 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:1473:72: - - 1473 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:1491:72: - - 1491 | * bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1506:72: - - 1506 | * bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:1519:72: - - 1519 | * bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' 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) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1543:72: - - 1543 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' 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 'nkle' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1555:72: - - 1555 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1567:72: - - 1567 | * bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' 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 'nblok1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1582:72: - - 1582 | * lck,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' 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 'nqrt' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1593:72: - - 1593 | * lcl,lcij,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1604:72: - - 1604 | * lci,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1615:72: - - 1615 | * lcj,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:1626:72: - - 1626 | * lcij,lckl,bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:379:72: 379 | * isbl_size,isbl_point) @@ -15074,311 +15048,81 @@ 386 | * bl(ijpres2),bl(klpres2),bl(isymm),nblok1,nqrt) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:680:72: - - 680 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:698:72: - - 698 | * bl(idx1),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:715:72: - - 715 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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 'ijklpres' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:733:72: - - 733 | * bl(idx2),bl(indx), ijenx,klenx) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' 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) -assemblx.F:748:72: - - 748 | * bl(idx1),bl(indx),ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:761:72: - - 761 | * bl(idx2),bl(indx), ij3b,kl3b) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:773:72: - - 773 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:785:72: - - 785 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' 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 'idx1' 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) -assemblx.F:797:72: - - 797 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:809:72: - - 809 | * bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'indx' 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) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:824:72: - - 824 | * lck,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' 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) -assemblx.F:824:72: - - 824 | * lck,lcij,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:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:835:72: - - 835 | * lcl,lcij,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' 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) -assemblx.F:835:72: - - 835 | * lcl,lcij,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:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' 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) -assemblx.F:846:72: - - 846 | * lci,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:846:72: - - 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_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) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:857:72: - - 857 | * lcj,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' 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) -assemblx.F:857:72: - - 857 | * lcj,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_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) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx1' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 868 | * lcij,lckl,npij,npkl,bl(idx1),bl(idx2),bl(indx)) - | 1 -Warning: Type mismatch in argument 'idx2' at (1); passed REAL(8) to INTEGER(8) -assemblx.F:868:72: - - 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) 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) -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) spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' 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) spec_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_s' 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_calcint.F:1455:72: 1455 | * isbl_size,isbl_point) @@ -15414,6 +15158,26 @@ 897 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:1793:72: 1793 | * isbl_size,isbl_point) @@ -15424,16 +15188,6 @@ 1793 | * isbl_size,isbl_point) | 1 Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) -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) spec_calcint.F:1815:72: 1815 | * isbl_size,isbl_point) @@ -15454,201 +15208,306 @@ 1819 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'map_n0' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:348:72: +texas_hf.F:436:72: - 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:364:72: +Warning: Type mismatch in argument 'ncshell' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 364 | * bl(irhocpd_u),bl(icdnix_u),bl(ixqnx_u),bl(ixwq_u)) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:372:72: +Warning: Type mismatch in argument 'icstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 372 | * bl(ip1234),bl(iabcd),bl(ihabcdx) ) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) -trobsa.F:382:72: +Warning: Type mismatch in argument 'jcstxs' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:436:72: - 382 | * bl(iwt0),bl(iwt0_u),lnij,lnkl) + 436 | * icspnl,jcspnl,kcspnl,lcspnl) | 1 -Warning: Type mismatch in argument 'iq_u' at (1); passed REAL(8) to INTEGER(8) +Warning: Type mismatch in argument 'kcstxs' 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) +texas_hf.F:436:72: + + 436 | * icspnl,jcspnl,kcspnl,lcspnl) + | 1 +Warning: Type mismatch in argument 'lcstxs' 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) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klblock' 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_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) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'ijpres2' 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_p' 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) +texas_hf.F:470:72: + + 470 | * bl(iqorder),bl(isblpoin) ) + | 1 +Warning: Type mismatch in argument 'klpres2' 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_calcint.F:1241:72: 1241 | * bl(map_n0), nbls_n0) | 1 Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:1241:72: +texas_hf.F:470:72: - 1241 | * bl(map_n0), nbls_n0) + 470 | * bl(iqorder),bl(isblpoin) ) | 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 'isupblk' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'npar' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 470 | * bl(iqorder),bl(isblpoin) ) | 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 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 122 | * bl(mxsize),bl(mxpair)) | 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 'mxsize' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:1241:72: - 2234 | * bl(map_ij),bl(map_kl) ) + 1241 | * bl(map_n0), nbls_n0) | 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 'map_n0' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:122:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 122 | * bl(mxsize),bl(mxpair)) | 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 'mxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 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 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -amshift.F:82:72: +Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:141:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:470:72: - 141 | * bl(indxx),lni*lnj,lnk*lnl) + 470 | * bl(iqorder),bl(isblpoin) ) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:168:72: +Warning: Type mismatch in argument 'isbl_p' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 168 | * bl(indxx),lni,lnj,lnk,lnl) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:180:72: +Warning: Type mismatch in argument 'itxspnl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:485:72: - 180 | * bl(indxx),lni,lnj,lnk,lnl) + 485 | * bl(iqorder),ngcont) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:195:72: +Warning: Type mismatch in argument 'iqorder' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 195 | * bl(indxx),lni,lnj,lnk,lnl) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:219:72: +Warning: Type mismatch in argument 'isbl_size' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:493:72: - 219 | * bl(indxx),lni,lnj,lnk,lnl) + 493 | call supblks_point(nsupblk,bl(isblsize),bl(isblpoint)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:251:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 251 | * bl(indxx),lni,lnj,lnk,lnl) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:299:72: +Warning: Type mismatch in argument 'maxsize' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 299 | * bl(indxx),lni,lnj,lnk,lnl) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -amshift.F:341:72: +Warning: Type mismatch in argument 'maxpair' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 341 | * bl(indxx),lni,lnj,lnk,lnl) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:84:72: +Warning: Type mismatch in argument 'ijblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 84 | * bl(nblock1),nbl1,nbl2,nbl4) + 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) -spec_block.F:94:72: +Warning: Type mismatch in argument 'klblock' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 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) -spec_block.F:94:72: +texas_hf.F:504:72: - 94 | call make_nblock1_back(ncs,nbl1,bl(nblock1),bl(nblock1_back)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'nblock1_back' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:114:72: +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 2234 | * bl(map_ij),bl(map_kl) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' 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:114:72: +texas_hf.F:504:72: - 114 | call blk_pairs(nbl1,nbl2,bl(nblock1),bl(npard)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'isbl_point' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 122 | * bl(mxsize),bl(mxpair)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'kl_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_block.F:41:72: - 122 | * bl(mxsize),bl(mxpair)) + 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:122:72: +spec_calcint.F:2234:72: - 122 | * bl(mxsize),bl(mxpair)) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:122:72: +Warning: Type mismatch in argument 'map_ij' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 122 | * bl(mxsize),bl(mxpair)) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'mxpair' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'ijpres2' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:2234:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 2234 | * bl(map_ij),bl(map_kl) ) | 1 -Warning: Type mismatch in argument 'nblock1' at (1); passed REAL(8) to INTEGER(8) -spec_block.F:41:72: +Warning: Type mismatch in argument 'map_kl' at (1); passed REAL(8) to INTEGER(8) +texas_hf.F:504:72: - 41 | call block_info(inx,bl(nblock1),bl(npard),nbl2) + 504 | * bl(ijpres2),bl(klpres2),bl(isblsize),bl(isbl_part)) | 1 -Warning: Type mismatch in argument 'npar' at (1); passed REAL(8) to INTEGER(8) +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) 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) +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) 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) +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: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_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nkbl' 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) 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) +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) +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) +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_block.F:1632:72: 1632 | * bl(nklbd),bl(nkled)) @@ -15659,11 +15518,138 @@ 1632 | * bl(nklbd),bl(nkled)) | 1 Warning: Type mismatch in argument 'nklb' 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:41:72: + + 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'mxsize' 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) +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) +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) +Compiling transfor.F... +Compiling gencon.f... precalc2.F:34:72: 34 | * nij_uniqe,bl(ij_uniqe_p) ) @@ -15744,6 +15730,24 @@ 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) +Compiling derivat.F... +Compiling convert.f... +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 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 test_calc2.f... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -15782,6 +15786,38 @@ 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 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) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -16036,11 +16072,6 @@ 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_integral.F... -Compiling ecp_matpi.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -16049,57 +16080,61 @@ 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_int0.F... +Compiling ecp_int1.F... +Compiling ecp_integral.F... +Compiling ecp_int2.F... +ecp_c2snorm.F:42:72: + + 42 | wa = wa/sqrt(wb*wc) + | ^ +Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +ecp_c2snorm.F:20:25: + + 20 | double precision wa,wb,wc,zero,half + | ^ +note: 'wa' was declared here +Compiling ecp_matpi.F... Compiling ecp_matpr.F... Compiling ecp_radint0.F... Compiling ecp_radint1.F... Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... -Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... Compiling ecp_t1_Q0asy.F... +Compiling ecp_s2cnorm.F... Compiling ecp_t1_Q0int.F... Compiling ecp_t1_Q0pow.F... Compiling ecp_t1_Q1asy.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... -Compiling ecp_t2_init0.f... Compiling ecp_t1_Q2int.F... Compiling ecp_t2_ghq.F... -Compiling ecp_t2_init2.F... +Compiling ecp_t2_init0.f... Compiling ecp_t2_init1.f... +Compiling ecp_t2_init2.F... Compiling ecp_t2_p0pow.F... Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:25: - - 20 | double precision wa,wb,wc,zero,half - | ^ -note: 'wa' was declared here Compiling ecp_local0.F... Compiling ecp_local1.F... -Compiling ecp_locint1.F... Compiling ecp_local2.F... +Compiling ecp_locint1.F... Compiling ecp_skipint.F... -Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3asy.F... +Compiling ecp_t1_Q3int.F... Compiling ecp_t1_Q3pow.F... Compiling ecp_t1_Q4int.F... -Compiling ecp_t2_init4.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_hessian.F... -Compiling ecp_grad_a.F... Compiling ecp_gradient.F... +Compiling ecp_grad_a.F... Compiling ecp_grad_b.F... +Compiling ecp_hessian.F... Compiling ecp_int2_k.F... -Compiling ecp_local2_k.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -16110,6 +16145,7 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here +Compiling ecp_local2_k.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/ecp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwints.lock @@ -16128,8 +16164,8 @@ Compiling hnd_root5.F... Compiling hnd_droot.F... Compiling hnd_1emem.F... -Compiling hnd_init.F... Compiling hnd_set_acc.F... +Compiling hnd_init.F... Compiling hnd_stvint.F... Compiling hnd_sxyz.F... Compiling hnd_txyz.F... @@ -16143,6 +16179,21 @@ Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... Compiling hnd_initdd.F... +hnd_sxyz.F:18:52: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:56: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:60: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... Compiling hnd_hlfd_ij.F... @@ -16158,32 +16209,12 @@ Compiling hnd_giaobq10.F... Compiling hnd_giao_init.F... Compiling hnd_giao_1emem.F... -Compiling hnd_giagnm.F... Compiling hnd_giao_2emem.F... +Compiling hnd_giagnm.F... Compiling hnd_giaspd.F... -hnd_sxyz.F:18:52: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:56: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:60: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_oechrg.F... Compiling hnd_jkbcdf.F... +Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... -Compiling hnd_pso.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -16280,10 +16311,15 @@ 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_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_jkwrys.F... +Compiling hnd_spdgia.F... +Compiling hnd_pso.F... Compiling hnd_ops.F... +Compiling hnd_dso.F... Compiling hnd_wleg.F... Compiling hnd_herxyz.F... -Compiling hnd_dso.F... Compiling hnd_init_1eelec.F... Compiling hnd_init_dso.F... Compiling hnd_init_1emtpl.F... @@ -16308,8 +16344,8 @@ Compiling rel_input.F... Compiling modelpotential_input.F... Compiling set_modelpotential_params.F... -Compiling get_modelpotential_params.F... Compiling calc_modelpotential.F... +Compiling get_modelpotential_params.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/NWints/rel' rel_input.F:80:64: @@ -16325,10 +16361,6 @@ Compiling rel_pot.F... Compiling rel_pot2.F... Compiling rel_2e4c_sf.F... -Compiling rel_LLSS.F... -Compiling rel_SSLL.F... -Compiling rel_SSSS.F... -Compiling rel_init_con.F... rel_onel.F:9:19: 9 | c:tex- \nonumber \\ @@ -16337,6 +16369,10 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_LLSS.F... +Compiling rel_SSLL.F... +Compiling rel_SSSS.F... +Compiling rel_init_con.F... Compiling dmd_input.F... Compiling zora_input.F... Compiling x2c_input.F... @@ -16344,7 +16380,6 @@ Compiling rel_oneld_cosmo.F... Compiling rel_2e4cd_sf.F... Compiling rel_LLSSd.F... -Compiling rel_SSLLd.F... rel_oneld.F:9:19: 9 | c:tex- \nonumber \\ @@ -16353,7 +16388,6 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -Compiling rel_SSSSd.F... rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ @@ -16362,6 +16396,8 @@ 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space +Compiling rel_SSLLd.F... +Compiling rel_SSSSd.F... rel_oneld_cosmo.F:115:17: 115 | logical doV ! compute potential (True/False) @@ -16432,21 +16468,17 @@ Compiling pdfded.F... Compiling tracd.F... Compiling cmergd.F... -Compiling densid.F... Compiling densid_z.F... +Compiling densid.F... Compiling oeigd.F... -Compiling shalfd.F... -Compiling trafsd.F... Compiling creded.F... +Compiling trafsd.F... +Compiling shalfd.F... Compiling square.F... Compiling tramad.F... Compiling datoms.F... Compiling guess_mem.F... Compiling starcd.F... -Compiling writel.F... -Compiling printbasis.F... -Compiling atscf_ecp.F... -Compiling atscf_atscf.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -16455,6 +16487,10 @@ 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 writel.F... +Compiling printbasis.F... +Compiling atscf_ecp.F... +Compiling atscf_atscf.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -16489,36 +16525,31 @@ Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... -Compiling schwarz_tidy.F... Compiling ga_orth_mos.F... Compiling int2e_balance.F... -Compiling vectors.F... +Compiling schwarz_tidy.F... Compiling scf_sym_scr.F... +Compiling vectors.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... +vectors_inp.F:234:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +vectors_inp.F:248:51: + + 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) + | 2 +...... + 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)). Compiling matrix_exp.F... Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -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... -Compiling fock_2e_a.F... -Compiling print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... -Compiling rohf_k2cf.F... -Compiling rohf_canon.F... -Compiling rohf_wrap.F... -Compiling rohf_precon.F... scf_input.F:52:60: 43 | if (.not. rtdb_put(rtdb, 'scf:thresh', mt_dbl, 1, conv)) @@ -16535,25 +16566,7 @@ 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)) - | 2 -...... - 234 | if (.not. rtdb_put(rtdb, test, mt_int, 1, nfrag)) call errquit - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -vectors_inp.F:248:51: - - 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) - | 2 -...... - 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)). -Compiling rohf_step.F... -Compiling rohf_shift.F... -Compiling rohf_rotate.F... +Compiling schwarz_max.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -16562,23 +16575,9 @@ 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)). -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 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 scf_get_info.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 movecs_proj.F... +Compiling movecs_rotate.F... +Compiling movecs_molden.F... scf.F:193:9: 191 | & cam_exch)) cam_exch=.false. @@ -16595,6 +16594,49 @@ 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 ao_fock_2e.F... +Compiling movecs_lock.F... +Compiling fock_2e.F... +Compiling fock_2e_et.F... +Compiling fock_2e_a.F... +Compiling print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... +Compiling fock_2e_cdf.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) +mull_pop.F:162:44: + + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 +...... + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 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)). +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 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_get_blk.F... +Compiling scf_vec_guess.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -16643,16 +16685,19 @@ 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 rohf.F... +Compiling rohf_nr_sol.F... +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... +Compiling scf_get_info.F... Compiling rohf_hscale.F... -Compiling rohf_hxx.F... Compiling fock_2e_file.F... -Compiling rohf_fock.F... -Compiling scf_movecs.F... -Compiling rohf_fock2g.F... -Compiling rohf_h1e.F... -Compiling rohf_h2e.F... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... +Compiling rohf_hxx.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -16749,11 +16794,14 @@ 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_fock.F... +Compiling rohf_fock2g.F... +Compiling scf_movecs.F... +Compiling rohf_h1e.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... Compiling movecs_phase.F... -Compiling riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -16802,38 +16850,6 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling do_riscf.F... -Compiling riscf_trans.F... -Compiling rohf_scat.F... -Compiling riscf_dovecs.F... -Compiling fock_2e_rep.F... -Compiling uhf_hessv2.F... -Compiling uhf.F... -Compiling uhf_hessv.F... -Compiling print_integ_list.F... -Compiling riscf_square.F... -mull_pop.F:162:44: - - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 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 print_1eints.F... -Compiling riscf_io.F... -Compiling movecs_pr_anal.F... -Compiling rohf_diis.F... -Compiling rohf_lagr.F... -Compiling rhf_fock.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -16842,6 +16858,19 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling riscf_fock.F... +Compiling riscf_init.F... +Compiling riscf_list.F... +Compiling riscf_tidy.F... +rohf_wrap.F:209:58: + + 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 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 riscf_trans.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -16874,9 +16903,6 @@ 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 multipole.F... -Compiling movecs_frag.F... -Compiling ga_mat_to_vec.F... scf_movecs.F:94:40: 16 | $ g_movecs)) @@ -16885,37 +16911,12 @@ 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 int_dip_ga.F... -Compiling localize.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)). -rohf_wrap.F:209:58: - - 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 -...... - 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 fock_xc.F... -Compiling fock_j_fit.F... -Compiling rohf_jkfac.F... -Compiling uhf_jkfac.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 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_hessv3.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... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -16996,7 +16997,6 @@ 515 | $ 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 ga_get2eri.F... rohf_hessv2.F:532:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -17029,7 +17029,43 @@ 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 fock_2e_cam.F... +Compiling uhf_hessv2.F... +Compiling print_integ_list.F... +Compiling print_1eints.F... +Compiling riscf_square.F... +Compiling riscf_io.F... +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)). +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 movecs_pr_anal.F... +Compiling rohf_lagr.F... +Compiling rohf_diis.F... +riscf_square.F:75:57: + + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) + | 2 +...... + 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 rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... rohf_scat.F:124:35: 109 | if (.not.int_normalize(rtdb,basis)) @@ -17070,17 +17106,21 @@ 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 scf_frozemb.F... -Compiling print_integrals.F... -Compiling rohf_hessv2_ext.F... -Compiling uhf_hessv2_ext.F... -Compiling rohf_hessv3_ext.F... -Compiling uhf_precond_ext.F... -Compiling scf_dump_evp_input.F... -Making all in fast -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' -Compiling cosmo_fock.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling rohf_jkfac.F... +Compiling uhf_jkfac.F... +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 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 rohf_hessv3.F... +Compiling fock_2e_cam.F... fock_j_fit.F:17:45: 17 | call fock_j_fit_gen(nmat, g_dens, g_j, 0d0, .false., .true.) @@ -17136,22 +17176,34 @@ 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) -movecs_frag.F:84:63: +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +Compiling rohf_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... +rohf_diis.F:164:23: - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 + 164 | $ g_movecs, 0.d0, g_tmp ) + | 1 ...... - 84 | $ call errquit('movecs_fragment: GA for frag MOs', nmo_frag, - | 1 + 414 | $ g_tmp2, 0.d0, g_tmp1 ) + | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_get_info.F:363:58: +Compiling uhf_hessv2_ext.F... +rohf_diis.F:167:54: - 363 | if (.not. rtdb_get(rtdb, 'fock:task_bf', MT_INT, 1, task_bf)) - | 1 + 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, + | 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)). + 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rohf_diis.F:174:34: + + 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 uhf_precond_ext.F... fock_2e_cam.F:118:49: 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -17200,27 +17252,67 @@ 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) -rohf_diis.F:164:23: - - 164 | $ g_movecs, 0.d0, g_tmp ) - | 1 +Compiling scf_dump_evp_input.F... +Compiling cosmo_fock.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' +vectors.F:1308:40: + + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 414 | $ g_tmp2, 0.d0, g_tmp1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rohf_diis.F:167:54: + 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: - 167 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs, - | 1 + 1156 | ierr = eaf_write(unitno, offset, len1,lgth) + | 2 ...... - 413 | call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_fock, - | 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) -rohf_diis.F:174:34: +vectors.F:851:22: - 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) + 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)). +Making all in fast +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -17274,16 +17366,6 @@ 69 | $ pflg, g_movecs, oskel, noskew, | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:88:11: - - 88 | & g_movecs, - | 1 -Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -rohf_hessv3_ext.F:429:11: - - 429 | & g_movecs, ! in : MO coefficients - | 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) @@ -17362,62 +17444,16 @@ 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) -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: +rohf_hessv3_ext.F:88:11: - 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: + 88 | & g_movecs, + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) +rohf_hessv3_ext.F:429:11: - 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)). + 429 | & g_movecs, ! in : MO coefficients + | 1 +Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -17506,26 +17542,26 @@ 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 fock_2e_task.F... -Compiling fock_2e_slab.F... -Compiling fock_2e_lab.F... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' -Compiling fock_labscal.F... -Compiling fock_2e_c.F... -Compiling fock_scale.F... -Compiling fock_densc.F... -Compiling schwarz_atom.F... uhf_hessv2_ext.F:4115:72: 4115 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) -Compiling comp4_ext.F... uhf_hessv2_ext.F:2779:72: 2779 | & GA_ERR) | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling fock_2e_task.F... +Compiling fock_2e_slab.F... +Compiling fock_2e_lab.F... +Compiling fock_labscal.F... +Compiling fock_2e_c.F... +Compiling fock_scale.F... +Compiling fock_densc.F... +Compiling schwarz_atom.F... +Compiling comp4_ext.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf/fast' Compiling schwarz_sh.F... Compiling int2e_file.F... Compiling ao_replicated.F... @@ -17583,6 +17619,16 @@ Compiling newfmm.F... Compiling potential.F... Compiling sint.F... +vsint.F:999:72: + + 999 | n4=n5 + | ^ +Warning: 'n5' is used uninitialized [-Wuninitialized] +vsint.F:999:11: + + 999 | n4=n5 + | ^ +note: 'n5' was declared here sint.F:146:72: 146 | CALL RFFTI1(N,WSAVE(N+1),WSAVE(2*N+1)) @@ -17623,16 +17669,6 @@ 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) -vsint.F:999:72: - - 999 | n4=n5 - | ^ -Warning: 'n5' is used uninitialized [-Wuninitialized] -vsint.F:999:11: - - 999 | n4=n5 - | ^ -note: 'n5' was declared here newfmm.F:1152:26: 999 | call ifill(ncells,.false.,log_mb(k_probe),1) @@ -17649,6 +17685,22 @@ 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)). +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 @@ -17669,23 +17721,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -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)). -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -17696,6 +17731,7 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -17930,6 +17966,14 @@ 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) @@ -17959,14 +18003,6 @@ 374 | $ nsym, sym_lo, sym_hi) | 1 Warning: Type mismatch in argument 'work' at (1); passed REAL(8) to INTEGER(8) -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)). Compiling moints_cutil.c... Compiling moints_aodisk.F... Compiling moints_2x.F... @@ -18124,8 +18160,8 @@ Compiling tol_inp.F... Compiling grid_inp.F... Compiling xc_inp.F... -Compiling conv_inp.F... Compiling cdft_inp.F... +Compiling conv_inp.F... Compiling occup_input.F... tol_inp.F:70:57: @@ -18271,6 +18307,14 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +xc_inp.F:4094:55: + + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 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)) @@ -18287,14 +18331,6 @@ 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)) - | 2 -...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/input_dft' 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_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o @@ -18325,18 +18361,13 @@ Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/scf_dft' -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_nwmolden.F:98:30: +dft_frac_mo.F:59:9: - 57 | call ga_brdcst(2020, io_res, inntsize, 0) - | 2 + 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) + | 2 ...... - 98 | call ga_brdcst(1984, eval, ispin, 0) - | 1 + 59 | & dbl_mb(k_occ)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). dft_fockbld.F:125:42: @@ -18386,14 +18417,35 @@ 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)). -dft_frac_mo.F:59:9: +dft_nwmolden.F:98:30: - 44 | loccup = rtdb_get(rtdb,'focc:occup',mt_int,2,nfocc_in) ! read both nfocc_in(1) and nfocc_in(2) - | 2 + 57 | call ga_brdcst(2020, io_res, inntsize, 0) + | 2 ...... - 59 | & dbl_mb(k_occ)) - | 1 + 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)). +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_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_scfutil.F:109:72: 109 | & 1, 1, nbf_ao, 1, 1) @@ -18415,22 +18467,6 @@ 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_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_scf.F:276:43: 266 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -18611,6 +18647,14 @@ 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)). +dft_uks_energy.F:331:49: + + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 +...... + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_energy.F:108:45: 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -18627,14 +18671,6 @@ 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)). -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -18736,20 +18772,6 @@ 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... -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... -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling getv_coul_cd.F... -Compiling xc_exso.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -18814,14 +18836,10 @@ 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) -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_dftxc.F... +Compiling sym_mo_adapt_so.F... +Compiling sym_char_tab_so.F... +Compiling scf_sym_adap_so.F... dft_gradients_so.F:486:34: 484 | call intdd_init(rtdb,2,nmo) @@ -18838,6 +18856,12 @@ 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 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... +Compiling grad_dens_so2.F... grad_force_so.F:269:63: 267 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -18846,13 +18870,6 @@ 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)). -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 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) movecs_anal_so.F:464:49: 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, @@ -18869,6 +18886,7 @@ 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 dft_scf_utils_so.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -18917,6 +18935,24 @@ 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 dft_frac_mo_so.F... +Compiling xc_exso.F... +Compiling getv_coul_cd.F... +sym_mo_adapt_so.F:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 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) +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)). vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -19036,8 +19072,8 @@ Compiling setACmat.F... Compiling xc_becke88.F... Compiling xc_dirac.F... -Compiling xc_bnl.F... Compiling xc_dirac_screened.F... +Compiling xc_bnl.F... Compiling xc_fitv.F... Compiling xc_hfexch.F... Compiling xc_lebedev.F... @@ -19051,29 +19087,6 @@ Compiling xc_vwn_1.F... Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... -Compiling xc_vwn_3.F... -Compiling xc_vwn_4.F... -Compiling xc_vwn_5.F... -Compiling xc_eval_fnl.F... -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_mitani.F... -Compiling xc_murakn.F... -Compiling xc_mitani_dmr.F... -Compiling xc_gill96.F... -Compiling xc_cpkzb99.F... -Compiling xc_xpkzb99.F... -Compiling xc_signf.F... -Compiling xc_xmpw91.F... -Compiling xc_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... xc_eval_basis.F:2530:20: 1031 | call ycopy(nq, drad, 1, chi, 1) @@ -19082,7 +19095,11 @@ 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_sic.F... +Compiling xc_vwn_3.F... +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, @@ -19093,30 +19110,13 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -Compiling localize_sic.F... -Compiling xc_optx.F... -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_xvs98.F... -Compiling xc_xpw6.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -Compiling xc_cm06.F... -Compiling xc_spbe96.F... -Compiling xc_kt1.F... -Compiling xc_ssbD_1.F... -Compiling xc_s12x.F... -Compiling xc_cams12x.F... -Compiling xc_camb88.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... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -19157,7 +19157,82 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -Compiling xc_att_xc.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... +Compiling xc_xtpss03.F... +xc_pbe96.F:1424:72: + + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +Compiling xc_sic.F... +Compiling localize_sic.F... +Compiling xc_optx.F... +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... +Compiling xc_xvs98.F... +Compiling xc_cvs98.F... +Compiling xc_xm06.F... +Compiling xc_cm06.F... +Compiling xc_spbe96.F... +Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... +Compiling xc_s12x.F... +Compiling xc_cams12x.F... +Compiling xc_camb88.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -19268,17 +19343,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... -Compiling hse08fx.F... -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xsogga.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... -Compiling xc_cm11.F... -Compiling xc_csogga.F... xc_cm05.F:350:72: 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) @@ -19319,10 +19383,50 @@ 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css | ^ note: 'sss4' was declared here -Compiling steric_energy.F... -xc_pbe96.F:1424:72: +Compiling xc_att_xc.F... +xc_cm05.F:220:72: - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:41: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^ +note: 'sopp1' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:47: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^ +note: 'sopp2' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:54: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^ +note: 'sopp3' was declared here +xc_cm05.F:220:72: + + 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + | ^ +Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:82:61: + + 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 + | ^ +note: 'sopp4' was declared here +xc_pbe96.F:1420:72: + + 1420 | Ec = Ec+nepsc*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:26: @@ -19360,48 +19464,64 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here -xc_cm05.F:220:72: +xc_pbe96.F:1169:72: - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + 1169 | D + d3fAtnumdt2dA/fAtden | ^ -Warning: 'sopp1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:41: +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^ -note: 'sopp1' was declared here -xc_cm05.F:220:72: + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + 1169 | D + d3fAtnumdt2dA/fAtden | ^ -Warning: 'sopp2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:47: +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:40: - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^ -note: 'sopp2' was declared here -xc_cm05.F:220:72: + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + 1085 | fAtden3 = fAtden2*fAtden | ^ -Warning: 'sopp3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:54: +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:30: - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^ -note: 'sopp3' was declared here -xc_cm05.F:220:72: + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: - 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) + 1169 | D + d3fAtnumdt2dA/fAtden | ^ -Warning: 'sopp4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:82:61: +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: - 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 - | ^ -note: 'sopp4' was declared here -Compiling xc_3rd_deriv.F... -Compiling xc_xpw86.F... + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here +Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... +Compiling xc_xwpbe.F... +Compiling hse08fx.F... +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 @@ -19512,6 +19632,12 @@ 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 | ^ note: 'cxb5' was declared here +Compiling xc_xmn15.F... +Compiling xc_csogga.F... +Compiling xc_cm11.F... +Compiling steric_energy.F... +Compiling xc_3rd_deriv.F... +Compiling xc_xpw86.F... xc_csogga.F:65:31: 65 | double precision CcA(0:5),CcB(0:5) @@ -19609,20 +19735,8 @@ Compiling ts_vw.F... Compiling xc_xn12.F... Compiling xc_xscan.F... -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... Compiling xc_cscan.F... -Compiling xc_xr2scan.F... -Compiling xc_xr2scanl.F... -Compiling xc_cr2scanl.F... -Compiling xc_hcth_extra.F... -Compiling xc_cr2scan.F... -Compiling xc_rhogen_adft.F... -Compiling xc_tabcd_adft.F... -Compiling xc_vdw_main.F... -Compiling xc_vdw_util.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 @@ -19783,6 +19897,16 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here +Compiling xc_cscanl.F... +Compiling ts_pc.F... +xc_xdm.F:29:56: + + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 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)). xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -19943,14 +20067,8 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 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_xncap.F... +Compiling xc_xr2scan.F... xc_cscan.F:341:72: 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) @@ -20011,6 +20129,12 @@ 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... +Compiling xc_hcth_extra.F... +Compiling xc_rhogen_adft.F... +Compiling xc_tabcd_adft.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -20041,6 +20165,8 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here +Compiling xc_vdw_main.F... +Compiling xc_vdw_util.F... xc_vdw_main.F:516:53: 479 | if (.not.rtdb_get(rtdb,'dft:ivdw',MT_INT,1,ivdw)) @@ -20049,96 +20175,6 @@ 516 | if (.not.rtdb_get(rtdb,'dft:vdwalpha',MT_DBL,1,alpha)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -xc_pbe96.F:1420:72: - - 1420 | Ec = Ec+nepsc*qwght(n)*fac - | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: - - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: - - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: - - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: - - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: - - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: - - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: - - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: - - 1085 | fAtden3 = fAtden2*fAtden - | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: - - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: - - 1169 | D + d3fAtnumdt2dA/fAtden - | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: - - 1181 | B (fAtden4) - | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: - - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/xc' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwdft.lock @@ -20262,8 +20298,8 @@ Compiling grid_checks.F... Compiling grid_balance.F... Compiling grid_rtrunc.F... -Compiling grid_atom_type_info.F... Compiling grid_setquad.F... +Compiling grid_atom_type_info.F... Compiling grid_setrad.F... Compiling grid_setang.F... Compiling grid_invariant.F... @@ -20278,12 +20314,6 @@ 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... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -20308,14 +20338,28 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grid_init.F:83:22: +Compiling grid_finpts.F... +Compiling grid_init.F... +Compiling grid_loop.F... +Compiling grid_xcfit.F... +grid_invariant.F:235:19: - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 ...... - 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Compiling dftg_loop.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/grid' grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -20332,22 +20376,14 @@ 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)). -grid_invariant.F:235:19: +grid_init.F:83:22: - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 ...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -20398,35 +20434,6 @@ 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)). -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_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -20491,14 +20498,35 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_quadv0a.F:237:34: +grid_quadv0.F:463:72: - 237 | call ga_dgop(Msg_Excrho, StericEnergyTotal , 1, '+') ! sum energy over all nodes - | 1 + 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 ...... - 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) + 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_sswold.F:91:72: 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 @@ -20509,6 +20537,14 @@ 36 | double precision ass,distnc,distnn,wsum | ^ note: 'ass' was declared here +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 @@ -20652,6 +20688,22 @@ 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)) @@ -20684,22 +20736,6 @@ 657 | 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) -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)). Compiling dftg_cdfit.F... Compiling dftg_quadv0b.F... Compiling dftg_grad2.F... @@ -20776,18 +20812,6 @@ Compiling tddft_fold.F... 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... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -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_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -20804,6 +20828,31 @@ 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)). +Compiling tddft_civecs_phase.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_energy.F:163:54: + + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_energy.F:308:56: + + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 +...... + 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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -20876,6 +20925,13 @@ 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) +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... +Compiling tddft_s2.F... +Compiling tddft_simpleso.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... tddft_davidson.F:262:51: 254 | if (.not.rtdb_get(rtdb,'tddft:check',mt_log,1,lcheck)) @@ -20884,6 +20940,10 @@ 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_dipole.F... +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_analysis.F:241:46: 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) @@ -20916,30 +20976,6 @@ 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) -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)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 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_restart.F:94:42: 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) @@ -20964,7 +21000,7 @@ 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_lanczos.F:144:10: +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -20972,7 +21008,7 @@ 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 @@ -20980,7 +21016,7 @@ 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)). -tddft_lanczos_tda.F:144:10: +tddft_lanczos.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -20988,7 +21024,7 @@ 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 @@ -21021,51 +21057,13 @@ Compiling tddft_grad_load_mo.F... Compiling tddft_grad_load_xy.F... Compiling tddft_grad_tp.F... -tddft_grad_init.F:179:56: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -tddft_grad_init.F:201:53: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_grad_init.F:412:24: - - 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) - | 2 -...... - 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_r.F... Compiling tddft_grad_trans_ao2mo.F... Compiling tddft_grad_mat_to_vec.F... Compiling tddft_grad_solve.F... -Compiling tddft_grad_epsilon.F... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... -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... tddft_gradient.F:154:55: 143 | $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) @@ -21074,6 +21072,14 @@ 154 | if (rtdb_get(rtdb,'tddft_grad:debug', mt_log, 1, odebug)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +tddft_grad_input.F:45:19: + + 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) + | 2 +...... + 45 | & 1,solve_thresh)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). tddft_gradient.F:475:61: 206 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -21090,28 +21096,39 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling tddft_grad_compute_energy.F... -Compiling tddft_grad_anti_symmetrize.F... -tddft_grad_input.F:45:19: +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... +tddft_grad_init.F:179:56: - 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) - | 2 + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 ...... - 45 | & 1,solve_thresh)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling tddft_grad_gxc.F... -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... -Compiling tddft_grad_dxcdmat.F... -Compiling tddft_grad_dfxc.F... -Compiling tddft_grad_quadv0b.F... -Compiling tddft_grad_dvxc.F... + 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +tddft_grad_init.F:201:53: + + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 +...... + 201 | if (.not.rtdb_get(rtdb,'dft:delta_ac',mt_dbl,1,shift)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_grad_init.F:412:24: + + 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) + | 2 +...... + 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_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... tddft_grad_solve_product.F:125:19: 91 | call ga_zero(g_x_3d_ao) @@ -21128,6 +21145,20 @@ 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_grad_1e.F... +Compiling tddft_grad_grad_2e.F... +Compiling tddft_grad_print_result.F... +Compiling tddft_grad_make_2pdm.F... +Compiling tddft_grad_print_array.F... +Compiling tddft_grad_compute_energy.F... +Compiling tddft_grad_anti_symmetrize.F... +Compiling tddft_grad_gxc.F... +Compiling tddft_grad_fxc_l.F... +Compiling tddft_grad_irreg_acc.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... tddft_grad_compute_w.F:565:60: 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) @@ -21136,7 +21167,11 @@ 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_mpole.F... +Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_dxcdmat.F... +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -21169,6 +21204,7 @@ 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_mpole.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/lr_tddft_grad' 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 tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -21203,12 +21239,6 @@ Compiling calc_zora_HFine.F... Compiling zora_getv_sf.F... Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -21225,6 +21255,7 @@ 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_EFG.F... dft_zora_utils_so.F:284:29: 283 | call ga_dgop(20166102, evals, noc, '+') @@ -21240,34 +21271,37 @@ 281 | & mt_log,1,skip_csAOev)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -zora_getv_sf.F:293:72: +Compiling calc_zora_sf.F... +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +dft_zora_EPR.F:47:32: - 293 | g_dens(1)=g_dens0(1) + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +zora_getv_so.F:282:72: + + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | 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: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:47:32: - - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_utils.F:213:72: 213 | scale_MO=scf_dbl @@ -21278,26 +21312,44 @@ 44 | double precision eval_scal,ener_scal,scf_dbl | ^ note: 'scf_dbl' was declared here -zora_getv_so.F:282:72: +Compiling get_ints_zora.F... +zora_getv_sf.F:293:72: - 282 | g_dens(1)=g_dens0(1) + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here +Compiling zora_recalc.F... +dft_zora_NMR.F:1086:37: + + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +...... + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: + + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -21364,42 +21416,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:453:24: - - 453 | integer ispin,ipol,iorb,porb,nbf - | ^ -note: 'ipol' declared here -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:458:18: - - 458 | integer noc1 ! Total # of occupied MOs - | ^ -note: 'noc1' declared here dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -21432,6 +21448,26 @@ 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)). +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:453:24: + + 453 | integer ispin,ipol,iorb,porb,nbf + | ^ +note: 'ipol' declared here +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:458:18: + + 458 | integer noc1 ! Total # of occupied MOs + | ^ +note: 'noc1' declared here dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -21505,14 +21541,14 @@ 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: +zmat_max_abs_elem.F:47:72: - 55 | $ call errquit (pname//"n1 must equal n2") + 47 | $ 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: +zmat_spectral_range.F:55:72: - 47 | $ call errquit (pname//"n1 must equal n2") + 55 | $ call errquit (pname//"n1 must equal n2") | 1 Warning: Missing actual argument for argument '_formal_7' at (1) pack_buffer2ga.F:138:39: @@ -21649,8 +21685,6 @@ Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -21701,6 +21735,8 @@ 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_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -21755,26 +21791,6 @@ 332 | $ fname_tail_cube) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:221:72: - - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: - - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: - - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: - - 370 | $ g_zaproj, g_movecs_gs, g_zaback) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_complex_evals.F:246:29: 242 | call ga_brdcst(100001, diff, msglen, 0) @@ -21783,6 +21799,14 @@ 246 | call ga_brdcst(100002, imax, msglen, 0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 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_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -21841,38 +21865,26 @@ 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) -rt_tddft_calc.F:363:31: +rt_tddft_project.F:221:72: - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 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_spatial_potential.F:111:22: + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:223:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: + 223 | $ g_zaproj, g_zb, g_zaback, lherm) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:368:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: + 368 | $ g_za, g_movecs_gs, g_zaproj) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_project.F:370:72: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 370 | $ g_zaproj, g_movecs_gs, g_zaback) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -21938,6 +21950,30 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_spatial_potential.F:111:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: + + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/rt_tddft/rtutils' 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 rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -21956,37 +21992,22 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_mocap.F:120:61: +rt_tddft_input_put_defaults.F:110:20: - 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) - | 2 + 63 | $ mt_log,1,.true.)) + | 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.F:136:22: + 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: - 65 | $ mt_int,1,nfields)) - | 2 + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 ...... - 136 | $ 1,use_dmat)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rt_tddft_input.F:373:72: - - 373 | call errquit (pname//"invalid propagator: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:400:72: - - 400 | call errquit (pname//"BCH exp disabled"//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) -rt_tddft_input.F:404:72: - - 404 | $ "invalid exponentiation method: "//method) - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) + 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)) @@ -22011,22 +22032,37 @@ 239 | if (.not.rtdb_put(rtdb,'rt_tddft:cap_qmax',mt_dbl,3,qmax)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_input_visualization.F:131:59: +rt_tddft_input_mocap.F:120:61: - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 + 103 | if (.not.rtdb_put(rtdb,'rt_tddft:mocap_maxval',mt_dbl,1,maxval)) + | 2 ...... - 131 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_subgs',mt_log,1,lsubgs)) - | 1 + 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_put_defaults.F:110:20: +rt_tddft_input.F:136:22: - 63 | $ mt_log,1,.true.)) - | 2 + 65 | $ mt_int,1,nfields)) + | 2 ...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 136 | $ 1,use_dmat)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rt_tddft_input.F:373:72: + + 373 | call errquit (pname//"invalid propagator: "//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:400:72: + + 400 | call errquit (pname//"BCH exp disabled"//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) +rt_tddft_input.F:404:72: + + 404 | $ "invalid exponentiation method: "//method) + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) rt_tddft_input_field.F:218:72: 218 | call rt_tddft_field_rtdb_get (rtdb, i, prev_field) @@ -22312,11 +22348,6 @@ Compiling read_x2c_pc_dip.F... Compiling x2c_utils.F... Compiling x2c_scf.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_hfc_scalar.F:227:72: 227 | & pname//': g_u2c inconsistency', UNKNOWN_ERR) @@ -22362,6 +22393,11 @@ 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) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwdft/x2c' 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 calc_x2c_w_scalar.o x2c_getw_scalar.o x2c_getw_efg_scalar.o x2c_getw_moment_scalar.o calc_x2c_1e_scalar_ga.o calc_x2c_efg_scalar.o calc_x2c_moment_scalar.o calc_x2c_wefg_scalar.o calc_x2c_wmoment_scalar.o calc_x2c_hfc_scalar.o write_x2c_pc_dip.o read_x2c_pc_dip.o x2c_utils.o x2c_scf.o @@ -22398,10 +22434,6 @@ Compiling rimp2_timers.F... Compiling pr_corr_map.F... Compiling prog_report.F... -Compiling xf3ci_mem12.F... -Compiling iamax.f... -Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -22410,6 +22442,9 @@ 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 iamax.f... +Compiling rimp2_e_mem.F... rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -22418,6 +22453,7 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/rimp2' rimp2.F:130:54: 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -22479,8 +22515,8 @@ Compiling stpr_setmass.f... Compiling stpr_stepcor.F... Compiling stpr_stepper.f... -Compiling stpr_sumstc.F... Compiling stpr_tprntd.f... +Compiling stpr_sumstc.F... Compiling stpr_uprcase.f... Compiling stpr_wlkchk.F... Compiling stpr_wrtsq.F... @@ -22491,7 +22527,6 @@ Compiling stpr_gen_aux.F... Compiling stpr_filenames.F... Compiling stepper_inp.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' stpr_face.F:13:61: 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) @@ -22508,6 +22543,15 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' +stpr_walk.F:176:14: + + 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) + | 2 +...... + 176 | $ okeepgeom)) okeepgeom = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). stpr_gh_at.F:244:72: 244 | & ('stpr_gen_hess_at: reference point energy+grad failed',7) @@ -22521,14 +22565,6 @@ 371 | & rank_hess,dbl_mb(k_gradm))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -stpr_walk.F:176:14: - - 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) - | 2 -...... - 176 | $ okeepgeom)) okeepgeom = .false. - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). Compiling stpr_partit.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/stepper' @@ -22834,6 +22870,7 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' Compiling tropt_drv.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/optim/tropt' +Compiling tropt_input.F... tropt_drv.F:2288:11: 1868 | if (.not.rtdb_get(rtdb,'task:QMMM',mt_log,1,task_qmmm)) @@ -22857,7 +22894,6 @@ 2811 | call ga_brdcst(1,ds,8*nvar,0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling tropt_input.F... tropt_input.F:48:59: 21 | if (.not. rtdb_put(rtdb,'opt:tropt',mt_log,1,.true.)) @@ -22889,14 +22925,6 @@ 96 | if (.not.rtdb_get(rtdb,'neb:steps',mt_int,1,nebsteps)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -neb_drv.F:986:54: - - 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) - | 2 -...... - 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). neb_input.F:82:55: 57 | if (.not. rtdb_put(rtdb,'neb:algorithm',mt_int,1,nbeads)) @@ -22905,6 +22933,14 @@ 82 | if (.not. rtdb_put(rtdb,'neb:stepsize',mt_dbl,1,timestep)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +neb_drv.F:986:54: + + 781 | if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count)) + | 2 +...... + 986 | if (.not.rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). neb_utils.F:863:54: 809 | if (.not. rtdb_get(rtdb,'neb:pathguess',mt_int,1,pathguess)) @@ -22993,22 +23029,6 @@ Compiling cphf_solve2.F... Compiling cphf_solve3.F... Compiling cphf_solve4.F... -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ 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_solve.F:198:61: - - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 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_poliz.F:133:52: 119 | if(.not.rtdb_get(rtdb,'scf:nalpha',mt_int,1,noa)) @@ -23033,6 +23053,22 @@ 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_solve.F:156:11: + + 152 | $ lshift)) lshift=0.0d0 + | 2 +...... + 156 | $ 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_solve.F:198:61: + + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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_solve2.F:166:11: 159 | $ lshift)) lshift=0.0 @@ -23098,114 +23134,6 @@ Compiling ccsd_tengy.F... Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... -Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... -Compiling ccsd.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.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_zsig2.F... -Compiling ccsd_z2pm.F... -Compiling ccsd_tzinta.F... -ccsd_input.F:71:57: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 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 ccsd_tzintb.F... -ccsd_input.F:106:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 106 | $ 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) -ccsd_input.F:114:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 114 | $ 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) -ccsd_input.F:122:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 122 | $ 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) -ccsd_input.F:130:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 130 | $ 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) -ccsd_input.F:138:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 138 | $ 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) -ccsd_input.F:146:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 146 | $ 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) -ccsd_input.F:154:9: - - 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) - | 2 -...... - 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_mem.F... -Compiling ccsd_pstat.F... -Compiling convert_single_double.F... -Compiling ccsd_aosig.F... ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -23222,22 +23150,18 @@ 384 | $ MT_Dbl, 1, EMP2) ) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_iterdrv2.F:173:60: - - 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) - | 2 -...... - 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ccsd_iterdrv2.F:243:60: +Compiling ccsd_trpdrv_omp.F... +Compiling ccsd_trpdrv_omp_mixprec.F... +Compiling moints_trp.F... +Compiling ccsd.F... +aoccsd2.F:319:11: - 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) - | 2 + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 ...... - 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)). + 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)). ccsd_t2pm.F:436:38: 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) @@ -23262,14 +23186,48 @@ 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -aoccsd2.F:319:11: +Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +Compiling ccsd_iterdrv2.F... +ccsd_get_param.F:21:22: - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 319 | A ccsd_omp_threads)) ccsd_omp_threads=0 - | 1 + 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... +Compiling ccsd_pdiis.F... +Compiling ccsd_trpmo.F... +Compiling ccsd_rdtrpo.F... +Compiling qstat.F... +Compiling cputime.F... +ccsd_iterdrv2.F:173:60: + + 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) + | 2 +...... + 173 | if(.not.rtdb_get(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ccsd_iterdrv2.F:243:60: + + 239 | if(.not.rtdb_put(rtdb, 'ccsd:corlenerg',MT_DBL, 1, eccsd)) + | 2 +...... + 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)). +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 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)). moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -23405,6 +23363,84 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +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)) + | 2 +...... + 71 | if (.not. rtdb_put(rtdb, 'ccsd:thresh', mt_dbl, 1, convi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_input.F:106:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 106 | $ 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) +ccsd_input.F:114:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 114 | $ 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) +ccsd_input.F:122:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 122 | $ 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) +ccsd_input.F:130:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 130 | $ 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) +ccsd_input.F:138:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 138 | $ 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) +ccsd_input.F:146:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 146 | $ 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) +ccsd_input.F:154:9: + + 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) + | 2 +...... + 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_pzamp.F... +Compiling ccsd_zsig1.F... +Compiling ccsd_zsig2.F... +Compiling ccsd_z2pm.F... +Compiling ccsd_tzinta.F... +Compiling ccsd_tzintb.F... +Compiling ccsd_mem.F... +Compiling ccsd_pstat.F... +Compiling convert_single_double.F... +Compiling ccsd_aosig.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libccsd.lock @@ -23425,8 +23461,8 @@ Compiling vib_cross.F... Compiling vib_dsquar.F... Compiling vib_dtrngl.F... -Compiling vib_eckart.F... Compiling vib_gtors.F... +Compiling vib_eckart.F... Compiling vib_hmass.F... Compiling vib_libe.F... Compiling vib_nmass.F... @@ -23446,31 +23482,6 @@ Compiling vib_phonon.F... Compiling vib_zone_input.F... Compiling vib_input.F... -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_wrtfreq.F:199:50: - - 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) - | 2 -...... - 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)). -vib_zone_input.F:138:26: - - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 -...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_rdinp.F:95:44: 61 | if (rtdb_get(rtdb,'vib:project',MT_LOG,1,dum_log)) then @@ -23479,14 +23490,7 @@ 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)). -vib_istep.F:252:33: - - 248 | & mt_dbl,1,step_size)) then - | 2 -...... - 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/vib' vib_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -23507,6 +23511,38 @@ 46 | double precision Temp | ^ note: 'temp' was declared here +vib_wrtfreq.F:199:50: + + 194 | if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + | 2 +...... + 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)). +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_istep.F:252:33: + + 248 | & mt_dbl,1,step_size)) then + | 2 +...... + 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_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -23542,8 +23578,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf' Compiling mcscf.F... Compiling mcscf_b.F... -Compiling mcscf_aux.F... Compiling mcscf_ci.F... +Compiling mcscf_aux.F... Compiling mcscf_etr.F... Compiling mcscf_fcore.F... Compiling mcscf_fock.F... @@ -23556,8 +23592,8 @@ Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... Compiling mcscf_debug.F... -Compiling mcscf_input.F... Making all in detci +Compiling mcscf_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mcscf/detci' mcscf_input.F:75:59: @@ -23607,14 +23643,6 @@ 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_orb.F:112:60: - - 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then - | 2 -...... - 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) - | 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) @@ -23623,6 +23651,14 @@ 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 + | 2 +...... + 112 | if (.not. rtdb_get(rtdb,'mcscf:hessiantype',MT_INT,1,pflg)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). mcscf_aux.F:337:58: 335 | if (.not. rtdb_get(rtdb, 'mcscf:tol2e', MT_DBL, 1, tol2e)) @@ -23735,8 +23771,8 @@ Compiling pre_ang.F... Compiling pre_atmscn.F... Compiling pre_atnam.F... -Compiling pre_atnum.F... Compiling pre_atom_index.F... +Compiling pre_atnum.F... Compiling pre_atrad.F... Compiling pre_atype.F... Compiling pre_base.F... @@ -23749,12 +23785,30 @@ Compiling pre_collaps.F... Compiling pre_crop.F... Compiling pre_dih.F... +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 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... Compiling pre_dummy.F... Compiling pre_equiv.F... +pre_admin.F:178:72: + + 178 | return + | ^ +Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] +pre_admin.F:1:32: + + 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) + | ^ +note: '__result_pre_admin' was declared here Compiling pre_excl.F... Compiling pre_ffield.F... Compiling pre_fix.F... @@ -23770,44 +23824,31 @@ Compiling pre_master.F... Compiling pre_merge.F... Compiling pre_misfit.F... -Compiling pre_mklist.F... +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here Compiling pre_mkfrg.F... -Compiling pre_mknoe.F... -Compiling pre_mkrst.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_mkseq.F... -pre_admin.F:178:72: - - 178 | return - | ^ -Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] -pre_admin.F:1:32: - - 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) - | ^ -note: '__result_pre_admin' was declared here -Compiling pre_mksgm.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 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_mktop.F... -Compiling pre_modify.F... -Compiling pre_multip.F... -Compiling pre_namiup.F... -Compiling pre_natyps.F... -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... +Compiling pre_mkrst.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -23828,9 +23869,6 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_parcnv.F... -Compiling pre_paths2.F... -Compiling pre_paths.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -23873,7 +23911,6 @@ 1900 | if(.not.rtdb_put(irtdb,'prep:iogrid',mt_int,nrgrid,iogrid)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling pre_pdbseq.F... pre_input.F:1902:59: 1851 | if(.not.rtdb_put(irtdb,'prep:model',mt_int,1,model)) @@ -23882,25 +23919,46 @@ 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_mkseq.F... +Compiling pre_mksgm.F... +Compiling pre_mktop.F... +Compiling pre_modify.F... +Compiling pre_multip.F... +Compiling pre_namiup.F... +Compiling pre_natyps.F... +Compiling pre_nonbon.F... +Compiling pre_nucleic.F... +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... Compiling pre_rdpdb.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... -Compiling pre_removw.F... Compiling pre_rdsgm.F... -Compiling pre_repeat.F... +Compiling pre_removw.F... Compiling pre_rename.F... +Compiling pre_repeat.F... Compiling pre_rot.F... Compiling pre_rotate.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... -Compiling pre_rtdbsq.F... -Compiling pre_select.F... -Compiling pre_seqsiz.F... -Compiling pre_sgmfil.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -23941,41 +23999,19 @@ 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... +Compiling pre_sgmfil.F... Compiling pre_sgmndx.F... -Compiling pre_sgmnum.F... -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here -Compiling pre_sgmsiz.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_sgmnum.F... +Compiling pre_sgmsiz.F... Compiling pre_short.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here Compiling pre_slvnum.F... Compiling pre_slvrd.F... Compiling pre_slvsiz.F... @@ -24017,8 +24053,8 @@ Compiling esp_esp.F... Compiling esp_fastesp.F... Compiling esp_getden.F... -Compiling esp_fit.F... Compiling esp_getg.F... +Compiling esp_fit.F... Compiling esp_getx.F... Compiling esp_grdcnt.F... Compiling esp_grid.F... @@ -24030,53 +24066,52 @@ Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... -Compiling esp_jacobi.F... -esp_input.F:441:53: +esp_rtdbin.F:67:53: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) + 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_input.F:444:51: +esp_rtdbin.F:176:51: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) + 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_input.F:451:54: +esp_rtdbin.F:182:54: - 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) + 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 | 2 ...... - 451 | if(.not.rtdb_put(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 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) -esp_rtdbin.F:67:53: +esp_input.F:441:53: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 67 | if(.not.rtdb_get(irtdb,'esp:radius',mt_dbl,107,radius)) then + 441 | if(.not.rtdb_put(irtdb,'esp:radius',mt_dbl,107,radius)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -esp_rtdbin.F:176:51: +esp_input.F:444:51: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 176 | if(.not.rtdb_get(irtdb,'esp:nconst',mt_int,1,nconst)) nconst=0 + 444 | if(.not.rtdb_put(irtdb,'esp:nconst',mt_int,1,nconst)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -esp_rtdbin.F:182:54: +esp_input.F:451:54: - 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 + 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) | 2 ...... - 182 | if(.not.rtdb_get(irtdb,'esp:rcon',mt_dbl,nconst,rcon)) + 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) esp_grid.F:70:31: @@ -24087,6 +24122,7 @@ 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_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 @@ -24129,37 +24165,26 @@ 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 nucdd_cont.F... Compiling nucdd_calc.F... +Compiling nucdd_cont.F... Compiling oned_calc.F... -Compiling get_wdens.F... Compiling onedd_cont.F... +Compiling get_wdens.F... Compiling onedd_calc.F... -Compiling hess_dipder.F... Compiling twodd_cont.F... +Compiling hess_dipder.F... 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_sxsy.F... +Compiling hess_cphf.F... Compiling sx_dra.F... -Compiling hess_wrt.F... -Compiling hess_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... +Compiling xc_d2expl.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -24184,14 +24209,14 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sx_dra.F:105:51: +hess_check.F:53:57: - 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) - | 2 + 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) + | 2 ...... - 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) + 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). hess_init.F:203:57: 170 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nclosed)) @@ -24208,14 +24233,18 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hess_check.F:53:57: +Compiling hess_wrt.F... +Compiling hess_restart.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' +Compiling hess_hssout.F... +sx_dra.F:105:51: - 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) - | 2 + 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) + | 2 ...... - 53 | if (.not. rtdb_get(rtdb, 'scf:nopen', MT_INT, 1, nopen)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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) shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -24232,14 +24261,13 @@ 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) -hess_cphf.F:1212:61: - - 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 1212 | 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 hess_print.F... +Compiling hess_tidy.F... +Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... +Compiling shell_fock_build_ext.F... +Compiling print_dens_bit.F... +Compiling hess_utils.F... hess_tidy.F:77:59: 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) @@ -24248,6 +24276,14 @@ 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hess_cphf.F:1212:61: + + 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 1212 | 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 xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -24263,8 +24299,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o @@ -24319,18 +24355,32 @@ Compiling rd1.F... Compiling fcidim.F... Compiling axb.f... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here Compiling axbt.f... +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here Compiling gettim.f... Compiling cputm.c... Compiling minit.F... Compiling mxmb.f... Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -Compiling initci.F... -Compiling ci.F... -Compiling conf.F... -Compiling load.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -24389,25 +24439,38 @@ 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 davids.F... +Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... Compiling rdhead.F... +Compiling load.F... +Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... -Compiling loada.F... Compiling makeh.F... Compiling mkindb.f... Compiling eij.F... Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling getij.F... -Compiling loadg.F... -Compiling makehs.F... -Compiling eirerj.F... -Compiling loadab.F... -Compiling couple.c... -Compiling gtijkl.F... -Compiling eijkj.F... -Compiling makhdb.F... +davids.F:185:26: + + 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) + | 2 +...... + 185 | call ga_brdcst(102, ndone, mitob(1), 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) +davids.F:101:72: + + 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) + | 1 +Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -24451,44 +24514,17 @@ 65 | call selci_chkci(q(irefo),q(indxci),wmatrx) | 1 Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here -davids.F:185:26: - - 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) - | 2 -...... - 185 | call ga_brdcst(102, ndone, mitob(1), 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'indxci' at (1); passed REAL(8) to INTEGER(8) -davids.F:101:72: - - 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) - | 1 -Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... +Compiling makehs.F... +Compiling eirerj.F... +Compiling loadab.F... +Compiling couple.c... +Compiling gtijkl.F... +Compiling makhdb.F... +Compiling eijkj.F... Compiling eijil.F... Compiling mknsneed.F... Compiling eijkl.F... @@ -24501,50 +24537,6 @@ Compiling ptidy.F... Compiling anal.F... Compiling mkindx.F... -Compiling slect.F... -Compiling tester.F... -Compiling mkdele.F... -Compiling mkvc.F... -Compiling e0mp2.F... -Compiling mpdele.F... -Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -Compiling orbanal.F... -Compiling selci_hpp.F... -Compiling mxma.f... -stool.F:74:22: - - 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) - | 2 -...... - 74 | call snd(23, ept, mdtob(nroot), node0, isync) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -stool.F:77:22: - - 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) - | 2 -...... - 77 | call snd(26, irange, mitob(21), node0, isync) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -stool.F:100:25: - - 90 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -stool.F:106:25: - - 90 | call rcv(21, new, mitob(1), len, islave, node, isync) - | 2 -...... - 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) ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -24577,22 +24569,6 @@ 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)) @@ -24625,6 +24601,66 @@ 228 | $ mt_dbl, nroot, rootspt)) | 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) +Compiling slect.F... +Compiling tester.F... +Compiling mkdele.F... +Compiling mkvc.F... +Compiling e0mp2.F... +Compiling mpdele.F... +Compiling stool.F... +stool.F:74:22: + + 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) + | 2 +...... + 74 | call snd(23, ept, mdtob(nroot), node0, isync) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +stool.F:77:22: + + 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) + | 2 +...... + 77 | call snd(26, irange, mitob(21), node0, isync) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +stool.F:100:25: + + 90 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 100 | call rcv(23, eptn, mdtob(nroot), len, islave, node, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +stool.F:106:25: + + 90 | call rcv(21, new, mitob(1), len, islave, node, isync) + | 2 +...... + 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' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/selci' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libselci.lock @@ -24659,6 +24695,14 @@ 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.F:107:52: + + 87 | & lgaussian)) then + | 2 +...... + 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). get_transden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24706,22 +24750,6 @@ 111 | call ga_brdcst(Msg_Vec_NMO+MSGINT, nov, inntsize*2, 0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dplot.F:107:52: - - 87 | & lgaussian)) then - | 2 -...... - 107 | If (.not.rtdb_get(rtdb,'dplot:iroot',mt_int,1,iroot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(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)). ao_rdm_read.F:123:72: 123 | return @@ -24732,6 +24760,14 @@ 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_diffden.F:104:44: 103 | call ga_brdcst(Msg_Vec_Stat+MSGINT, ok, inntsize, 0) @@ -24809,8 +24845,8 @@ Compiling mp2_make_dip_mom.F... Compiling mp2_pstat.F... Compiling mp2_input.F... -Compiling mp2_make_nos.F... Compiling mp2_make_piy.F... +Compiling mp2_make_nos.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/mp2_grad' mp2_input.F:126:56: @@ -24866,14 +24902,14 @@ Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... Compiling mp2_lai_fock_uhf.F... -Compiling mp2_memory.F... Compiling mp2_make_tuhf.F... -mp2_pijab_uhf.F:109:55: +Compiling mp2_memory.F... +mp2_lai_uhf.F:84:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 84 | 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)). mp2_wijab_uhf.F:102:55: @@ -24884,12 +24920,12 @@ 102 | 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)). -mp2_lai_uhf.F:84:55: +mp2_pijab_uhf.F:109:55: - 81 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 84 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | 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)). mp2_memory.F:242:24: @@ -24924,8 +24960,8 @@ Compiling qhop_asite.F... Compiling qhop_dsite.F... Compiling qhop_prob.F... -Compiling qhop_pindex.F... Compiling qhop_init.F... +Compiling qhop_pindex.F... Compiling qhop_final.F... qhop_setup.F:357:39-48: @@ -24982,33 +25018,11 @@ Compiling prop.F... Compiling prp.F... Compiling hnd_mulken.F... -Compiling wefgfile.F... Compiling wnbofile.F... +Compiling wefgfile.F... Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... -Compiling hnd_prp_get_dens.F... -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -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... -Compiling hnd_psoten.F... -Compiling hnd_dsoten.F... -Compiling prop_atom.F... -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -25017,22 +25031,8 @@ 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)). -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) +Compiling hnd_prp_get_dens.F... +Compiling hnd_prp_vec_read.F... hnd_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -25041,6 +25041,22 @@ 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)) @@ -25056,6 +25072,22 @@ 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_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_elpmap.F:147:35: 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) @@ -25064,6 +25096,100 @@ 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_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)). +hnd_mtpole.F:938:72: + + 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 hnd_prop_dens_make.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') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: + + 73 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling hnd_property.F... +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 +Compiling giaofock.F... +hnd_efgmap_z4.F:941:33: + + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) + | 2 +...... + 941 | call ga_get(g_a,i,i,i,i,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_efgmap_z4.F:947:33: + + 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) + | 2 +...... + 947 | call ga_get(g_a,i,i,j,j,val,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hnd_efgmap_z4.F:1067:44: + + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 +...... + 1067 | & mt_int,nat_slc,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hnd_efgmap_z4.F:316:15: + + 316 | & dbl_mb(k_efcc))) call + | 1 +...... + 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hnd_efgmap_z4.F:478:49: + + 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) + | 2 + 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) + 478 | 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 hnd_giaox.F... +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... hnd_property.F:96:50: 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then @@ -25080,29 +25206,21 @@ 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)). -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)). +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... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +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... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -Compiling aoresponse_beta2.F... -Compiling aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... hnd_giaox.F:287:64: 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -25139,13 +25257,14 @@ 45 | integer nblocks | ^ note: 'nblocks' was declared here -hnd_mtpole.F:485:60: +Compiling aoresponse_beta2.F... +aoresponse_driver_new.F:256:21: - 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 485 | if (.not. rtdb_get(rtdb, 'prop:center_val',mt_dbl,3,cm)) - | 1 + 256 | & mt_dbl, 1,gamwidth)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). hnd_spinspin.F:318:54: @@ -25155,44 +25274,6 @@ 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)). -hnd_mtpole.F:938:72: - - 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 -aoresponse_beta.F:568:58: - - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 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)). -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 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)). -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: - - 73 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... aoresponse_driver.F:215:21: 179 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) @@ -25209,42 +25290,37 @@ 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 get_vecB1.F... -Compiling get_vecF1.F... -Compiling aor_get_giaoints.F... -Compiling aor_get_fiaoints.F... -Compiling aoresponse_giao_rhs.F... -aoresponse_driver_new.F:256:21: +aoresponse_beta.F:568:58: - 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) - | 2 + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 ...... - 256 | & mt_dbl, 1,gamwidth)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling get_alfaorbeta_reim.F... -whypfile.F:302:72: + 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 fiao_f1_movecs.F... +Compiling aor_r1_tensor.F... +Compiling aor_r1_tensor_giao.F... +Compiling aor_r1_beta.F... +giaofock.F:930:72: - 302 | open (lfn, file=fname_hyp, status='unknown') + 930 | g_dens=g_dens0 | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: - - 82 | integer lfn - | ^ -note: 'lfn' was declared here -wgshiftfile.F:316:72: +Warning: 'g_dens0' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:776:31: - 316 | open (lfn, file=fname_gshift, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wgshiftfile.F:85:17: + 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob + | ^ +note: 'g_dens0' was declared here +aoresponse.F:636:58: - 85 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling CalcPerturbedTDPmat1.F... + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 +...... + 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 aor_r1_beta_anl.F... aoresponse_beta2.F:452:58: 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call @@ -25253,46 +25329,16 @@ 452 | 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)). -hnd_efgmap_z4.F:941:33: - - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 941 | call ga_get(g_a,i,i,i,i,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:947:33: - - 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) - | 2 -...... - 947 | call ga_get(g_a,i,i,j,j,val,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hnd_efgmap_z4.F:1067:44: - - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -...... - 1067 | & mt_int,nat_slc,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hnd_efgmap_z4.F:316:15: +fiao_f1_movecs.F:333:56: - 316 | & dbl_mb(k_efcc))) call - | 1 + 290 | & mt_int, 1,index4cphf)) call + | 2 ...... - 660 | if (.not. rtdb_get(rtdb, 'dft:ipol',mt_int,1,ipolmunu)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -hnd_efgmap_z4.F:478:49: - - 476 | call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) - | 2 - 477 | call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) - 478 | 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) + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -25303,22 +25349,6 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fiao_b1_movecs.F:217:26: - - 159 | & mt_int, 1,ndata)) call - | 2 -...... - 217 | & 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: 217 | & mt_int, 1,ndata)) call @@ -25327,77 +25357,16 @@ 355 | & mt_log, 1,.true.)) call | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:352:60: - - 256 | & MT_INT, 1, nocc(1)-nocc(2))) - | 2 -...... - 352 | 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)). -hnd_giaox_zora.F:681:32: +Compiling get_vecB1.F... +fiao_b1_movecs.F:217:26: - 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then - | 2 + 159 | & mt_int, 1,ndata)) call + | 2 ...... - 681 | & mt_log,1,skip_cphf_ev_shield)) - | 1 + 217 | & mt_log, 1,.true.)) call + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -hnd_giaox_zora.F:1072:61: - - 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) - | 2 - 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) - 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) -aor_get_giaoints.F:269:61: - - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 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 ibo_localization.F... -Compiling localization_driver.F... -Compiling pm_localization.F... -Compiling hnd_vec_write.F... -Compiling giao_b1_movecs_tools.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 -aoresponse_giao_rhs.F:294:64: - - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 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 raman_input.F... -Compiling aor_r1_beta_anl_tools.F... -Compiling task_raman.F... -Compiling raman.F... -Compiling waimfile.F... -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_eldmap_grid.F... +Compiling get_vecF1.F... hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -25442,26 +25411,88 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -get_alfaorbeta_reim.F:405:72: +hnd_giaox_zora.F:352:60: - 405 | ahi(3) = ind1 + 256 | & MT_INT, 1, nocc(1)-nocc(2))) + | 2 +...... + 352 | 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)). +hnd_giaox_zora.F:681:32: + + 224 | if (.not. rtdb_get(rtdb, 'dft:ipol', mt_int, 1, npol)) then + | 2 +...... + 681 | & mt_log,1,skip_cphf_ev_shield)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +hnd_giaox_zora.F:1072:61: + + 1070 | call ecce_print1('shielding isotropic' ,MT_DBL,isotr,1) + | 2 + 1071 | call ecce_print1('shielding anisotropy' ,MT_DBL,aniso,1) + 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) +aor_r1_tensor.F:391:72: + + 391 | & g_temp) ! in : scratch GA array | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: +Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] +aor_r1_tensor.F:128:52: - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: + 128 | double precision ga_trace_diag,coeffre,coeffim + | ^ +note: 'coeffim' was declared here +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +giaofock.F:503:72: - 411 | bhi(3) = ind2 + 503 | cam_beta1 =factor_cam*cam_beta | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: +Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:388:44: - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here + 388 | & cam_alpha1,cam_beta1,factor_cam + | ^ +note: 'factor_cam' was declared here +giaofock.F:478:72: + + 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb + | ^ +Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] +giaofock.F:366:23: + + 366 | integer npol,ntot + | ^ +note: 'ntot' was declared here +Compiling CalcPerturbedTDPmat1_opt.F... +Compiling localization_driver.F... +Compiling ibo_localization.F... +aoresponse_giao_rhs.F:294:64: + + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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 pm_localization.F... +Compiling hnd_vec_write.F... +Compiling giao_b1_movecs_tools.F... +aor_get_giaoints.F:269:61: + + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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 aor_r1_beta_anl_tools.F... localization_driver.F:496:53: 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) @@ -25478,6 +25509,10 @@ 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 task_raman.F... +Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.F... raman_input.F:93:58: 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) @@ -25486,17 +25521,29 @@ 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:405:72: + + 405 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:25: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:411:72: + + 411 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:30: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +Compiling hnd_eldmap_grid.F... Compiling prop_moldenfile.F... Compiling prop_grid.F... -Compiling prop_polfromsos.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)). get_alfaorbeta_reim.F:241:72: 241 | ahi(3) = ind1 @@ -25517,6 +25564,14 @@ 206 | & caseAO,ind1,ind2 | ^ note: 'ind2' was declared here +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)) @@ -25525,34 +25580,7 @@ 618 | $ , MT_DBL,1,etot)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -giaofock.F:503:72: - - 503 | cam_beta1 =factor_cam*cam_beta - | ^ -Warning: 'factor_cam' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:388:44: - - 388 | & cam_alpha1,cam_beta1,factor_cam - | ^ -note: 'factor_cam' was declared here -giaofock.F:478:72: - - 478 | $ ngint, dbl_mb(k_eri), tol2e, nshell, blen, 1.d0, 0.d0) ! get full coulomb - | ^ -Warning: 'ntot' may be used uninitialized [-Wmaybe-uninitialized] -giaofock.F:366:23: - - 366 | integer npol,ntot - | ^ -note: 'ntot' was declared here -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 prop_polfromsos.F... ibo_localization.F:633:9: 633 | if(noff+n1 > nbf) call errquit (pname// @@ -25583,6 +25611,36 @@ 66 | integer n1, n2, nsing, noff | ^ note: 'n2' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:213:10: + + 213 | if (ac_occ(1) .ne. ac_occ(2)) then + | ^ +Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:49:46: + + 49 | double precision val1,coeffpol,ac_occ(2),small,trace, + | ^ +note: 'ac_occ' declared here +hnd_hyperfine_zora.F:569:43: + + 569 | & skew*conv2MHz, + | ^ +Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] +hnd_hyperfine_zora.F:37:52: + + 37 | double precision a(6),axs(3,3),eig(3),conv2MHz + | ^ +note: 'conv2mhz' was declared here prop_grid.F:38:55: 27 | if(.not.rtdb_get(rtdb,'prop:grid:pad',MT_DBL,3,pad)) then @@ -25591,6 +25649,14 @@ 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)). +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)). raman.F:576:61: 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) @@ -25671,36 +25737,6 @@ 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) -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:213:10: - - 213 | if (ac_occ(1) .ne. ac_occ(2)) then - | ^ -Warning: 'ac_occ' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:49:46: - - 49 | double precision val1,coeffpol,ac_occ(2),small,trace, - | ^ -note: 'ac_occ' declared here -hnd_hyperfine_zora.F:569:43: - - 569 | & skew*conv2MHz, - | ^ -Warning: 'conv2mhz' may be used uninitialized [-Wmaybe-uninitialized] -hnd_hyperfine_zora.F:37:52: - - 37 | double precision a(6),axs(3,3),eig(3),conv2MHz - | ^ -note: 'conv2mhz' was declared here hnd_gshift_zora.F:5074:34: 5074 | double precision val_ov_Coul,val_ov_Exch,val_ov_noJK, @@ -25910,14 +25946,6 @@ 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, @@ -25950,16 +25978,14 @@ 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: +cosmo_charges.F:102:55: - 263 | integer ndens,nvirt(2) - | ^ -note: 'ndens' declared here + 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)). grad_hnd_cos.F:419:72: 419 | $ *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))) @@ -25980,6 +26006,16 @@ 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)) @@ -26690,6 +26726,70 @@ hilbert.c:162:9: note: 'direction' was declared here 162 | int direction,parent_direction, | ^~~~~~~~~ +D3dBs_pfft.F:972:24: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:972:31: + + 972 | call srfftf(nx,A(1,i),tmpx) + | 1 +...... + 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:27: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1257:34: + + 1257 | call scfftf(ny,A(1,i),tmpy) + | 1 +...... + 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:27: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1694:34: + + 1694 | call scfftb(nz,A(1,i),tmpz) + | 1 +...... + 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). +D3dBs_pfft.F:1987:24: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 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)). +D3dBs_pfft.F:1987:31: + + 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) + | 2 +...... + 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)). D3dBs-new.F:41:62: 18 | call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A) @@ -26776,70 +26876,6 @@ 1028 | call scfftf(ny,A(1,i),tmpy) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:24: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:972:31: - - 972 | call srfftf(nx,A(1,i),tmpx) - | 1 -...... - 1046 | call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:27: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1257:34: - - 1257 | call scfftf(ny,A(1,i),tmpy) - | 1 -...... - 1345 | call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:27: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1694:34: - - 1694 | call scfftb(nz,A(1,i),tmpz) - | 1 -...... - 1780 | call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id))) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/COMPLEX(4)). -D3dBs_pfft.F:1987:24: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 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)). -D3dBs_pfft.F:1987:31: - - 1928 | call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id))) - | 2 -...... - 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-new.F:1019:61: 993 | call Parallel_shared_vector_zero(.true.,n2ft3d_map(nb),A) @@ -27882,8 +27918,8 @@ Compiling dgemm_omp.F... Compiling dgamm_omp.F... Compiling daxpy_omp.F... -Compiling saxpy_omp.F... Compiling dscal_omp.F... +Compiling saxpy_omp.F... Compiling zscal_omp.F... Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... @@ -27907,6 +27943,13 @@ Compiling cpsi_get_header.F... Compiling rho_check_header.F... Compiling get_psp_type.F... +psi_get_header.F:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | call iread(4,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cpsi_get_header.F:45:22: 44 | call iread(4,version,1) @@ -27938,28 +27981,6 @@ 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) -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:53:25: - - 52 | call iread(4,version,1) - | 2 - 53 | 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:56:25: 52 | call iread(4,version,1) @@ -28143,6 +28164,21 @@ 383 | 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) control.F:4968:26: 4968 | > dbl_mb(kvs(1))) @@ -28297,10 +28333,26 @@ Compiling cram.F... Compiling balance.F... Compiling c_balance.F... -Compiling G_init.F... Compiling c_G_init.F... Compiling strfac.F... Compiling cstrfac.F... +Compiling G_init.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) @@ -28341,22 +28393,6 @@ 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), @@ -28494,9 +28530,9 @@ 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' 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... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' Compiling incell2.f... Compiling incell3.f... Compiling unfold.f... @@ -28647,15 +28683,6 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here -Compiling shake_chain.F... -Compiling shake_chain2.F... -Compiling shake_chain3.F... -Compiling shake_bonddiff.F... -Compiling shake_analysis.F... -Compiling molecular.F... -Compiling pspw_molecule.c... -Compiling pspw_atom.c... -Compiling pspw_bond.c... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -28698,20 +28725,29 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling shake_chain.F... +Compiling shake_chain2.F... +Compiling shake_chain3.F... +Compiling shake_bonddiff.F... +Compiling shake_analysis.F... +Compiling molecular.F... +Compiling pspw_atom.c... +Compiling pspw_bond.c... +Compiling pspw_molecule.c... make[7]: Leaving 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' -Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock -ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/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 -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' ion.F:1951:40: 1951 | integer function ion_rion_indx_ptr(indx) | ^ Warning: '__result_ion_rion_indx_ptr' may be used uninitialized [-Wmaybe-uninitialized] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' +Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock +ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/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 +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.a +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion/shake' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libnwpwlib.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-openmpi/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 @@ -28721,37 +28757,17 @@ make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/ion' Making all in pseudopotential make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential' -Compiling psp_generator_input.F... Compiling pspsolve.c... +Compiling psp_generator_input.F... Compiling hgh_parse.c... Compiling cpi_parse.c... Compiling teter_parse.c... Compiling carter_parse.c... -Compiling qmmm_parse.c... Compiling get_word.c... +Compiling qmmm_parse.c... Compiling name.c... Compiling loggrid.c... Compiling pred_cor.c... -Compiling spline.c... -Compiling grids.c... -Compiling schrodin.c... -Compiling atom.c... -Compiling pauli.c... -Compiling dirac.c... -Compiling zora.c... -Compiling hartree.c... -Compiling dft.c... -Compiling dirac_exchange.c... -Compiling perdew_wang.c... -Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... -Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling hamann.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -28777,8 +28793,32 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling gaussj.c... -Compiling troullier.c... +Compiling spline.c... +Compiling grids.c... +Compiling atom.c... +Compiling schrodin.c... +Compiling pauli.c... +Compiling dirac.c... +Compiling zora.c... +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; + | ^ +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; + | ^~~~ +Compiling dft.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); @@ -28786,28 +28826,13 @@ | | | | | double * | long unsigned int -Compiling xpansion.c... grids.c:147:23: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 147 | printf("%lx ", cur->grid); | ~~^ ~~~~~~~~~ | | | | | double * | long unsigned int -Compiling xpansion2.c... -Compiling psp1d.c... -Compiling vanderbilt.c... -Compiling generate_rho_semicore.c... -Compiling debug.c... -Compiling rtroullier.c... -Compiling rhamann.c... -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; - | ^~~~~~~ -Compiling rpsp.c... +Compiling hartree.c... 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; @@ -28869,36 +28894,6 @@ 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; - | ^ -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; - | ^~~~ -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, - | ^~~~ -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; - | ^~~~~~~~ -Making all in paw_atom 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; @@ -28906,35 +28901,30 @@ teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 90 | double r0,xx; | ^~ +Compiling dirac_exchange.c... +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') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ +Compiling perdew_wang.c... dirac.c: In function 'R_Dirac': dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] 43 | L2, L0, | ^~ -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; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ dirac.c: In function 'R_Dirac_Fixed_E': dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; | ^~ -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; - | ^~~~~~~~~~~~~~~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' -perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~ -perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 55 | double onethird,fourthird,twothird; - | ^~~~~~~~~ dirac.c: In function 'R_Dirac_FixedLogDeriv': dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] 459 | sum, a, scale, m1scale, @@ -28948,10 +28938,77 @@ dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] 449 | int i, j, iteration, node, Ninf, Ngrid; | ^~~~ +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, + | ^~~~ +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; + | ^~ +atom.c: In function 'solve_Atom': +atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] + 314 | int it, converged, sz; + | ^~ zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ +atom.c: In function 'solve_Scattering_State_Atom': +atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] + 546 | int st; + | ^~ +zora.c: In function 'R_ZORA_Fixed_E': +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +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; + | ^~ +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... +Compiling vosko.c... +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:21: note: 'v0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +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; + | ^~~~~~~~~~~~~~~ +perdew_zunger.c:55:31: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~ +perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 55 | double onethird,fourthird,twothird; + | ^~~~~~~~~ +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; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~~ +Compiling pbe_exchange.c... +Compiling pbe_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] 50 | double sevensixth; @@ -28959,47 +29016,18 @@ pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] 49 | double onesixth; | ^~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ -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; - | ^~ -atom.c: In function 'solve_Atom': -atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] - 314 | int it, converged, sz; - | ^~ -atom.c: In function 'solve_Scattering_State_Atom': -atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] - 546 | int st; - | ^~ +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... +Compiling becke_exchange.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; | ^~~~~~~~ -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; - | ^~~~~~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -atom.c: In function 'print_Atom': -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ +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; @@ -29034,14 +29062,31 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ -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; - | ^~~~~~~~ +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; + | ^~~~~~~~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +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... +Compiling xpansion.c... +Compiling gaussj.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 vanderbilt.c... +Compiling xpansion2.c... +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; @@ -29058,22 +29103,36 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -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; - | ^~ -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; - | ^~~~~ +Compiling generate_rho_semicore.c... +Compiling debug.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 rhamann.c... +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; + | ^~~~~ rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +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; + | ^~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -29091,45 +29150,8 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~ -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' 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); @@ -29137,6 +29159,24 @@ schrodin.c:46:16: note: 'de' was declared here 46 | double E, de, | ^~ +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; + | ^~~~~~~~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ +rhamann.c: In function 'solve_RelHamann': +rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 423 | R_Correlation_DFT (f, Vc, &ec, &pc); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rhamann.c:193:17: note: 'w1l_prime' was declared here + 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; + | ^~~~~~~~~ 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); @@ -29144,7 +29184,6 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ -make[7]: 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); @@ -29152,10 +29191,7 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ -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; - | ^~~~~~~~~~ +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/pseudopotential/paw_atom' Compiling paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -29164,24 +29200,30 @@ Compiling paw_pauli.c... Compiling paw_orbitals.c... Compiling paw_kinetic_energy.c... -Compiling paw_potential.c... Compiling paw_dirac_exchange.c... +Compiling paw_potential.c... Compiling paw_vosko.c... Compiling paw_hartree.c... Compiling paw_core.c... -Compiling paw_comp_charge.c... Compiling paw_ion.c... +Compiling paw_comp_charge.c... Compiling paw_matrix_elements.c... Compiling paw_pred_cor.c... Compiling paw_loggrid.c... Compiling paw_bisect.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; + | ^~~~~ Compiling paw_error_function.c... -Compiling paw_get_inverse.c... -Compiling paw_my_constants.c... -Compiling paw_utilities.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... +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_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: 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); @@ -29336,22 +29378,14 @@ 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_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_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_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:116:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] + 116 | double *rgrid; + | ^~~~~ 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; @@ -29360,31 +29394,26 @@ paw_basis.c:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ +paw_potential.c: In function 'paw_print_paw_potential_to_file': paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -paw_orbitals.c: In function 'paw_solve_scattering_orbitals': -paw_basis.c: In function 'paw_scattering_test': -paw_orbitals.c:453:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 453 | double *rgrid; - | ^~~~~ -paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] - 1453 | int Ngrid; - | ^~~~~ -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_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_scattering_test': +paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] + 1453 | int Ngrid; + | ^~~~~ +Compiling paw_get_inverse.c... +Compiling paw_my_constants.c... +Compiling paw_utilities.c... +Compiling paw_output.c... +Compiling paw_sdir.c... +Compiling paw_my_memory.c... 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]); @@ -29413,6 +29442,13 @@ 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]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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]); @@ -29454,10 +29490,9 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' -Compiling nwpw_scratch.F... -Compiling nwpw_list.F... Compiling nwpw_scf_mixing.F... +Compiling nwpw_list.F... +Compiling nwpw_scratch.F... Compiling nwpw_spline.F... Compiling nwpw_interp.F... Compiling kerker_G.F... @@ -29467,12 +29502,28 @@ Compiling pair_dist2.F... Compiling pair_distab.F... Compiling auto_corr.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling generate_unfolded_xyz.F... Compiling matrix.f... Compiling simp.F... Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 163 | > mt_dbl,9,unita)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 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 getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... @@ -29493,29 +29544,9 @@ Compiling nwpw_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... -pair_distab.F:61:43: - - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 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 BA_memory.F... Compiling btdb.F... Compiling beom.F... -Compiling nwpw_cosmo.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_born.F... -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 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 nwpw_cdft.F... -Compiling nwpw_fftpack3d.F... analysis_expansion_coef.F:70:49: 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) @@ -29524,70 +29555,17 @@ 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)). -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_fftpack3d.F:246:21: - - 50 | call dcffti(nz,tmp(tz)) - | 2 -...... - 246 | call dcffti(nz,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:23: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:250:37: - - 54 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 2 -...... - 250 | call jcopy(nz,A(indx),inc3c,tmp,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:24: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:251:28: - - 55 | call dcfftb(nz,tmp,tmp(tz)) - | 2 -...... - 251 | call dcfftb(nz,tmp,tmp(tz)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -nwpw_fftpack3d.F:344:24: - - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 -...... - 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_fftpack3d.F:344:28: +cpsi_data.F:529:36: - 175 | call dcfftf(ny,tmp,tmp(ty)) - | 2 + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 ...... - 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)). + 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_gaunt.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... nwpw_expression.F:79:60: 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) @@ -29612,6 +29590,21 @@ 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 nwpw_compcharge.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_': +Compiling nwpw_born.F... +nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] + 250 | int sock = 0, valread; + | ^~~~~~~ +Compiling nwpw_cdft.F... +Compiling nwpw_gintegrals3.F... +Compiling nwpw_xc.F... +Compiling nwpw_fftpack3d.F... +Compiling nwpw_vosko.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]; @@ -29619,18 +29612,12 @@ nwpw_emachine.c:188:31: warning: unused variable 'tmps' [-Wunused-variable] 188 | char lexpr[500],rexpr[500],tmps[10],tmpss[10]; | ^~~~ +Compiling nwpw_gga.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_cdft.F:65:32: - - 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) - | 2 -...... - 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)). +Compiling nwpw_SpecialKummer.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; @@ -29639,22 +29626,9 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -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)). -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 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_GaussBessel.F... +Compiling nwpw_WGaussian.F... +Compiling nwpw_gauss_weights.F... nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -29719,16 +29693,78 @@ 256 | > btdb_put(rtdb,'nwpw_cosmo:Qion',mt_dbl,1,Qion) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling nwpw_gaunt.F... -Compiling nwpw_compcharge.F... -Compiling nwpw_gintegrals3.F... -Compiling nwpw_xc.F... -Compiling nwpw_vosko.F... -Compiling nwpw_gga.F... -Compiling nwpw_SpecialKummer.F... -Compiling nwpw_GaussBessel.F... -Compiling nwpw_WGaussian.F... -Compiling nwpw_gauss_weights.F... +nwpw_fftpack3d.F:246:21: + + 50 | call dcffti(nz,tmp(tz)) + | 2 +...... + 246 | call dcffti(nz,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:23: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:250:37: + + 54 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 2 +...... + 250 | call jcopy(nz,A(indx),inc3c,tmp,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:24: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:251:28: + + 55 | call dcfftb(nz,tmp,tmp(tz)) + | 2 +...... + 251 | call dcfftb(nz,tmp,tmp(tz)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +nwpw_fftpack3d.F:344:24: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 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_fftpack3d.F:344:28: + + 175 | call dcfftf(ny,tmp,tmp(ty)) + | 2 +...... + 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_cdft.F:65:32: + + 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) + | 2 +...... + 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_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -31238,8 +31274,8 @@ Making all in md_xs make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' Making all in FEFF6L -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs/FEFF6L' +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/nwpwlib/md_xs' Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... @@ -31417,26 +31453,15 @@ Compiling nwpwxc_c_p91.F... Compiling nwpwxc_c_p91_vwn5.F... Compiling nwpwxc_c_pw91lda.F... -Compiling nwpwxc_c_pbe.F... Compiling nwpwxc_c_sogga.F... +Compiling nwpwxc_c_pbe.F... +Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... -Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_vs98.F... Compiling nwpwxc_c_lsda.F... Compiling nwpwxc_c_vwn1.F... Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... -Compiling nwpwxc_c_vwn3.F... -Compiling nwpwxc_c_vwn4.F... -Compiling nwpwxc_c_vwn5.F... -Compiling nwpwxc_cs00.F... -Compiling nwpwxc_c_op.F... -Compiling nwpwxc_vdw3b.F... -Compiling nwpwxc_vdw3c.F... -Compiling nwpwxcP_xc_b97.c... -Compiling nwpwxc_x_b97.F... -Compiling nwpwxc_c_b97.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -31447,30 +31472,37 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here +Compiling nwpwxc_c_vwn2.F... +Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vwn5.F... +Compiling nwpwxc_c_op.F... +Compiling nwpwxc_cs00.F... +Compiling nwpwxc_vdw3b.F... +Compiling nwpwxc_vdw3c.F... +Compiling nwpwxcP_xc_b97.c... +Compiling nwpwxc_x_b97.F... +Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': -Compiling nwpwxc_x_pw6.F... nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ 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_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... Compiling nwpwxc_x_pw91.F... -Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh -Compiling nwpwxc_c_scan.F... -using existing dftd3.tgz +Compiling nwpwxc_x_pw6.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_x_b86b.F... nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -31551,8 +31583,8 @@ 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) -patching file nwpwxc_vdw3a.F -Compiling nwpwxc_vdw3a.F... +Compiling nwpwxc_x_scan.F... +Compiling nwpwxc_c_scan.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; | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ @@ -31565,12 +31597,16 @@ nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here 552 | double Gec_a0_ra,Gec_a0_rara; | ^~~~~~~~~ +./build_dftd3a.sh nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] -nwpwxc_vdw3a.F:1785:41: +using existing dftd3.tgz +patching file nwpwxc_vdw3a.F +Compiling nwpwxc_vdw3a.F... +nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') | 2 @@ -31744,8 +31780,8 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/libraryps' Making all in pspw make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw' -Compiling task_pspw.F... Making all in lib +Compiling task_pspw.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib' Making all in psi make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/psi' @@ -31753,10 +31789,10 @@ Compiling dipole.F... Compiling dipole_efield.F... Compiling orthocheck.f... -Compiling psi.F... Compiling psi_spin2.F... Compiling geodesic.F... Compiling geodesic2.F... +Compiling psi.F... Compiling Grassman.F... Compiling psi_dmatrix.F... Compiling psi_read.F... @@ -31770,14 +31806,19 @@ Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.F... -rho_write.F:90:26: +v_psi_write.F:101:26: - 89 | call iwrite(6,version,1) + 100 | call iwrite(6,version,1) | 2 - 90 | call iwrite(6,nfft,3) + 101 | call iwrite(6,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +v_psi_write.F:104:26: + + 100 | call iwrite(6,version,1) + | 2 +...... + 104 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) v_psi_read.F:89:22: @@ -31811,130 +31852,68 @@ 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) -rho_read.F:82:25: - - 81 | call iread(5,version,1) - | 2 - 82 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rho_read.F:104:56: - - 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) - | 2 -...... - 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) -v_psi_write.F:101:26: - - 100 | call iwrite(6,version,1) - | 2 - 101 | call iwrite(6,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -v_psi_write.F:104:26: - - 100 | call iwrite(6,version,1) - | 2 -...... - 104 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_dmatrix.F:338:20: - - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 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: +psi_read_filename.F:76:22: - 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) - | 2 -...... - 269 | call ycopy(np_i,0.0d0,0,dbl_mb(maxsum0(1)),1) + 75 | call iread(5,version,1) + | 2 + 76 | call iread(5,nfft,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Grassman.F:805:21: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 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)). -Grassman.F:805:29: - - 142 | call ycopy(2*n*nfft3d,A,1,C,1) - | 2 -...... - 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)). -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: +psi_read_filename.F:79:22: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 108 | call iwrite(6,ne,2) - | 1 + 79 | call iread(5,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: +psi_read_filename.F:87:56: - 104 | call iwrite(6,version,1) - | 2 -...... - 264 | call iwrite(6,nfft,3) - | 1 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 86 | msglen = 3 + 87 | 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) -psi_write.F:267:26: +psi_read_filename.F:93:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 267 | call iwrite(6,ne,2) - | 1 + 93 | 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_write.F:425:26: +psi_read_filename.F:235:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 425 | call iwrite(6,nfft,3) - | 1 + 235 | call iread(5,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: +psi_read_filename.F:238:25: - 104 | call iwrite(6,version,1) - | 2 + 75 | call iread(5,version,1) + | 2 ...... - 428 | call iwrite(6,ne,2) - | 1 + 238 | call iread(5,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_read_filename.F:259:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 583 | call iwrite(6,nfft,3) - | 1 + 259 | 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) -psi_write.F:586:26: +psi_read_filename.F:265:56: - 104 | call iwrite(6,version,1) - | 2 + 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 ...... - 586 | call iwrite(6,ne,2) - | 1 + 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) psi_write_filename.F:92:26: @@ -32094,69 +32073,107 @@ 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_read_filename.F:76:22: +psi_write.F:105:26: - 75 | call iread(5,version,1) - | 2 - 76 | call iread(5,nfft,3) - | 1 + 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_read_filename.F:79:22: +psi_write.F:108:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 79 | call iread(5,ne,2) - | 1 + 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_read_filename.F:87:56: +psi_write.F:264:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 86 | msglen = 3 - 87 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 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_read_filename.F:93:56: +psi_write.F:267:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 93 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) - | 1 + 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_read_filename.F:235:25: +psi_write.F:425:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 235 | call iread(5,nfft,3) - | 1 + 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_read_filename.F:238:25: +psi_write.F:428:26: - 75 | call iread(5,version,1) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 238 | call iread(5,ne,2) - | 1 + 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_read_filename.F:259:56: +psi_write.F:583:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 + 104 | call iwrite(6,version,1) + | 2 ...... - 259 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft) - | 1 + 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_read_filename.F:265:56: +psi_write.F:586:26: - 85 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + 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) +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) +rho_read.F:82:25: + + 81 | call iread(5,version,1) + | 2 + 82 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rho_read.F:104:56: + + 95 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) | 2 ...... - 265 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne) + 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) +Grassman.F:805:21: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 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)). +Grassman.F:805:29: + + 142 | call ycopy(2*n*nfft3d,A,1,C,1) + | 2 +...... + 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)). psi_new.F:138:42: 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) @@ -32165,6 +32182,25 @@ 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)). +psi_dmatrix.F:338:20: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 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: + + 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) + | 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) +Compiling polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -32467,8 +32503,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' Compiling psi_H.F... -Compiling psi_Hv4.F... Compiling electron.F... +Compiling psi_Hv4.F... psi_H.F:113:42: 107 | > dbl_mb(Hpsi_r(1))) @@ -32503,16 +32539,6 @@ 555 | integer vpsi(2),Horb_r(2) | ^ note: 'horb_r' declared here -psi_H.F:755:72: - - 755 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) - | ^ -Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] -psi_H.F:726:31: - - 726 | integer vpsi(2),Horb_r(2) - | ^ -note: 'horb_r' declared here electron.F:2375:25: 2143 | call Pack_c_Copy(1,psi_k(1+(n-1)*npack1), @@ -32569,6 +32595,16 @@ 2775 | > 2*npack0,dcpl_mb(vc(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +psi_H.F:755:72: + + 755 | call D3dB_r_Zero(1,dbl_mb(Horb_r(1))) + | ^ +Warning: 'horb_r' may be used uninitialized [-Wmaybe-uninitialized] +psi_H.F:726:31: + + 726 | integer vpsi(2),Horb_r(2) + | ^ +note: 'horb_r' declared here make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/electron' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -32723,52 +32759,6 @@ Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... -Compiling r2scan.f... -Compiling pw91c.f... -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... -v_bwexc_euv.F:94:72: - - 94 | tmp(1) = fdn(1) - | ^ -Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:36:33: - - 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) - | ^ -note: 'fdn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_bwexc_euv.F:394:72: - - 394 | fn(1) = xfn(1) - | ^ -Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:28: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfn' declared here -v_bwexc_euv.F:398:72: - - 398 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_bwexc_euv.F:42:36: - - 42 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -32785,26 +32775,7 @@ 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)). -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here +Compiling r2scan.f... v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -32905,9 +32876,75 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +Compiling pw91c.f... +Compiling pbe96x.f... +Compiling pbe96c.f... +Compiling m06.f... +Compiling m06-l.f... +v_bwexc_euv.F:94:72: + + 94 | tmp(1) = fdn(1) + | ^ +Warning: 'fdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:36:33: + + 36 | integer agr(3),fn(2),fdn(3),tmp(2),rhog(2),xce(2) + | ^ +note: 'fdn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_bwexc_euv.F:394:72: + + 394 | fn(1) = xfn(1) + | ^ +Warning: 'xfn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:28: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfn' declared here +v_bwexc_euv.F:398:72: + + 398 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_bwexc_euv.F:42:36: + + 42 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here Compiling vdw-DF.F... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -32926,7 +32963,6 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -32966,8 +33002,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/hfx' Compiling pspw_hfx.F... -Compiling pspw_shfx.F... Compiling pspw_hfx_localized.F... +Compiling pspw_shfx.F... pspw_hfx_localized.F:306:23: 296 | > psi_r,1, @@ -33177,8 +33213,8 @@ Compiling psp_olddebug.F... Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... -Compiling semicore.F... Compiling psp_stress.F... +Compiling semicore.F... Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... @@ -33286,6 +33322,36 @@ 817 | real*8 density_total,density(2),edftu1,pdftu1 | ^ note: 'density' declared here +psp_olddebug.F:227:72: + + 227 | > dbl_mb(sum(1)+3*(n-1))) + | ^ +Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[0]' was declared here +psp_olddebug.F:229:72: + + 229 | > dbl_mb(sum(1)+1+3*(n-1))) + | ^ +Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[1]' was declared here +psp_olddebug.F:231:72: + + 231 | > dbl_mb(sum(1)+2+3*(n-1))) + | ^ +Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] +psp_olddebug.F:35:18: + + 35 | integer G(3),npack1,nion,nu + | ^ +note: 'g[2]' was declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -33477,36 +33543,6 @@ 4495 | > fion) | 1 Warning: Type mismatch in argument 'dng_notpaw' at (1); passed REAL(8) to COMPLEX(8) -psp_olddebug.F:227:72: - - 227 | > dbl_mb(sum(1)+3*(n-1))) - | ^ -Warning: 'g[0]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: - - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[0]' was declared here -psp_olddebug.F:229:72: - - 229 | > dbl_mb(sum(1)+1+3*(n-1))) - | ^ -Warning: 'g[1]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: - - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[1]' was declared here -psp_olddebug.F:231:72: - - 231 | > dbl_mb(sum(1)+2+3*(n-1))) - | ^ -Warning: 'g[2]' may be used uninitialized [-Wmaybe-uninitialized] -psp_olddebug.F:35:18: - - 35 | integer G(3),npack1,nion,nu - | ^ -note: 'g[2]' was declared here psp.F:4339:22: 4337 | call iread(5,psp_type,1) @@ -33986,49 +34022,49 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Compiling pspw_Grsm_list.F... Compiling pspw_lmbfgs.F... -Compiling pspw_lmbfgs3.F... Compiling pspw_lmbfgs2.F... +Compiling pspw_lmbfgs3.F... Compiling pspw_diis.F... Compiling pspw_rmmdiis.F... -pspw_lmbfgs2.F:83:32: +pspw_lmbfgs.F:91:36: - 59 | call yscal(ngras,(-1.0d0),g,1) - | 2 + 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) + | 2 ...... - 83 | call yscal(ngras,(-1.0d0),dbl_mb(yy(1)),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: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_lmbfgs3.F:80:40: @@ -34046,22 +34082,62 @@ 93 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:91:36: +pspw_diis.F:78:26: - 66 | call DSCAL_OMP(ngras,(-1.0d0),g,1) - | 2 + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 ...... - 91 | call DSCAL_OMP(ngras,(-1.0d0),dbl_mb(yy(1)),1) - | 1 + 78 | call ycopy(max_list,d,1,c,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_diis.F:79:35: + + 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) + | 2 +...... + 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_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_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) @@ -34086,46 +34162,6 @@ 149 | call Pack_cc_dot(1,psi_out,psi_out,w) | 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)), - | 2 -...... - 111 | > s, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_lmbfgs.F:116:39: - - 90 | call DAXPY_OMP(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 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_lmbfgs.F:116:55: - - 90 | call DAXPY_OMP(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 -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) - | 2 -...... - 78 | call ycopy(max_list,d,1,c,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_diis.F:79:35: - - 25 | call ycopy(max_list*max_list,0.0d0,0,B,1) - | 2 -...... - 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) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -34244,18 +34280,101 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d_stress.F... -Compiling kbppv3d.F... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling integrate_d_stress_new.F... -Compiling integrate_kbppv3d.f... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e.f... +psp_formatter_input.F:238:36: + + 192 | > mt_int,1,kbpp_number)) + | 2 +...... + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 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) +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) +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) + | 2 + 370 | call iwrite(2,version,1) + 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: + + 372 | call dwrite(2,unita,9) + | 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) +kbppv3.F:375:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 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:392:41: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 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) +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.F:393:23: + + 372 | call dwrite(2,unita,9) + | 2 +...... + 393 | 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: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) @@ -34304,7 +34423,6 @@ 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 integrate_kbppv3e_ray.f... pawppv1.F:117:48: 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34409,25 +34527,6 @@ 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 kbppv3e.F... -Compiling integrate_e_stress.F... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling integrate_e_stress_new.F... -kbpp_orb.F:103:48: - - 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 103 | 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:79:33: 41 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) @@ -34444,6 +34543,14 @@ 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) +kbpp_orb.F:103:48: + + 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 103 | 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_orb.F:275:23: 274 | call iwrite(2,version,1) @@ -34467,94 +34574,57 @@ 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_e_stress_ray.F... -psp_formatter.F:78:33: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 78 | > mt_dbl,1,rlocal) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 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) -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) - | 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) -kbppv3.F:371:23: +Compiling integrate_kbpp_orb.F... +Compiling integrate_pawppv1.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... +Compiling integrate_kbppv3d.f... +Compiling integrate_d_stress.F... +Compiling integrate_kbppv3d_new.f... +Compiling integrate_d_stress_new.F... +kbppv3d.F:431:23: - 369 | call iwrite(2,psp_type,1) + 429 | call iwrite(2,psp_type,1) | 2 - 370 | call iwrite(2,version,1) - 371 | call iwrite(2,ngrid,3) + 430 | call iwrite(2,version,1) + 431 | 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: +kbppv3d.F:434:23: - 372 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 - 373 | call cwrite(2,atom,2) - 374 | call dwrite(2,amass,1) + 433 | call cwrite(2,atom,2) + 434 | call dwrite(2,amass,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:375:23: +kbppv3d.F:435:23: - 372 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 375 | call dwrite(2,zv,1) + 435 | 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:392:41: +kbppv3d.F:452:41: - 372 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 392 | if (version.eq.4) call dwrite(2,rlocal,1) + 452 | 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:393:23: +kbppv3d.F:453:23: - 372 | call dwrite(2,unita,9) + 432 | call dwrite(2,unita,9) | 2 ...... - 393 | call dwrite(2,rcore,1) + 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 kbppv3e.F... +Compiling kbppv3e_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -34578,69 +34648,6 @@ 321 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e_stress.F:112:48: - - 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 112 | 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) -kbppv3e_stress.F:113:49: - - 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 113 | 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) -kbppv3e_stress.F:342:23: - - 341 | call iwrite(2,version,1) - | 2 - 342 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:431:23: - - 429 | call iwrite(2,psp_type,1) - | 2 - 430 | call iwrite(2,version,1) - 431 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3d.F:434:23: - - 432 | call dwrite(2,unita,9) - | 2 - 433 | call cwrite(2,atom,2) - 434 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:435:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 435 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3d.F:452:41: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 452 | 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) -kbppv3d.F:453:23: - - 432 | call dwrite(2,unita,9) - | 2 -...... - 453 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e.F:124:48: 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -34697,6 +34704,35 @@ 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 integrate_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +kbppv3e_stress.F:112:48: + + 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 112 | 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) +kbppv3e_stress.F:113:49: + + 107 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 113 | 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) +kbppv3e_stress.F:342:23: + + 341 | call iwrite(2,version,1) + | 2 + 342 | 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_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3d.F:297:72: 297 | > ierr) @@ -34769,24 +34805,56 @@ make[5]: Entering 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' Compiling wvfnc_init_input.F... +Compiling wvfnc_init.F... Compiling wvfnc_new.F... Compiling wvfnc_expander_input.F... -Compiling wvfnc_init.F... Compiling wvfnc_expander.F... Compiling wvfnc_reformat.F... Compiling wvfnc_ionize.F... -Compiling wvfnc_convert_restricted.F... Compiling wvfnc_adjust.F... +Compiling wvfnc_convert_restricted.F... Compiling v_wvfnc_init_input.F... -Compiling v_wvfnc_new.F... Compiling v_wvfnc_init.F... -Compiling pspw_wannier.F... +Compiling v_wvfnc_new.F... Compiling pspw_wannier_input.F... Compiling silvestrelli_overlap.F... +Compiling pspw_wannier.F... Compiling silvestrelli_minimize.F... Compiling pspw_wannier_old.F... -Compiling silvestrelli_minimize_old.F... Compiling silvestrelli_overlap_old.F... +Compiling silvestrelli_minimize_old.F... +Compiling pspw_wannier2.F... +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)). +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)). wvfnc_init_input.F:244:43: 234 | > mt_int,1,nup)) @@ -34811,25 +34879,83 @@ 254 | > mt_log,1,restricted)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling pspw_translate.F... -Compiling pspw_wannier2.F... -wvfnc_reformat.F:67:19: +wvfnc_expander.F:63:19: - 66 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 - 67 | call iread(5,ngrid,3) + 63 | call iread(5,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling wvfnc_expand_cell.F... -v_wvfnc_init_input.F:154:35: +wvfnc_expander.F:66:19: - 144 | > mt_int,1,nup)) - | 2 + 62 | call iread(5,version,1) + | 2 ...... - 154 | > mt_log,1,restricted)) - | 1 + 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)). +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)). -Compiling expand_cell.F... +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_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_new.F:169:20: 168 | call iwrite(6,version,1) @@ -34837,22 +34963,130 @@ 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_ionize.F:84:19: +wvfnc_new.F:172:20: - 83 | call iread(5,version,1) + 168 | call iwrite(6,version,1) + | 2 +...... + 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_new.F:199:26: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 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) +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)). +pspw_wannier2.F:236:28: + + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 +...... + 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_wannier2.F:237:28: + + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 +...... + 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)). +wvfnc_convert_restricted.F:60:19: + + 59 | call iread(5,version,1) | 2 - 84 | call iread(5,ngrid,3) + 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_new.F:172:20: +wvfnc_convert_restricted.F:63:19: - 168 | call iwrite(6,version,1) + 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: + + 77 | call iwrite(6,version,1) + | 2 + 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_convert_restricted.F:81:20: + + 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) -Compiling band_reformat_c_wvfnc.F... +wvfnc_convert_restricted.F:102:23: + + 61 | call dread(5,unita,9) + | 2 +...... + 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_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) @@ -34884,30 +35118,6 @@ 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_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 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_reformat.F:123:24: 83 | call dwrite(6,unita2,9) @@ -34916,14 +35126,37 @@ 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)). -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) + 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: + + 59 | call iread(5,version,1) + | 2 +...... + 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_convert_restricted.F:118:19: + + 59 | call iread(5,version,1) + | 2 +...... + 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: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_ionize.F:87:19: 83 | call iread(5,version,1) @@ -34947,13 +35180,6 @@ 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_adjust.F:163:19: - - 162 | call iread(5,version,1) - | 2 - 163 | 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:128:23: 85 | call dread(5,unita,9) @@ -34962,14 +35188,6 @@ 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_adjust.F:166:19: - - 162 | call iread(5,version,1) - | 2 -...... - 166 | call iread(5,ne0,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_ionize.F:134:26: 103 | call dwrite(6,unita,9) @@ -34978,6 +35196,37 @@ 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)). +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 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_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_adjust.F:163:19: + + 162 | call iread(5,version,1) + | 2 + 163 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_adjust.F:166:19: + + 162 | call iread(5,version,1) + | 2 +...... + 166 | call iread(5,ne0,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) wvfnc_adjust.F:172:20: 171 | call iwrite(6,version,1) @@ -35057,7 +35306,6 @@ 339 | call iread(3,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling makenodefunctions.F... wvfnc_adjust.F:404:19: 162 | call iread(5,version,1) @@ -35074,207 +35322,41 @@ 407 | call iread(4,ne0,2) | 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_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)). -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: - - 77 | call iwrite(6,version,1) - | 2 - 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_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 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_convert_restricted.F:102:23: - - 61 | call dread(5,unita,9) - | 2 -...... - 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_convert_restricted.F:105:24: - - 79 | call dwrite(6,unita,9) - | 2 -...... - 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)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 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)). -wvfnc_convert_restricted.F:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 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_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 118 | 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_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)). -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_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: +silvestrelli_overlap_old.F:53:72: - 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_init.F:141:22: + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: - 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)). -v_wvfnc_init.F:46:59: + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here +silvestrelli_overlap.F:60:72: - 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)). -v_wvfnc_init.F:90:20: + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:22: - 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: + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here +Compiling pspw_translate.F... +Compiling expand_cell.F... +Compiling wvfnc_expand_cell.F... +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... +silvestrelli_overlap.F:187:72: - 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: + 187 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:168:22: - 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)). + 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here wvfnc_expand_cell.F:61:19: 60 | call iread(5,version,1) @@ -35342,30 +35424,6 @@ 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)). -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)). -pspw_wannier2.F:236:28: - - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 -...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_wannier2.F:237:28: - - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 -...... - 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)). band_reformat_c_wvfnc.F:49:19: 48 | call iread(5,version,1) @@ -35476,36 +35534,14 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here -silvestrelli_overlap.F:187:72: - - 187 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:168:22: +expand_cell.F:51:44: - 168 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here + 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)). 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 @@ -35517,61 +35553,45 @@ Making all in cpsd make[5]: Entering 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' -Compiling cpmd_input.F... Compiling cpsd_input.F... +Compiling cpmd_input.F... Compiling cpsdv5.F... -cpsdv5.F:790:2: - - 790 | #warning backspace - | 1~~~~~~ -Warning: #warning backspace [-Wcpp] +Compiling cpmdv5.F... Compiling mmsdv1.F... Compiling inner_loop_md.F... -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)). -Compiling cpmdv5.F... Compiling mm_loop.F... Compiling psi_lmbda.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 psi_lmbda_paw.f... Compiling psi_lmbda_sic.f... -cpmd_input.F:172:54: +Compiling psi_lmbda_paw.f... +Compiling psi_lmbda2.f... +cpsdv5.F:790:2: - 155 | > geometry_optimize) - | 2 -...... - 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)). + 790 | #warning backspace + | 1~~~~~~ +Warning: #warning backspace [-Wcpp] +Compiling psi_lmbda3.f... Compiling psi_lmbda_omp.F... Compiling fei_output.F... Compiling dipole_motion.F... -Compiling psi_lmbda3.f... Compiling pspw_et.F... -Compiling psi_lmbda2.f... Compiling runsocket.F... Compiling inner_loop.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)). inner_loop_md.F:465:27: 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) @@ -35588,21 +35608,37 @@ 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)). -psi_lmbda3.f:179:20: +cpsd_input.F:136:54: - 126 | > tmp(s21),n, - | 2 + 116 | > geometry_optimize) + | 2 ...... - 179 | > psi1(1,n1(ms)),2*npack1, - | 1 + 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)). +inner_loop.F:477:27: + + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + | 2 +...... + 477 | > dcpl_mb(tmp1(1)), + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psi_lmbda3.f:182:20: +inner_loop.F:538:30: - 129 | > tmp(sa1),n) - | 2 + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + | 2 ...... - 182 | > psi2(1,n1(ms)),2*npack1) - | 1 + 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)). +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)). runsocket.F:100:42: @@ -35620,6 +35656,30 @@ 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(*)). +cpmd_input.F:172:54: + + 155 | > geometry_optimize) + | 2 +...... + 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)). +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)). cpmdv5.F:354:50: 230 | call ycopy(60,0.0d0,0,E,1) @@ -35636,30 +35696,6 @@ 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)). -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))) - | 2 -...... - 477 | > dcpl_mb(tmp1(1)), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: - - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) - | 2 -...... - 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)). 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 @@ -35690,6 +35726,15 @@ Compiling cgminimize2.F... Compiling cgminimizeABC.F... Compiling bfgsminimize.F... +Compiling bfgsminimize2.F... +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 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)). pspw_energy.F:65:51: 49 | > runme)) @@ -35706,25 +35751,6 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize.F... -Compiling bybminimize0.F... -Compiling sdminimize.F... -Compiling bybminimize2.F... -Compiling nominimize.F... -Compiling md_energy.F... -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 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_director.F... -Compiling kp_structure.F... cgsdv5.F:709:25: 706 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35757,50 +35783,38 @@ 727 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:719:25: +cgoptimize1.F:716:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 719 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -mmmdv1.F:729:25: +cgoptimize1.F:719:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 719 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:729:25: + + 713 | 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: +cgoptimize1.F:732:25: - 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | 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) -pspw_director.F:215:34: - - 215 | 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] -pspw_director.F:179:34: - - 179 | 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] -pspw_director.F:154:34: - - 154 | 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] -pspw_director.F:135:34: - - 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] cgmdv5.F:1079:25: 1076 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) @@ -35833,6 +35847,54 @@ 1095 | > 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) +cgsd_energy.F:281:36: + + 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) + | 2 + 280 | call ecce_print1('iterative total energy difference', + 281 | > mt_dbl, deltae, 1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +cgsd_energy.F:1209:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 1209 | 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) +cgsd_energy.F:1547:19: + + 101 | call ycopy(40,0.0d0,0,E,1) + | 2 +...... + 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) cgmontecarlov1.F:769:27: 197 | call ycopy(30,0.0d0,0,E,1) @@ -35873,38 +35935,46 @@ 1072 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:716:25: +Compiling bfgsminimize3.F... +Compiling bfgsminimizeABC.F... +Compiling bybminimize0.F... +Compiling bybminimize.F... +Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... +pspw_director.F:215:34: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 3,dipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:719:25: + 215 | 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] +pspw_director.F:179:34: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 719 | > 3,cdipole) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: + 179 | 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] +pspw_director.F:154:34: - 713 | 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) -cgoptimize1.F:732:25: + 154 | 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] +pspw_director.F:135:34: - 713 | 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) + 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] +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 bybminimize.F:270:72: 270 | deltae = Enew-Eold @@ -35915,30 +35985,16 @@ 45 | real*8 Enew,Eold,alpha | ^ note: 'enew' was declared here -cgsd_energy.F:281:36: - - 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) - | 2 - 280 | call ecce_print1('iterative total energy difference', - 281 | > mt_dbl, deltae, 1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -cgsd_energy.F:1209:19: +cgoptimize1.F:429:13: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 1209 | 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) -cgsd_energy.F:1547:19: + 429 | if (opt_algorithm.eq.0) then + | ^ +Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +cgoptimize1.F:75:27: - 101 | call ycopy(40,0.0d0,0,E,1) - | 2 -...... - 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) + 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 @@ -35955,26 +36011,6 @@ 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 -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 cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -36007,14 +36043,6 @@ Compiling orb.F... Compiling pspw_Lubin_water_analysis.F... Compiling pspw_atom_analysis.F... -orb.F:75:45: - - 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) - | 2 -...... - 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)). analysis.F:167:40: 144 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -36023,6 +36051,14 @@ 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)). +orb.F:75:45: + + 69 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) + | 2 +...... + 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)). Compiling pspw_APC.F... Compiling pspw_atom_Efield.F... Compiling util_diag_jacobi.F... @@ -36355,13 +36391,13 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' 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' make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_LJ' Making all in pspw_Q make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' Compiling pspw_Q.F... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/qmmm/pspw_Q' @@ -36467,10 +36503,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' Compiling pspw_dplot_input.F... -Compiling pspw_dplot_iteration.F... Compiling pspw_dplot.F... -Compiling Ursenbach_smoother.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) @@ -36569,11 +36605,6 @@ 261 | > fractional,dbl_mb(occ2(1))) | 1 Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) -pspw_dplot.F:273:72: - - 273 | > .false.,tag) - | 1 -Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) ELF.F:446:72: 446 | tsum = tsum * dv @@ -36584,6 +36615,11 @@ 385 | real*8 summ(100),tsum,msum,x,y,z,dv,dx,dy,dz,rr,rrmin | ^ note: 'tsum' declared here +pspw_dplot.F:273:72: + + 273 | > .false.,tag) + | 1 +Warning: Type mismatch in argument 'psi_r' at (1); passed COMPLEX(8) to REAL(8) make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/dplot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpspw.lock @@ -36597,17 +36633,41 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/pspw/lcao' Compiling lcao_wvfnc.F... Compiling wvfnc_new_lcao_density.F... -Compiling lcao_generate_smatrix.F... Compiling lcao_write_matrix.F... +Compiling lcao_generate_smatrix.F... Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... -Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_generate_vnlmatrix.F... +Compiling lcao_generate_vhxcmatrix.F... Compiling lcao_init_dn.F... Compiling lcao_new_dn.F... -Compiling lcao_write_psi.F... Compiling lcao_make_psi.F... +Compiling lcao_write_psi.F... Compiling lcaov1.F... +wvfnc_new_lcao_density.F:371:29: + + 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) + | 2 +...... + 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_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:98:30: 75 | call Pack_c_unpack(0,dcpl_mb(vl(1))) @@ -36640,30 +36700,6 @@ 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)). -wvfnc_new_lcao_density.F:371:29: - - 358 | > call D3dB_rr_Sum2(1,dbl_mb(v_field(1)),dbl_mb(vall(1))) - | 2 -...... - 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_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) @@ -37040,9 +37076,9 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... +Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... Compiling paw_hypergeom1F1.F... -Compiling paw_double_factorial.F... paw_hypergeom1F1.F:12:48: 12 | DOUBLE PRECISION FUNCTION PAW_HYPERGEOM1F1 (N, L, Z) @@ -37086,8 +37122,8 @@ Making all in paw_vloc make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' -Compiling paw_matrix_vloc.F... Compiling paw_energy_vloc_atom.F... +Compiling paw_matrix_vloc.F... Compiling paw_vloc.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_vloc' @@ -37147,8 +37183,8 @@ Making all in paw_comp_pot make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_comp_pot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_comp_pot' -Compiling paw_pot_comp.F... Compiling paw_matrix_comp_pot.F... +Compiling paw_pot_comp.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_comp_pot' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/paw_comp_pot' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -37712,8 +37748,8 @@ Compiling paw_sd.F... Compiling paw_cpmd.F... Compiling paw_inner_loop.F... -Compiling paw_inner_loop_md.F... Compiling psi_marat_write.F... +Compiling paw_inner_loop_md.F... Compiling paw_output.F... paw_inner_loop.F:327:32: @@ -37892,15 +37928,15 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cgsd' Compiling paw_energy.F... -Compiling paw_gradient.F... Compiling paw_noit_energy.F... +Compiling paw_gradient.F... Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... -Compiling paw_bfgsminimize.F... Compiling paw_cgminimize.F... -Compiling paw_sdminimize.F... +Compiling paw_bfgsminimize.F... Compiling paw_nominimize.F... +Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... paw_minimizer.F:500:25: @@ -37959,16 +37995,6 @@ 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) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -paw_update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here paw_stress_fd.F:91:53: 79 | > mt_log,1,lstress_numerical)) @@ -38025,6 +38051,16 @@ 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_update_unitcell.F:31:72: + + 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +paw_update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/paw/cell_optimize' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpaw.lock @@ -38044,8 +38080,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' Compiling band_input.F... Making all in minimizer -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band' +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_input.F:282:54: 279 | > mulliken) @@ -38054,12 +38090,12 @@ 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-openmpi/src/nwpw/band/minimizer' Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... Compiling band_gradient.F... Compiling band_stress.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -38088,10 +38124,10 @@ Compiling c_cgminimizeABC.F... Compiling c_bfgsminimize.F... Compiling c_bfgsminimizeABC.F... -Compiling c_bybminimize.F... Compiling c_bybminimize0.F... -Compiling c_bybminimize2.F... +Compiling c_bybminimize.F... Compiling c_sdminimize.F... +Compiling c_bybminimize2.F... Compiling c_nominimize.F... c_cgsd_energy_stress.F:64:19: @@ -38238,6 +38274,21 @@ Compiling band_cpmd.F... Compiling band_inner_loop.F... Compiling band_inner_loop_md.F... +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) +band_inner_loop.F:389:72: + + 389 | > dte) + | 1 +Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:311:35: 154 | call ycopy(2*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1) @@ -38330,21 +38381,6 @@ 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_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi1' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'psi2' at (1); passed REAL(8) to COMPLEX(8) -band_inner_loop.F:389:72: - - 389 | > dte) - | 1 -Warning: Type mismatch in argument 'hpsi' at (1); passed REAL(8) to COMPLEX(8) band_inner_loop_md.F:516:17: 516 | if (np.gt.1) call Parallel_SumAll(eke) @@ -38466,6 +38502,7 @@ Compiling borbs_formatter.F... Compiling kbpp_band.F... Compiling kbpp_band_orb.F... +Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_local.F... Compiling integrate_kbpp_band_nonlocal.F... Compiling integrate_kbpp_band_orb.F... @@ -38477,28 +38514,10 @@ Compiling kbpp_band_stress.F... Compiling integrate_kbpp_band_stress_local.F... Compiling integrate_kbpp_band_stress_nonlocal.F... -Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling HGH_band_local.F... -Compiling HGH_band_nonlocal.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -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... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -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... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... Compiling integrate_kbpp_band_stress_ray.F... -Compiling setup_kbpp_band.f... Compiling integrate_kbpp_band_stress_local_new.F... +Compiling integrate_kbpp_band_stress_nonlocal_new.F... +Compiling HGH_band_local.F... kbpp_band.F:113:27: 112 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) @@ -38538,21 +38557,28 @@ 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_e_band_stress.F:117:48: +kbpp_band_stress.F:106:27: - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 + 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) + 106 | 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)). +kbpp_band_stress.F:110:27: + + 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + | 2 ...... - 117 | call Parallel_Brdcst_values(MASTER,msglen,rc) - | 1 + 110 | 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) -kbpp_e_band_stress.F:118:49: +kbpp_band_stress.F:316:23: - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,n_expansion) - | 1 + 315 | call iwrite(2,version,1) + | 2 + 316 | 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:104:48: @@ -38577,13 +38603,6 @@ 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_e_band_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | 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:246:23: 241 | call dwrite(2,unita,9) @@ -38592,29 +38611,62 @@ 246 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbpp_band_stress.F:106:27: - - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) - | 2 - 105 | call BRDCST(9+MSGDBL,amass,mdtob(msglen),MASTER) - 106 | 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)). -kbpp_band_stress.F:110:27: +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +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: - 104 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) | 2 ...... - 110 | call BRDCST(9+MSGDBL,rc,mdtob(msglen),MASTER) + 123 | call BRDCST(9+MSGDBL,rloc,mdtob(msglen),MASTER) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbpp_band_stress.F:316:23: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +hghpp_band.F:374:23: - 315 | call iwrite(2,version,1) + 372 | call iwrite(2,psp_type,1) | 2 - 316 | call iwrite(2,ngrid,3) + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 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) @@ -38663,54 +38715,8 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | 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)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 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_local.F... +Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -38774,6 +38780,34 @@ 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)). +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... +kbpp_e_band_stress.F:117:48: + + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 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) +kbpp_e_band_stress.F:118:49: + + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 118 | 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_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | 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_e_band_stress_local_new.F... +Compiling integrate_kbpp_e_band_stress_ray.F... rkbpp_band.F:854:72: 854 | return @@ -38784,6 +38818,8 @@ 791 | real*8 function sjx(x,l,cosx,sinx) | ^ note: '__result_sjx' was declared here +Compiling integrate_kbpp_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... rkbpp_band.F:761:72: 761 | f(k)=a*vv*rho(k) @@ -38895,53 +38931,6 @@ 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) - | 2 - 188 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_new.F:197:20: - - 187 | call iwrite(6,version,1) - | 2 -...... - 197 | 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_new.F:219:24: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_new.F:305:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 305 | call dwrite(6,rz,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -c_wvfnc_new.F:307:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 307 | 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:309:30: - - 189 | call dwrite(6,unita,9) - | 2 -...... - 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_adjust.F:169:19: 168 | call iread(5,version,1) @@ -39036,6 +39025,53 @@ 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_wvfnc_new.F:188:20: + + 187 | call iwrite(6,version,1) + | 2 + 188 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +c_wvfnc_new.F:197:20: + + 187 | call iwrite(6,version,1) + | 2 +...... + 197 | 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_new.F:219:24: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 219 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) !** should be writing zeros ** + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +c_wvfnc_new.F:305:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 305 | call dwrite(6,rz,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +c_wvfnc_new.F:307:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 307 | 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:309:30: + + 189 | call dwrite(6,unita,9) + | 2 +...... + 309 | call dwrite(6,ry,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) pspw_reformat_c_wvfnc.F:53:19: 52 | call iread(5,version,1) @@ -39886,6 +39922,22 @@ 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)). +BGrsm.F:113:34: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: + + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 +...... + 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)). cpsi_write.F:108:26: 107 | call iwrite(6,version,1) @@ -39965,22 +40017,6 @@ 598 | call iwrite(6,ne,2) | 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) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 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)). cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -40587,8 +40623,8 @@ 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 orb_pop_borb.F... +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -40615,14 +40651,6 @@ Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). Compiling band_APC.F... Compiling band_atom_Efield.F... -band_APC.F:55:52: - - 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) - | 2 -...... - 55 | 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)). band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), @@ -40633,6 +40661,14 @@ 52 | integer A_shift,sum_shift,psi_shift,eig_shift | ^ note: 'sum_shift' was declared here +band_APC.F:55:52: + + 51 | if (.not.btdb_get(rtdb,'nwpw:APC',mt_log,1,doapc)) + | 2 +...... + 55 | 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[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/band/analysis/APC' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libband.lock @@ -40662,8 +40698,8 @@ 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... -Compiling task_ofpw.F... make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw/minimizer' +Compiling task_ofpw.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -40829,13 +40865,6 @@ 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) @@ -40844,6 +40873,21 @@ 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) @@ -40860,14 +40904,6 @@ 84 | 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) -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:90:49: 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) @@ -40999,27 +41035,21 @@ Compiling dcfftf.F... Compiling scfftf.F... Compiling dcffti.F... -Compiling dcftb1.F... Compiling scffti.F... +Compiling dcftb1.F... Compiling scftb1.F... Compiling dcftf1.F... Compiling scftf1.F... -Compiling dcfti1.F... Compiling scfti1.F... +Compiling dcfti1.F... Compiling dpssb.F... -Compiling spssb2.F... Compiling spssb.F... Compiling dpssb2.F... +Compiling spssb2.F... +Compiling dpssb3.F... Compiling spssb3.F... -Compiling spssb4.F... -Compiling spssb5.F... -Compiling dpssf.F... -Compiling spssf.F... -Compiling dpssf2.F... -Compiling spssf2.F... Compiling dpssb4.F... -Compiling dpssb5.F... -Compiling dpssb3.F... +Compiling spssb4.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -41028,62 +41058,46 @@ 25 | ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssb2.F:26:43: - - 20 | do 103 i=2,ido,2 - | 2 -...... - 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 dpssf3.F... -dpssf3.F:44:41: +dpssb3.F:46:41: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 46 | 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) -dpssf3.F:45:43: +dpssb3.F:47:43: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 47 | 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) -dpssf3.F:46:41: +dpssb3.F:48:41: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 48 | 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) -dpssf3.F:47:43: +dpssb3.F:49:43: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 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 spssf3.F... -Compiling dpssf4.F... -Compiling dpssf5.F... -Compiling drfftb.F... -scfti1.F:14:72: - - 14 | 103 ntry = ntry+2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -scfti1.F:12:10: +dpssb2.F:26:43: - 12 | 102 ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -Compiling spssf4.F... + 20 | do 103 i=2,ido,2 + | 2 +...... + 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) dpssb4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41132,61 +41146,32 @@ 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 spssf5.F... -dpssb3.F:46:41: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 46 | 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) -dpssb3.F:47:43: - - 33 | do 103 i=2,ido,2 - | 2 -...... - 47 | 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) -dpssb3.F:48:41: +Compiling dpssb5.F... +Compiling spssb5.F... +Compiling dpssf.F... +Compiling spssf.F... +Compiling dpssf2.F... +Compiling spssf2.F... +scfti1.F:14:72: - 33 | do 103 i=2,ido,2 - | 2 -...... - 48 | 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) -dpssb3.F:49:43: + 14 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +scfti1.F:12:10: - 33 | do 103 i=2,ido,2 - | 2 -...... - 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 srfftf.F... -Compiling drffti.F... -dpssf2.F:25:41: + 12 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +dcfti1.F:19:72: - 20 | do 103 i=2,ido,2 - | 2 -...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:26:43: + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: - 20 | do 103 i=2,ido,2 - | 2 -...... - 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 drfftf.F... -Compiling drftb1.F... -Compiling srffti.F... -Compiling srfftb.F... + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here dpssb5.F:81:43: 54 | do 103 i=2,ido,2 @@ -41251,6 +41236,26 @@ 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) +dpssf2.F:25:41: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dpssf2.F:26:43: + + 20 | do 103 i=2,ido,2 + | 2 +...... + 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 dpssf3.F... +Compiling spssf3.F... +Compiling dpssf4.F... +Compiling spssf4.F... dpssf4.F:51:43: 34 | do 103 i=2,ido,2 @@ -41299,6 +41304,41 @@ 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) +dpssf3.F:44:41: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 44 | 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) +dpssf3.F:45:43: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 45 | 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) +dpssf3.F:46:41: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 46 | 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) +dpssf3.F:47:43: + + 31 | do 103 i=2,ido,2 + | 2 +...... + 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 dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... dpssf5.F:76:43: 49 | do 103 i=2,ido,2 @@ -41363,13 +41403,69 @@ 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 drftf1.F... +Compiling srfftb.F... +Compiling drfftf.F... +Compiling srfftf.F... +Compiling drffti.F... +Compiling srffti.F... +Compiling drftb1.F... Compiling srftb1.F... +Compiling drftf1.F... Compiling srftf1.F... Compiling drfti1.F... -Compiling sradb2.F... -Compiling dradb2.F... Compiling srfti1.F... +Compiling dradb2.F... +Compiling sradb2.F... +Compiling dradb3.F... +dradb2.F:33:44: + + 28 | do i = 1, (ido - 1)/2 + | 2 +...... + 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) +dradb2.F:34:46: + + 28 | do i = 1, (ido - 1)/2 + | 2 +...... + 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) +dradb3.F:46:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:47:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:48:44: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradb3.F:49:46: + + 33 | do i = 1, ((ido - 1)/2) + | 2 +...... + 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 sradb3.F... srfti1.F:16:72: 16 | 103 ntry = ntry+2 @@ -41380,22 +41476,11 @@ 14 | 102 ntry = ntryh(j) | ^ note: 'ntry' was declared here -Compiling sradb3.F... Compiling dradb4.F... Compiling sradb4.F... Compiling dradb5.F... -Compiling dradbg.F... Compiling sradb5.F... -Compiling sradbg.F... -Compiling dradf2.F... -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -Compiling sradf4.F... -Compiling sradf5.F... -Compiling dradf5.F... -Compiling dradfg.F... +Compiling dradbg.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -41444,6 +41529,9 @@ 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 sradbg.F... +Compiling sradf2.F... +Compiling dradf2.F... dradb5.F:71:44: 44 | do i = 1, ((ido - 1)/2) @@ -41523,6 +41611,7 @@ 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 dradf3.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -41554,6 +41643,11 @@ 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... +Compiling dradf5.F... +Compiling sradf5.F... dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -41664,66 +41758,8 @@ 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 dradfg.F... Compiling sradfg.F... -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here -dradb2.F:33:44: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 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) -dradb2.F:34:46: - - 28 | do i = 1, (ido - 1)/2 - | 2 -...... - 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 dradb3.F... -dradb3.F:46:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 46 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:47:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 47 | ch(1+i*2,k,2) = wa1(i*2-1)*di2 + wa1(i*2)*dr2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:48:44: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 48 | ch(i*2,k,3) = wa2(i*2-1)*dr3 - wa2(i*2)*di3 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradb3.F:49:46: - - 33 | do i = 1, ((ido - 1)/2) - | 2 -...... - 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) make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/fftpack' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libpfft.lock @@ -41736,16 +41772,16 @@ Making all in pfft make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/fft/pfft1.0/pfft' +Compiling blktrn.F... Compiling drain.F... Compiling fillup.F... -Compiling blktrn.F... Compiling mapfil.F... -Compiling xstop.F... Compiling mapchk.F... Compiling prlst2.F... +Compiling xstop.F... Compiling pairup.F... -Compiling igdiff.F... Compiling gexit.F... +Compiling igdiff.F... Compiling lstcnt.F... Compiling lstind.F... Compiling pfft.F... @@ -41754,8 +41790,8 @@ Compiling prfft.F... Compiling prffti.F... Compiling chk3d.F... -Compiling mfftr1.F... Compiling mfftc1.F... +Compiling mfftr1.F... Compiling mcfftr.F... Compiling mrfftr.F... Compiling pfft1i.F... @@ -41805,10 +41841,10 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/analyz' Compiling ana_angle.F... -Compiling ana_bond.F... Compiling ana_atrad.F... -Compiling ana_data.F... +Compiling ana_bond.F... Compiling ana_chgdst.F... +Compiling ana_data.F... Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... @@ -41816,39 +41852,21 @@ Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... -Compiling ana_inirms.F... Compiling ana_init.F... +Compiling ana_inirms.F... +Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... -Compiling ana_initx.F... -Compiling ana_rdhdr.F... Compiling ana_rama.F... +Compiling ana_rdhdr.F... Compiling ana_rdf.F... Compiling ana_rdfram.F... -Compiling ana_report.F... -Compiling ana_rmsdev.F... Compiling ana_rdref.F... Compiling ana_rdtop.F... +Compiling ana_report.F... +Compiling ana_rmsdev.F... Compiling ana_rtdbin.F... -Compiling ana_sizref.F... Compiling ana_select.F... -Compiling ana_tag.F... -Compiling ana_torsion.F... -Compiling ana_wtfram.F... -Compiling ana_task.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... -ana_tag.F:124:29: - - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) - | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). ana_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -41864,14 +41882,15 @@ 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) -ana_rdtop.F:165:29: +Compiling ana_sizref.F... +ana_rdfram.F:194:29: - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + 193 | call ga_brdcst(mag_d03,succes,ma_sizeof(mt_log,1,mt_byte),0) | 2 - 164 | if(ltop) then - 165 | call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + 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) (REAL(8)/LOGICAL(8)). +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling ana_tag.F... ana_report.F:135:58: 135 | + ndxj(j,3),jtxt(j),tim(j),100.0d0*tim(j)/(timf-timi) @@ -41882,13 +41901,8 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here -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_task.F... +Compiling ana_torsion.F... ana_pltgrd.F:159:29: 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) @@ -41897,6 +41911,28 @@ 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_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 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)). +Compiling ana_wtfram.F... +Compiling ana_wthdr.F... +ana_tag.F:124:29: + + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + | 2 + 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +Compiling ana_wrtpdb.F... +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.) @@ -41951,8 +41987,8 @@ Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... -Compiling prp_main.F... Compiling prp_init.F... +Compiling prp_main.F... md_input.F:1849:52: 1650 | if(.not.rtdb_put(irtdb,'md:port',mt_int,1,iport)) @@ -42157,15 +42193,14 @@ Compiling cf_init.F... Compiling cf_list.F... Compiling cf_main.F... -Compiling cf_pbc.F... Compiling cf_pairs.F... +Compiling cf_pbc.F... Compiling cf_rdgeom.F... -Compiling cf_grid.F... Compiling cf_shake.F... +Compiling cf_grid.F... Compiling cf_rdtop.F... Compiling cf_uhop.F... Compiling pme_init.F... -Compiling pme_grid.F... Compiling pme_fft.F... cf_rdgeom.F:162:28: @@ -42175,6 +42210,7 @@ 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 pme_grid.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -42613,8 +42649,8 @@ Compiling drdy_input.F... Compiling Input_for_drdy.F... Compiling drdy_synch.F... -Compiling read_drdy_rtdb.F... Compiling rgener.F... +Compiling read_drdy_rtdb.F... Compiling ratoms.F... Compiling rstat.F... Compiling rpath.F... @@ -42629,6 +42665,14 @@ Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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 pot2.F... Compiling rotmat.F... Compiling rotg.F... @@ -42652,21 +42696,8 @@ Compiling pmcube.F... Compiling fdiag.F... Compiling potsp.F... -Compiling projct.F... Compiling pythag.F... -Compiling getstr.F... -Compiling io.F... -Compiling sumout.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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 wfiles.F... -Compiling nwc_gen.F... +Compiling projct.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -42675,6 +42706,11 @@ 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 getstr.F... +Compiling io.F... +Compiling sumout.F... +Compiling nwc_gen.F... +Compiling wfiles.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -42789,10 +42825,19 @@ Compiling qmmm_output.F... Compiling mm_utils.F... Compiling qmmm_input.F... -Compiling qmmm_pes.F... -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.F... +qmmm_lbfgsb.F:112:56: + + 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) + | 2 +...... + 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_lbfgsb.F:322:72: + + 322 | + call errquit( pname//'Failed to deallocate memory') + | 1 +Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_main.F:72:54: 42 | if (.not. rtdb_get(inrtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -42809,19 +42854,6 @@ 66 | > mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_lbfgsb.F:112:56: - - 103 | if (.not. rtdb_get(irtdb,'driver:gmax_tol',mt_dbl,1,tol(1))) - | 2 -...... - 112 | if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_lbfgsb.F:322:72: - - 322 | + call errquit( pname//'Failed to deallocate memory') - | 1 -Warning: Missing actual argument for argument '_formal_6' at (1) qmmm_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -42843,6 +42875,8 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling qmmm_pes.F... +Compiling qmmm_property.F... qmmm_output.F:70:43: 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then @@ -42851,35 +42885,7 @@ 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)). -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_data.F:111:72: - - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: - - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 -...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: - - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 -...... - 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)). +Compiling task_qmmm_fep.F... task_qmmm_dynamics.F:110:28: 102 | > mt_int,1,nregion)) @@ -42896,38 +42902,6 @@ 265 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_fep.F:1000:58: - - 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) - | 2 -...... - 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_fep.F:326:56: - - 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 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_fep.F:60:32: - - 60 | > mt_int,1,nregion)) - | 1 -...... - 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_fep.F:147:56: - - 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then - | 1 -...... - 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) qmmm_check_forces.F:100:56: 47 | > mt_int,1,nregion)) @@ -42936,36 +42910,27 @@ 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)). -task_qmmm_fep.F:828:72: - - 828 | tsum = taver*ns - | ^ -Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:791:28: - - 791 | double precision taver - | ^ -note: 'taver' was declared here -task_qmmm_fep.F:903:72: - - 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) - | ^ -Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] -task_qmmm_fep.F:786:23: +qmmm_data.F:111:72: - 786 | integer in,nf,nf0 - | ^ -note: 'nf0' was declared here -qmmm_utils.F:105:72: + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: - 105 | do i=1,im - | ^ -Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] -qmmm_utils.F:101:16: + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 +...... + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_data.F:127:45: - 101 | integer im - | ^ -note: 'im' was declared here + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 +...... + 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)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -42990,6 +42955,25 @@ 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 task_qmmm_abc.F... +qmmm_utils.F:105:72: + + 105 | do i=1,im + | ^ +Warning: 'im' may be used uninitialized [-Wmaybe-uninitialized] +qmmm_utils.F:101:16: + + 101 | integer im + | ^ +note: 'im' 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)). task_qmmm_optimize.F:173:32: 166 | > mt_dbl,1,etol)) @@ -43014,6 +42998,30 @@ 767 | + 1,r)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_esp.F:182:36: + + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 +...... + 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: + + 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)). +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.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -43032,6 +43040,22 @@ 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] +task_qmmm_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_energy.F:604:54: + + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 +...... + 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_bq_data.fh:27:26: 27 | common/qmmm_bq_data/ @@ -43177,70 +43201,58 @@ 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_esp.F:182:36: +task_qmmm_fep.F:1000:58: - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 + 997 | if (.not.rtdb_get(rtdb,"qmmm:lambda",mt_dbl,1,lambda)) + | 2 ...... - 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: + 1000 | if (.not.rtdb_get(rtdb,"qmmm:trajectory_n",mt_int,3,trn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +task_qmmm_fep.F:326:56: - 69 | if(.not.rtdb_get(rtdb,'qmmm:readesp',mt_log,1,readesp)) - | 2 + 326 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 ...... - 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_abc.F:355:34: + 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_fep.F:60:32: - 250 | > mt_dbl,1,eref)) then - | 2 + 60 | > mt_int,1,nregion)) + | 1 ...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: + 1039 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_qmmm_fep.F:147:56: - 268 | > mt_dbl,1,eref)) - | 2 + 147 | if (.not.rtdb_get(rtdb,'qmmm:fep_lambda',mt_dbl,2,lambda)) then + | 1 ...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: + 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_fep.F:828:72: - 119 | > fn, - | 1 -...... - 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)). -qmmm_cons.F:230:28: + 828 | tsum = taver*ns + | ^ +Warning: 'taver' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:791:28: - 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: + 791 | double precision taver + | ^ +note: 'taver' was declared here +task_qmmm_fep.F:903:72: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 -...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_qmmm_energy.F:604:54: + 903 | de(n) = -kb_au*tav*log(fsum(n)/(in+nf0)) + | ^ +Warning: 'nf0' may be used uninitialized [-Wmaybe-uninitialized] +task_qmmm_fep.F:786:23: - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 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)). + 786 | integer in,nf,nf0 + | ^ +note: 'nf0' was declared here qmmm_geom.F:703:28: 703 | > 0, @@ -43275,6 +43287,30 @@ 1085 | + call errquit('qmmm: Failed to print geometry',0) | 1 Warning: Missing actual argument for argument '_formal_4' at (1) +task_qmmm_abc.F:355:34: + + 250 | > mt_dbl,1,eref)) then + | 2 +...... + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: + + 268 | > mt_dbl,1,eref)) + | 2 +...... + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: + + 119 | > fn, + | 1 +...... + 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)). mm_interface.F:2716:35: 2716 | call ga_dgop(msg_qmmm_forcew,grms,1,'+') @@ -43341,31 +43377,13 @@ Compiling qmd_thermostat.F... Compiling qmd_kinetic.F... Compiling qmd_write_trj.F... -Compiling qmd_write_rst.F... Compiling qmd_ran1.F... Compiling qmd_gasdev.F... -Compiling qmd_randomize.F... +Compiling qmd_write_rst.F... Compiling qmd_nucl_pos.F... +Compiling qmd_randomize.F... Compiling qmd_nucl_vel.F... -Compiling qmd_gamdev.F... -Compiling qmd_sumno.F... -Compiling qmd_fix_momentum.F... Compiling qmd_read_rst.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_namd_init.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_input.F... -Compiling qmd_set_den.F... -Compiling qmd_coords_vels.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -43382,22 +43400,6 @@ 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_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_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) qmd_input.F:67:55: 62 | if (.not.rtdb_put(rtdb,'qmd:dt_nucl',mt_dbl,1,dt_nucl)) @@ -43422,14 +43424,26 @@ 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_namd_init.F:72:49: +qmd_main.F:109:52: - 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)). + 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_gamdev.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... +Compiling qmd_tdks_enmo.F... +Compiling qmd_tddft_enmo.F... +Compiling qmd_namd_init.F... qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -43454,6 +43468,28 @@ 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_namd_input.F... +Compiling qmd_set_den.F... +Compiling qmd_coords_vels.F... +Compiling qmd_civecs_read.F... +Compiling qmd_property.F... +Compiling qmd_ext.F... +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_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)). 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libqmd.lock @@ -43468,8 +43504,8 @@ Compiling et_calc.F... Compiling et_calc_fmo.F... Compiling et_fmo_util.F... -Compiling et_input.F... Compiling et_det.F... +Compiling et_input.F... Compiling et_2e.F... Compiling et_movecs_read.F... Compiling et_vectors_inp.F... @@ -43725,7 +43761,45 @@ Compiling gatoeaf.F... Compiling get_block.F... Compiling put_block.F... +Compiling tce_tidy.F... Compiling add_block.F... +Compiling sf_test.F... +Compiling hbar.F... +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +put_block.F:64:72: + + 64 | filename = filenames(j) + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +put_block.F:21:17: + + 21 | integer i,j + | ^ +note: 'j' was declared here +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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 tce_mo2e.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +Compiling tce_mo1e_offset.F... tce_energy.F:605:15: 594 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43742,11 +43816,11 @@ 612 | 1 read_integrals)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling tce_tidy.F... -Compiling sf_test.F... -Compiling tce_mo2e.F... -Compiling hbar.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_mo2e_offset.F... Compiling tce_e_offset.F... Compiling tce_guess_t1.F... @@ -43760,56 +43834,33 @@ 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 ma_print_compact.F... Compiling ddotfile.F... Compiling daxfile.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 daxpyfile.F... Compiling dscalfile.F... Compiling tce_aod1.F... -tce_tile.F:207:50: - - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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)). -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_nud1.F... -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here Compiling tce_mod1.F... Compiling tce_mod1_offset.F... Compiling sym_abelian_axis.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... Compiling tce_eom_init.F... @@ -43817,54 +43868,47 @@ Compiling tce_eom_xdiagon.F... Compiling tce_eom_ydiagon.F... Compiling tce_t1_offset.F... +tce_mod1_new.F:173:24: + + 89 | if (debugprint) call ga_print(g_aod1) + | 2 +...... + 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_t2_offset.F... -Compiling tce_t4_offset.F... Compiling tce_t3_offset.F... +Compiling tce_t4_offset.F... Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... -Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... +Compiling tce_x3_offset.F... Compiling tce_y1_offset.F... -Compiling tce_y3_offset.F... Compiling tce_y2_offset.F... +Compiling tce_y3_offset.F... Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... Compiling tce_hash.F... -tce_mod1_new.F:173:24: - - 89 | if (debugprint) call ga_print(g_aod1) - | 2 -...... - 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 put_hash_block.F... Compiling get_hash_block.F... +Compiling put_hash_block.F... +Compiling tce_diis.F... +Compiling tce_diis_init.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... +Compiling tce_diis_tidy.F... +Compiling tce_diis_switch.F... Compiling tce_cholesky.F... Compiling tce_ao2e_cholesky.F... Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... +Compiling tce_jacobi_t1.F... Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... +Compiling tce_jacobi_t2.F... Compiling get_block_ind_sf.F... -Compiling tce_hash_ind.F... -Compiling tce_mo2e_offset_intorb.F... -Compiling tce_mo2e_offset_size.F... -Compiling tce_mo2e_trans.F... -Compiling atpart_nalength.F... -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... -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/include' -Compiling tce_restart.F... -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' tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -43873,30 +43917,23 @@ 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_restart_triples.F... -Compiling tce_restart_quadruples.F... -Compiling tce_dens_hh_offset.F... -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... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -Compiling tce_property.F... -Compiling tce_prop_start.F... -Compiling tce_diagnose_t1.F... -Compiling tce_fourindex_driver.F... -Compiling tce_fock_create.F... -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... -Compiling tce_create_t2.F... -Compiling tce_create_t3.F... +Compiling tce_jacobi_t3.F... +Compiling tce_hash_ind.F... +Compiling tce_jacobi_t4.F... +Compiling tce_mo2e_offset_intorb.F... +Compiling tce_jacobi_l2.F... +Compiling tce_jacobi_l1.F... +Compiling tce_jacobi_l3.F... +Compiling tce_jacobi_l4.F... +Compiling tce_mo2e_offset_size.F... +Compiling tce_jacobi_x1.F... +Compiling atpart_nalength.F... +Compiling tce_mo2e_trans.F... +Compiling tce_jacobi_x2.F... +Compiling tce_mo2e_zones_4a_disk_ga.F... +Compiling tce_mo2e_zones_4a_disk_ga_chop.F... +Compiling tce_jacobi_x3.F... +Compiling tce_mo2e_zones_4a_disk_2s_new.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -43957,31 +43994,11 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_x4.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x1.F... -tce_reference_check.F:43:53: - - 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 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_clone_x2.F... -Compiling tce_clone_x3.F... -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... +Compiling tce_jacobi_x4.F... +Compiling tce_jacobi_y1.F... +Compiling tce_jacobi_y2.F... +Compiling tce_jacobi_y3.F... +Compiling tce_restart.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -44032,115 +44049,10 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_t4_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsd_driver.F... -Compiling tce_ccsdt_driver.F... -Compiling tce_ccsdtq_driver.F... -Compiling tce_ccsd_perturbative.F... -Compiling tce_ccsd_lambda_driver.F... -Compiling tce_ccsd_lambda_perturbative.F... -Compiling tce_ccsdtq_lambda_driver.F... -Compiling tce_ccsdt_lambda_driver.F... -Compiling tce_ccsd_response_driver.F... -Compiling tce_ccsdtq_response_driver.F... -Compiling tce_ccsdt_response_driver.F... -Compiling tce_ccsd_symm_polar.F... -Compiling tce_ccsdt_symm_polar.F... -Compiling tce_ccsdtq_symm_polar.F... -Compiling tce_ccsd_lambda_response_driver.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 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_mo2e_offset_intorb.F:597:72: - - 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a - | ^ -Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:25: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g1a' was declared here -tce_mo2e_offset_intorb.F:598:72: - - 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop - | ^ -Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:29: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g2a' was declared here -tce_mo2e_offset_intorb.F:595:72: - - 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop - | ^ -Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:17: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g3a' was declared here -tce_mo2e_offset_intorb.F:596:72: - - 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a - | ^ -Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:470:21: - - 470 | INTEGER g3a,g4a,g1a,g2a - | ^ -note: 'g4a' was declared here -tce_mo2e_offset_intorb.F:594:72: - - 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last - | ^ -Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_offset_intorb.F:471:23: - - 471 | INTEGER size_last - | ^ -note: 'size_last' was declared here -Compiling tce_mo2e_disk_2eorb.F... -Compiling tce_mo2e_incore_2eorb.F... -Compiling tce_mo2e_incore_2eorb_split.F... -Compiling tce_mo2e_hybrid_2eorb_split.F... -Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.F... -Compiling get_hash_block_ma.F... -Compiling ccsd_energy_loc.F... +Compiling tce_jacobi_y4.F... +Compiling tce_restart_triples.F... +Compiling tce_jacobi_t3a.F... +Compiling tce_restart_quadruples.F... get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -44201,8 +44113,175 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -Compiling cc2_energy.F... -Compiling ccsd_lambda.F... +tce_mo2e_offset_intorb.F:597:72: + + 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a + | ^ +Warning: 'g1a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:25: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g1a' was declared here +tce_mo2e_offset_intorb.F:598:72: + + 598 | int_mb(k_a_offset+5*(length1+1)+ipos)=g2a !last do loop + | ^ +Warning: 'g2a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:29: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g2a' was declared here +tce_mo2e_offset_intorb.F:595:72: + + 595 | int_mb(k_a_offset+2*(length1+1)+ipos)=g3a !first do loop + | ^ +Warning: 'g3a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:17: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g3a' was declared here +tce_mo2e_offset_intorb.F:596:72: + + 596 | int_mb(k_a_offset+3*(length1+1)+ipos)=g4a + | ^ +Warning: 'g4a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:470:21: + + 470 | INTEGER g3a,g4a,g1a,g2a + | ^ +note: 'g4a' was declared here +tce_mo2e_offset_intorb.F:594:72: + + 594 | int_mb(k_a_offset+(length1+1)+ipos)=size_last + | ^ +Warning: 'size_last' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_offset_intorb.F:471:23: + + 471 | INTEGER size_last + | ^ +note: 'size_last' was declared here +Compiling tce_jacobi_x3a.F... +Compiling t2_2_y2.F... +Compiling tce_dens_hh_offset.F... +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... +Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... +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 ao_rdm_write.F... +Compiling tce_prop_start.F... +Compiling tce_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fock_create.F... +Compiling tce_fourindex_driver.F... +Compiling tce_multipole_create.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +Compiling tce_reference_check.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +Compiling tce_fourindex_cleanup.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +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 + | 2 +...... + 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_create_t2.F... +Compiling tce_create_t3.F... +Compiling tce_create_t4.F... +Compiling tce_create_x1.F... +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y1.F... +Compiling tce_create_y2.F... +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +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 +Compiling tce_clone_x3.F... +Compiling tce_clone_x4.F... +Compiling tce_clone_y1.F... +Compiling tce_clone_y2.F... +ar: creating /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' +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' +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... +Compiling tce_x4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_y1_offset_new.F... +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.F... +Compiling tce_y4_offset_new.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_ccsdtq_lambda_driver.F... +Compiling tce_ccsd_response_driver.F... +Compiling tce_ccsdt_response_driver.F... +Compiling tce_ccsdtq_response_driver.F... +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +Compiling tce_ccsd_symm_polar.F... +Compiling tce_ccsdt_symm_polar.F... +Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... +Compiling tce_ccsd_asym_polar.F... +Compiling tce_mo2e_new.F... +Compiling tce_ccsd_hyperpolar.F... +Compiling tce_tile_new.F... +Compiling tce_ao2e_new.F... +Compiling tce_init_new.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_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -44243,6 +44322,9 @@ 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) +Compiling tce_mo2e_disk_2eorb.F... +Compiling tce_mo2e_incore_2eorb.F... +Compiling tce_mo2e_incore_2eorb_split.F... tce_tile_new.F:112:50: 98 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then @@ -44251,73 +44333,7 @@ 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 ccsd_lr_alpha.F... -Compiling ccsd_qr_beta.F... -Compiling tce_dgeev.F... -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_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tensor_read_write.F... -Compiling tce_schmidt.F... -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 129 | k = eaf_write(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)). -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 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)). -tce_dgeev.F:402:72: - - 402 | WORK( 1 ) = MAXWRK - | ^ -Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] -tce_dgeev.F:124:37: - - 124 | $ MAXB, MAXWRK, MINWRK, NOUT - | ^ -note: 'maxwrk' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... -Compiling tce_t2a_offset.F... -Compiling tce_x2a_offset.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_diis2.F... tce_init_new.F:602:10: 602 | if (rohf) nmo(2) = nmo(1) @@ -44328,33 +44344,38 @@ 42 | logical rohf | ^ note: 'rohf' was declared here -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... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -tce_mo2e_2emet3_n5.F:602:72: +Compiling tce_jacobi_tr1.F... +tce_tile_new.F:451:72: - 602 | key_end(i)=ibuba + 451 | oatiles(1)=nblocks_a | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3_n5.F:76:34: +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:387:23: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_mo2e_2emet4_n5.F:578:72: + 387 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +Compiling tce_mo2e_hybrid_2eorb_split.F... +Compiling tce_jacobi_tr2.F... +Compiling tce_jacobi_tr3.F... +Compiling tce_mo2e_offset_intorb_hybrid.F... +Compiling tce_mo2e_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_jacobi_tr4.F... +Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... +Compiling get_hash_block_ma.F... +Compiling tce_jacobi_lr1.F... +tce_tile_new.F:750:72: - 578 | key_end(i)=ibuba + 750 | oatiles(1)=nblocks_a | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4_n5.F:82:34: +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile_new.F:686:23: - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here + 686 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here tce_mo2e_2emet3.F:572:72: 572 | key_end(i)=ibuba @@ -44365,48 +44386,6 @@ 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_2emet4.F:578:72: - - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: - - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -Compiling tce_diis.F... -tce_tile_new.F:750:72: - - 750 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: - - 686 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -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... -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_jacobi_x3.F... -Compiling tce_jacobi_x4.F... -Compiling tce_jacobi_y1.F... tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: 262 | if(size_4af.le.size_max2) then @@ -44427,52 +44406,42 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_act.F:738:72: +tce_mo2e_2emet3_n5.F:602:72: - 738 | key_end(i)=ibuba + 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: +tce_mo2e_2emet3_n5.F:76:34: - 86 | integer imaxp12,istart,ibuba,sumx + 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: - - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:102:33: +Compiling tce_jacobi_lr2.F... +Compiling ccsd_energy_loc.F... +Compiling cc2_energy.F... +Compiling tce_jacobi_lr3.F... +tce_mo2e_2emet4.F:578:72: - 102 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_hybrid_2eorb_split.F:262:11: + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_hybrid_2eorb_split.F:97:41: + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_2emet4_n5.F:578:72: - 97 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here -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... -tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: - - 753 | key_end(i)=ibuba + 578 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: +tce_mo2e_2emet4_n5.F:82:34: - 91 | integer imaxp12,istart,ibuba,sumx + 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tce_jacobi_lr4.F... +Compiling ccsd_lambda.F... tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: 261 | if(size_4af.le.size_max2) then @@ -44493,6 +44462,104 @@ 96 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling ccsd_lr_alpha.F... +Compiling ccsd_qr_beta.F... +Compiling tce_dgeev.F... +Compiling tce_schmidt.F... +Compiling tensor_read_write.F... +Compiling tce_diis_act.F... +tce_dgeev.F:402:72: + + 402 | WORK( 1 ) = MAXWRK + | ^ +Warning: 'maxwrk' may be used uninitialized [-Wmaybe-uninitialized] +tce_dgeev.F:124:37: + + 124 | $ MAXB, MAXWRK, MINWRK, NOUT + | ^ +note: 'maxwrk' was declared here +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +tensor_read_write.F:129:39: + + 95 | k = eaf_write(unitn, offset, max_ioprocs, + | 2 +...... + 129 | k = eaf_write(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)). +tensor_read_write.F:302:38: + + 275 | k = eaf_read(unitn, offset, max_ioprocs_r, + | 2 +...... + 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)). +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:102:33: + + 102 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_hybrid_2eorb_split.F:262:11: + + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_hybrid_2eorb_split.F:97:41: + + 97 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... +Compiling tce_t2a_offset.F... +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... +Compiling tce_eom_xguess.F... +Compiling tce_eom_yguess.F... +Compiling ma_transpose.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) +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_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o +echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a +make[5]: Leaving 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/diis2' +Making all in gradients +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' +tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: + + 753 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_act.F:91:34: + + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +tce_mo2e_zones_4a_disk_ga_act.F:738:72: + + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_act.F:86:34: + + 86 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: 738 | key_end(i)=ibuba @@ -44503,8 +44570,6 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -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' tce_mo2e_zones_4a_disk_ga_N5.F:700:72: 700 | key_end(i)=ibuba @@ -44515,36 +44580,6 @@ 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -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 -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis' -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[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -Compiling tce_jacobi_tr1.F... -Compiling tce_jacobi_tr4.F... -Compiling tce_diis2.F... -Compiling tce_jacobi_tr3.F... -Compiling tce_jacobi_tr2.F... -Compiling tce_jacobi_lr1.F... -Compiling tce_jacobi_lr2.F... -Compiling tce_jacobi_lr3.F... -Compiling tce_jacobi_lr4.F... -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' -make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/diis2' -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_diis2.o tce_jacobi_tr1.o tce_jacobi_tr2.o tce_jacobi_tr3.o tce_jacobi_tr4.o tce_jacobi_lr1.o tce_jacobi_lr2.o tce_jacobi_lr3.o tce_jacobi_lr4.o -echo /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -/build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.a -make[5]: Leaving 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/diis2' -Making all in gradients -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/gradients' Compiling tce_gradient.F... Compiling ccsd_energy.F... @@ -44556,28 +44591,45 @@ Compiling ccsd_1pdm_ph_mo.F... Compiling ccsd_2pdm_hhhh_mo.F... Compiling ccsd_2pdm_hhhp_mo.F... -Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphh_mo.F... +Compiling ccsd_2pdm_hhpp_mo.F... Compiling ccsd_2pdm_hphp_mo.F... Compiling ccsd_2pdm_hppp_mo.F... Compiling ccsd_2pdm_pphh_mo.F... -Compiling ccsd_2pdm_pppp_mo.F... Compiling ccsd_2pdm_pphp_mo.F... +tce_gradient.F:325:54: + + 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 325 | 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)). +tce_gradient.F:940:54: + + 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 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_pppp_mo.F... Compiling zvec_x_a_a.F... Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... -Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_c_a.F... +Compiling zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... -Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_e_b.F... +Compiling zvec_x_a_f_a.F... Compiling zvec_x_a_f_b.F... Compiling zvec_x_b_a_a.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce' +Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_b_a.F... Compiling zvec_x_b_b_b.F... Compiling zvec_x_b_c.F... -Compiling zvec_x_b_a_b.F... Compiling zvec_x_b_d_a.F... Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... @@ -44589,35 +44641,19 @@ Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... Compiling wdm_hh_mo_b_a_b.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | 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)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 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 wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... Compiling wdm_hh_mo_c_b_a.F... -Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_a.F... +Compiling wdm_hh_mo_c_b_b.F... Compiling wdm_hh_mo_c_c_b.F... Compiling wdm_hh_mo_c_d.F... Compiling wdm_hh_mo_c_e_a.F... Compiling wdm_hh_mo_c_e_b.F... Compiling wdm_hh_mo_c_f_a.F... -Compiling wdm_hh_mo_c_f_b.F... Compiling wdm_hh_mo_d.F... +Compiling wdm_hh_mo_c_f_b.F... Compiling wdm_hp_mo_a.F... Compiling wdm_hp_mo_b_a_a.F... Compiling wdm_hp_mo_b_a_b.F... @@ -44629,16 +44665,16 @@ Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... Compiling wdm_hp_mo_b_f.F... -Compiling wdm_pp_mo_a.F... Compiling wdm_hp_mo_c.F... +Compiling wdm_pp_mo_a.F... Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... Compiling wdm_pp_mo_b_b_a.F... Compiling wdm_pp_mo_b_b_b.F... Compiling wdm_pp_mo_b_c.F... Compiling wdm_pp_mo_b_d_a.F... -Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_d_b.F... +Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_e_b.F... Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... @@ -44671,72 +44707,65 @@ Compiling put_1pdm_pp.F... Compiling put_1pwdm_hp.F... Compiling ao_tiles.F... -Compiling ao_1prdm_write.F... Compiling btrans1.F... +Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... Compiling btrans2.F... -Compiling eomccsd_energy.F... Compiling eomccsd_left.F... +Compiling eomccsd_energy.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... -Compiling eomccsd_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_z2.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -eomccsd_left.F:96:72: +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -eomccsd_energy.F:96:72: +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here +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... +Compiling eomccsd_2pdm_hhpp_mo.F... +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... tce_grad_force.F:202:63: 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) @@ -44745,6 +44774,13 @@ 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_2pdm_hppp_mo.F... +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pphp_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... Compiling eomccsd_1pdm_hp_mo.F... Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... @@ -44765,13 +44801,13 @@ Compiling ccsd_t1.F... Compiling ccsd_t2.F... Compiling cc2_t1.F... -Compiling cc2_t2.F... Compiling ccsd_1prdm.F... +Compiling cc2_t2.F... Compiling ccsd_1prdm_hh.F... Compiling ccsd_1prdm_hp.F... Compiling ccsd_1prdm_ph.F... -Compiling ccsd_1prdm_pp.F... Compiling icsd_t1.F... +Compiling ccsd_1prdm_pp.F... Compiling icsd_t2.F... Compiling ccsd_kernels.F... Compiling ccsd_t2_8.F... @@ -44812,17 +44848,17 @@ Compiling eomccsd_x2.F... Compiling eomccsd_y1.F... Compiling eomccsd_y2.F... -Compiling cc2_x1.F... Compiling eomccsd_density1.F... +Compiling cc2_x1.F... +Compiling eomccsd_denominator.F... Compiling cc2_x2.F... Compiling eomccsd_1prdm.F... -Compiling eomccsd_denominator.F... Compiling eomccsd_1prdm_hh.F... Compiling eomccsd_1prdm_hp.F... Compiling eomccsd_1prdm_ph.F... Compiling eomccsd_1prdm_pp.F... -Compiling eomccsd_x2_old.F... Compiling eomccsd_x1_old.F... +Compiling eomccsd_x2_old.F... Compiling eomicsd_x1.F... Compiling eomicsd_x2.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/eomccsd' @@ -44845,66 +44881,37 @@ Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_doubles_l.F... Compiling ccsd_t_singles_l.F... -Compiling ccsd2_t_left.F... Compiling ccsd2_t.F... -Compiling ccsd2_q_left.F... +Compiling ccsd2_t_left.F... Compiling ccsd2_q.F... +Compiling ccsd2_q_left.F... Compiling ccsd2_q_right.F... Compiling ccsdt2_q.F... Compiling ccsdt2_q_left.F... -Compiling cr_ccsd_t_D.F... Compiling ccsdt2_q_right.F... +Compiling cr_ccsd_t_D.F... Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... -Compiling m2_dot_m1t1.F... Compiling cr_qcisd_t.F... -Compiling ccsd_t_restart.F... -Compiling ccsd_t_singles_l_6dts.F... -Compiling ccsd_t_doubles_l_6dts.F... -Compiling ccsd_t_6dts.F... -Compiling ccsd_t_dts_kernels_omp.F... -Compiling ccsd_t_transpose.F... -Compiling offl_ccsd_t_doubles_l.F... -Compiling ccsd_t_kernels_omp.F... -Compiling tce_hashnsort.F... -Compiling ccsd_t_dot.F... -Compiling ccsd_t_pstat.F... -Compiling ccsd_t_neword.F... -ccsd2_q.F:55:72: +ccsdt2_q.F:77:72: - 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) + 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsd2_q.F:32:21: +ccsdt2_q.F:42:21: - 32 | integer k_right,l_right + 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd_t_restart.F:82:21: - - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 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)). -ccsd_t_restart.F:87:23: - - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 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)). -ccsdt2_q.F:77:72: +ccsd2_q.F:55:72: - 77 | 7 t_p5b,t_p6b,t_p7b,t_p8b,1) + 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -ccsdt2_q.F:42:21: +ccsd2_q.F:32:21: - 42 | integer k_right,l_right + 32 | integer k_right,l_right | ^ note: 'k_right' declared here ccsd2_t.F:75:72: @@ -44947,6 +44954,14 @@ 33 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling m2_dot_m1t1.F... +Compiling ccsd_t_restart.F... +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... +Compiling offl_ccsd_t_doubles_l.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) @@ -44967,6 +44982,27 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +ccsd_t_restart.F:82:21: + + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 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)). +ccsd_t_restart.F:87:23: + + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 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_kernels_omp.F... +Compiling tce_hashnsort.F... +Compiling ccsd_t_pstat.F... +Compiling ccsd_t_dot.F... +Compiling ccsd_t_neword.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsd_t' Got lock on /build/reproducible-path/nwchem-7.2.3/build-openmpi/lib/LINUX64/libtce.lock @@ -44991,35 +45027,15 @@ Compiling cr_eomccsd_t_n2.F... Compiling cr_eomccsd_t_n2_1.F... Compiling cr_eomccsd_t_n2_1_1.F... -Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1.F... -Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... +Compiling cr_eomccsd_t_n2_1_1_1.F... Compiling offset_cr_eomccsd_t_n2_1_1_1.F... Compiling cr_eomccsd_t_n2_1_1_2.F... +Compiling cr_eomccsd_t_n2_1_1_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_2.F... -Compiling cr_eomccsd_t_n2_1_3.F... -Compiling cr_eomccsd_t_n2_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... -Compiling cr_eomccsd_t_n2_1_4.F... -Compiling cr_eomccsd_t_n2_1_4_1.F... -Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... -Compiling cr_eomccsd_t_n2_1_5_1.F... -Compiling offset_cr_eomccsd_t_n2_1_5_1.F... -Compiling cr_eomccsd_t_n2_1_6.F... -Compiling cr_eomccsd_t_n2_1_6_1.F... -Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling offset_cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.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) @@ -45040,15 +45056,13 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here -Compiling cr_eomccsd_t_n2_1_8.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_3.F... +Compiling cr_eomccsd_t_n2_1_3_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) | ^ Warning: 'k_right' is used uninitialized [-Wuninitialized] -Compiling cr_eomccsd_t_n2_1_8_2.F... cr_eomccsd_t.F:83:21: 83 | integer k_right,l_right !r0*M3(T1,T2) @@ -45064,10 +45078,32 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling offset_cr_eomccsd_t_n2_1_3_1.F... +Compiling cr_eomccsd_t_n2_1_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... +Compiling cr_eomccsd_t_n2_1_4.F... +Compiling cr_eomccsd_t_n2_1_4_1.F... +Compiling offset_cr_eomccsd_t_n2_1_4_1.F... +Compiling cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... +Compiling offset_cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_6.F... +Compiling cr_eomccsd_t_n2_1_6_1.F... +Compiling offset_cr_eomccsd_t_n2_1_6_1.F... +Compiling cr_eomccsd_t_n2_1_7.F... +Compiling cr_eomccsd_t_n2_1_7_1.F... +Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.F... +Compiling cr_eomccsd_t_n2_1_8.F... +Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... -Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1_1.F... Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... @@ -45076,30 +45112,30 @@ Compiling cr_eomccsd_t_n2_3.F... Compiling cr_eomccsd_t_n2_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_1.F... -Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling cr_eomccsd_t_n2_3_2.F... +Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... -Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3.F... +Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... -Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_3_3_2.F... +Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... -Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1.F... +Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... Compiling cr_eomccsd_t_n2_4_1_2.F... Compiling cr_eomccsd_t_n2_4_1_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... -Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... +Compiling offset_cr_eomccsd_t_n2_4_1_3_1.F... Compiling cr_eomccsd_t_n2_4_1_4.F... Compiling cr_eomccsd_t_n2_4_2.F... Compiling cr_eomccsd_t_n2_4_2_1.F... -Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling offset_cr_eomccsd_t_n2_4_2_1.F... +Compiling cr_eomccsd_t_n2_4_2_2.F... Compiling cr_eomccsd_t_n2_4_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_4_2_2_1.F... Compiling cr_eomccsd_t_n2_4_2_2_2.F... @@ -45112,8 +45148,8 @@ Compiling cr_eomccsd_t_n2_5_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2.F... -Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling offset_cr_eomccsd_t_n2_5_2_2_1.F... +Compiling cr_eomccsd_t_n2_5_2_2_1.F... Compiling cr_eomccsd_t_n2_5_2_2_2.F... Compiling cr_eomccsd_t_n2_5_2_3.F... Compiling cr_eomccsd_t_n2_5_3.F... @@ -45128,12 +45164,12 @@ Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... +Compiling cr_eomccsd_t_n2_6.F... Compiling cr_eomccsd_t_n2_5_6.F... Compiling cr_eomccsd_t_n2_6_1.F... -Compiling cr_eomccsd_t_n2_6.F... -Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... +Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_3_1.F... Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... @@ -45142,8 +45178,8 @@ Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... Compiling cr_eomccsd_t_6dts.F... -Compiling cr_ccsd_t_E_6dts.F... Compiling cr_ccsd_t_N_6dts.F... +Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... cr_eomccsd_t_6dts.F:280:72: @@ -45263,124 +45299,124 @@ 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' @@ -45617,8 +45653,8 @@ make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/cr_eomccsd_t_act' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/cr_eomccsd_t_act' Compiling cr_ccsd_t_E_act.F... -Compiling q3rexpt2_act.F... Compiling cr_eomccsd_t_act.F... +Compiling q3rexpt2_act.F... Compiling cr_ccsd_t_N_act.F... Compiling creomccsd_t_n2_act_mem.F... Compiling cr_eomccsd_tasim.F... @@ -45814,8 +45850,8 @@ Compiling ccsdt_t3_2_3_1.F... Compiling OFFSET_ccsdt_t3_2_3_1.F... Compiling ccsdt_t3_2_3_2.F... -Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_2_4.F... +Compiling ccsdt_t3_2_5.F... Compiling ccsdt_t3_3.F... Compiling ccsdt_t3_3_1.F... Compiling OFFSET_ccsdt_t3_3_1.F... @@ -45824,8 +45860,8 @@ Compiling OFFSET_ccsdt_t3_3_2_1.F... Compiling ccsdt_t3_3_2_2.F... Compiling ccsdt_t3_3_3.F... -Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_3_4.F... +Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... Compiling OFFSET_ccsdt_t3_4_1.F... Compiling ccsdt_t3_4_2.F... @@ -45847,20 +45883,20 @@ Compiling ccsdt_t3_8.F... Compiling ccsdt_t3_8_1.F... Compiling OFFSET_ccsdt_t3_8_1.F... -Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_1.F... +Compiling OFFSET_ccsdt_t3_8_1_1.F... Compiling ccsdt_t3_8_1_2.F... Compiling ccsdt_t3_8_1_2_1.F... Compiling OFFSET_ccsdt_t3_8_1_2_1.F... Compiling ccsdt_t3_8_1_2_2.F... -Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_1_3.F... +Compiling ccsdt_t3_8_1_4.F... Compiling ccsdt_t3_8_2.F... Compiling ccsdt_t3_8_2_1.F... Compiling OFFSET_ccsdt_t3_8_2_1.F... Compiling ccsdt_t3_8_2_2.F... -Compiling ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3.F... +Compiling ccsdt_t3_8_3_1.F... Compiling OFFSET_ccsdt_t3_8_3_1.F... Compiling ccsdt_t3_8_3_2.F... Compiling ccsdt_t3_8_4.F... @@ -45903,8 +45939,8 @@ Compiling ccsdt_t3a_2_3_1.F... Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_2.F... -Compiling ccsdt_t3a_2_5.F... Compiling ccsdt_t3a_2_4.F... +Compiling ccsdt_t3a_2_5.F... Compiling ccsdt_t3a_3.F... Compiling ccsdt_t3a_3_1.F... Compiling OFFSET_ccsdt_t3a_3_1.F... @@ -45915,8 +45951,8 @@ Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... -Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_1.F... +Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... @@ -45967,8 +46003,8 @@ Compiling acolo_2h.F... Compiling acolo_1h.F... Compiling acolo_1p_1h.F... -Compiling acolo_1p.F... Compiling acolo_2p_1h.F... +Compiling acolo_1p.F... Compiling acolo_1a_2h.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/ccsdt' @@ -46207,8 +46243,8 @@ Compiling ccsdt_lambda1_14_9_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_14_9_1_1.F... -Compiling ccsdt_lambda1_15.F... Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... +Compiling ccsdt_lambda1_15.F... Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... @@ -46218,8 +46254,8 @@ Compiling ccsdt_lambda1_15_4.F... Compiling ccsdt_lambda1_15_4_1.F... Compiling OFFSET_ccsdt_lambda1_15_4_1.F... -Compiling ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16.F... +Compiling ccsdt_lambda1_16_1.F... Compiling OFFSET_ccsdt_lambda1_16_1.F... Compiling ccsdt_lambda1_16_2.F... Compiling ccsdt_lambda1_16_3.F... @@ -46234,8 +46270,8 @@ Compiling OFFSET_ccsdt_lambda1_17_1.F... Compiling ccsdt_lambda1_18.F... Compiling ccsdt_lambda1_18_1.F... -Compiling ccsdt_lambda1_18_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_1.F... +Compiling ccsdt_lambda1_18_1_1.F... Compiling OFFSET_ccsdt_lambda1_18_1_1.F... Compiling ccsdt_lambda1_18_1_2.F... Compiling ccsdt_lambda1_18_1_3.F... @@ -46406,10 +46442,10 @@ Compiling ccsdt_lambda2_16_1.F... Compiling OFFSET_ccsdt_lambda2_16_1.F... Compiling ccsdt_lambda2_16_2.F... -Compiling ccsdt_lambda2_17.F... Compiling ccsdt_lambda2_17_1.F... Compiling OFFSET_ccsdt_lambda2_17_1.F... Compiling ccsdt_lambda2_18.F... +Compiling ccsdt_lambda2_17.F... Compiling ccsdt_lambda2_18_1.F... Compiling OFFSET_ccsdt_lambda2_18_1.F... Compiling ccsdt_lambda2_18_2.F... @@ -46419,8 +46455,8 @@ Compiling ccsdt_lambda2_19_2.F... Compiling ccsdt_lambda2_19_3.F... Compiling ccsdt_lambda2_19_3_1.F... -Compiling ccsdt_lambda2_19_4.F... Compiling OFFSET_ccsdt_lambda2_19_3_1.F... +Compiling ccsdt_lambda2_19_4.F... Compiling ccsdt_lambda2_19_4_1.F... Compiling OFFSET_ccsdt_lambda2_19_4_1.F... Compiling ccsdt_lambda2_20.F... @@ -46451,11 +46487,11 @@ Compiling ccsdt_lambda2_25_1.F... Compiling OFFSET_ccsdt_lambda2_25_1.F... Compiling ccsdt_lambda2_25_1_1.F... -Compiling OFFSET_ccsdt_lambda2_25_1_1.F... Compiling ccsdt_lambda2_26.F... Compiling ccsdt_lambda2_26_1.F... Compiling OFFSET_ccsdt_lambda2_26_1.F... Compiling ccsdt_lambda2_26_1_1.F... +Compiling OFFSET_ccsdt_lambda2_25_1_1.F... Compiling OFFSET_ccsdt_lambda2_26_1_1.F... Compiling ccsdt_lambda2_26_2.F... Compiling ccsdt_lambda2_26_2_1.F... @@ -46510,8 +46546,8 @@ Compiling eomccsdt_density1_5_10_2_2_1.F... Compiling eomccsdt_density1_5_10_2_2_2.F... Compiling eomccsdt_density1_5_10_2_2.F... -Compiling eomccsdt_density1_5_10_3_1.F... Compiling eomccsdt_density1_5_10_2.F... +Compiling eomccsdt_density1_5_10_3_1.F... Compiling eomccsdt_density1_5_10_3.F... Compiling eomccsdt_density1_5_10.F... Compiling eomccsdt_density1_5_11_1.F... @@ -46530,12 +46566,12 @@ Compiling eomccsdt_density1_5_3_4_2.F... Compiling eomccsdt_density1_5_3_4_3.F... Compiling eomccsdt_density1_5_3_4.F... -Compiling eomccsdt_density1_5_3_5_1.F... Compiling eomccsdt_density1_5_3_5_2.F... Compiling eomccsdt_density1_5_3_5.F... Compiling eomccsdt_density1_5_3_6_1.F... Compiling eomccsdt_density1_5_3_6.F... Compiling eomccsdt_density1_5_3.F... +Compiling eomccsdt_density1_5_3_5_1.F... Compiling eomccsdt_density1_5_4_1.F... Compiling eomccsdt_density1_5_4_2.F... Compiling eomccsdt_density1_5_4_3.F... @@ -46549,8 +46585,8 @@ Compiling eomccsdt_density1_5_6.F... Compiling eomccsdt_density1_5_7_1.F... Compiling eomccsdt_density1_5_7.F... -Compiling eomccsdt_density1_5_8_2.F... Compiling eomccsdt_density1_5_8_1.F... +Compiling eomccsdt_density1_5_8_2.F... Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... Compiling eomccsdt_density1_5_9_1.F... @@ -46566,8 +46602,8 @@ Compiling eomccsdt_density1_6_4_2.F... Compiling eomccsdt_density1_6_4.F... Compiling eomccsdt_density1_6_5_1.F... -Compiling eomccsdt_density1_6.F... Compiling eomccsdt_density1_6_5.F... +Compiling eomccsdt_density1_6.F... Compiling eomccsdt_x2a_all12.F... Compiling eomccsdt_x2a_all15.F... Compiling eomccsdt_x2a_all18.F... @@ -46718,8 +46754,8 @@ Compiling alpha_2_5_1_1.F... Compiling alpha_2_5_11.F... Compiling alpha_2_5_12_1_1.F... -Compiling alpha_2_5_12_1.F... Compiling alpha_2_5_1_2.F... +Compiling alpha_2_5_12_1.F... Compiling alpha_2_5_12.F... Compiling alpha_2_5_13_1_1.F... Compiling alpha_2_5_1_3_1.F... @@ -46749,8 +46785,8 @@ Compiling alpha_2_5_6_1.F... Compiling alpha_2_5_6.F... Compiling alpha_2_5_7_1.F... -Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_7.F... +Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_8.F... Compiling alpha_2_5_9_1.F... Compiling alpha_2_5_9.F... @@ -47032,10 +47068,14 @@ Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... -Compiling tce_mrcc_heff.F... -Compiling tce_mrcc_diis_init.F... -Compiling tce_mrcc_diis.F... -Compiling tce_mrcc_jacobi_t1.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_subnxtask.F:85:72: 85 | end @@ -47046,31 +47086,6 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_jacobi_t2.F... -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... -Compiling tce_mrcc_c2_offset.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_mul_1.F... -Compiling tce_mrcc_mul_2.F... -Compiling tce_mrcc_diis_save.F... -Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... -Compiling atpart_nalength_mrcc.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_energy.F:207:57: 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) @@ -47092,6 +47107,37 @@ 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling tce_mrcc_diis_init.F... +Compiling tce_mrcc_heff.F... +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... +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' +Compiling tce_mrcc_diis_tidy.F... +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' +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 + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here +Compiling tce_mrcc_mul_1.F... +Compiling tce_mrcc_mul_2.F... +Compiling tce_mrcc_diis_save.F... tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -47108,6 +47154,10 @@ 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_diis_new.F... +Compiling tce_mrcc_create_cas1.F... +Compiling atpart_nalength_mrcc.F... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -47138,20 +47188,6 @@ 24 | integer id,ia,ib | ^ note: 'id' was declared here -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/include' -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' -tce_mrcc_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/tce/mrcc/ccsd' Compiling mr_ccsd_e.F... Compiling mr_ccsd_t1.F... @@ -47336,9 +47372,9 @@ Compiling mm_coords.F... Compiling mm_vdw.F... Compiling mm_bond.F... -Compiling mm_bond_coords.F... -Compiling mm_link.F... Compiling mm_geom.F... +Compiling mm_link.F... +Compiling mm_bond_coords.F... Compiling mm_vdw_coords.F... Compiling mm_bq.F... Compiling mm_neb.F... @@ -47404,6 +47440,14 @@ Compiling cons_springs.F... Compiling cons_rtdb.F... Compiling cons_data.F... +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_rtdb.F:1041:21: 1014 | if(.not.rtdb_get(rtdb,tag_n,mt_int,1,nc)) then @@ -47420,14 +47464,6 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -47695,8 +47731,8 @@ Compiling dimqm_polarizability.F... Compiling dimqm_f2d.F... Compiling dimqm_iterative.F... -Compiling qmr_real.F... Compiling qmr_complex.F... +Compiling qmr_real.F... Compiling matvecReal.F... Compiling matvecComplex.F... Compiling dimqm_EqmE.F... @@ -47708,29 +47744,6 @@ Compiling dimqm_energy.F... Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... -Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -Compiling dim_getv.F... -Compiling dim_tabcd.F... -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... dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -47739,22 +47752,39 @@ 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)). -qmr_complex.F:215:41: +dimqm_prep.F:238:33: - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 + 235 | $ mt_int, 1, iexp)) + | 2 ...... - 215 | call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6)) - | 1 + 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)). -dimqm_printAtomicDipoles.F:63:23: +dimpar_input.F:265:38: - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 + 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) + | 2 ...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). + 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_indDipoles.F... matvecReal.F:59:62: 58 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -47762,6 +47792,15 @@ 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_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). +Compiling dimqm_printAtoms.F... matvecComplex.F:63:62: 62 | stat = rtdb_get(rtdb, 'dimpar:sPol', mt_dbl, nDIMTypes, sPol) @@ -47769,22 +47808,15 @@ 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_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 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(*)). -dimpar_input.F:265:38: +Compiling dimqm_addop.F... +qmr_complex.F:215:41: - 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) - | 2 + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 ...... - 265 | $ mt_int, 1, iexp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). + 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)). dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -47819,94 +47851,31 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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)). -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 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)). -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 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)). -dimqm_prep.F:238:33: - - 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)). -dimqm_broadcast.F:33:32: - - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 -...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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)). -seeded_qmr_real.F:121:38: +Compiling dimqm_lclfld.F... +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +dimqm_printAtoms.F:39:59: - 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)). + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 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 qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... +Compiling CubicSpline.F... +Compiling dim_fock_xc.F... +Compiling dim_getv.F... +Compiling dim_tabcd.F... +Compiling dim_eval_fnl.F... +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -47963,6 +47932,81 @@ 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) +Compiling dimqm_rohf.F... +Compiling dimqm_util.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +qmr_seed_complex.F:202:36: + + 199 | $ mt_dcpl, 1, sinn)) + | 2 +...... + 202 | $ mt_dbl, 1, cosn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_complex.F:263:41: + + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 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)). +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)). +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 +...... + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 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_addop_uhf.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)). +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_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)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -47986,14 +48030,6 @@ 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)). -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) dim_grid_quadv0.F:279:24: 111 | if (.not.rtdb_get(rtdb,'dft:largenode', mt_log, 1, largenode)) @@ -48143,6 +48179,14 @@ Compiling gw_analytic_newton.F... Compiling gw_analytic_graph.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/gwmol' +gw_defaults.F:29:46: + + 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. + | 2 +...... + 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)). gw_input.F:64:54: 62 | if (.not.rtdb_put(rtdb, 'gw:evgw0', mt_log, 1, .true.)) @@ -48183,14 +48227,6 @@ 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) -gw_defaults.F:29:46: - - 20 | ok = rtdb_put(rtdb,'gw:evgw0',mt_log,1,.false.).and. - | 2 -...... - 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)). gw_cdgw_newton.F:87:28: 86 | call ga_brdcst(1038,nclusters,ma_sizeof(mt_int,1,mt_byte),0) @@ -48206,6 +48242,14 @@ 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_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) @@ -48221,14 +48265,6 @@ 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:200:32: 182 | call ga_brdcst(1038,lvars,2*logs,0) @@ -48277,6 +48313,26 @@ 207 | call ga_brdcst(1038,vector,ma_sizeof(mt_dbl,nri,mt_byte),root) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +gw_cdgw_buildrn_minres.F:192:72: + + 192 | $ (0.5d0/(temp - arg))**2) ) + | ^ +Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildrn_minres.F:57:71: + + 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor + | ^ +note: 'dfactor.dim[1].stride' was declared here +gw_cdgw_buildrn_minres.F:192:72: + + 192 | $ (0.5d0/(temp - arg))**2) ) + | ^ +Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildrn_minres.F:57:71: + + 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor + | ^ +note: 'dfactor.offset' was declared here gw_minres.F:96:46: 96 | call gw_aprod(OV1,factor,x,y,-4d0,0d0,npoles,n) @@ -48305,26 +48361,6 @@ 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)). -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.dim[1].stride' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:71: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.dim[1].stride' was declared here -gw_cdgw_buildrn_minres.F:192:72: - - 192 | $ (0.5d0/(temp - arg))**2) ) - | ^ -Warning: 'dfactor.offset' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildrn_minres.F:57:71: - - 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor - | ^ -note: 'dfactor.offset' was declared here gw_cdgw_buildpi.F:298:20: 298 | elseif (dorfp) then @@ -48417,8 +48453,8 @@ Compiling ypftri.F... Compiling ytfsm.F... Compiling ygetrf.F... -Compiling ygetri.F... Compiling ygetrs.F... +Compiling ygetri.F... Compiling ifily.F... Compiling jscal.F... Compiling jaxpy.F... @@ -48440,10 +48476,10 @@ Compiling ysymv.F... Compiling ysyr2k.F... Compiling ytrmm.F... -Compiling jlacp2.F... Compiling ytrtri.F... -Compiling jsyrk.F... +Compiling jlacp2.F... Compiling ysyrk.F... +Compiling jsyrk.F... Compiling jsysv.F... Compiling jsytrf.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/64to32blas' @@ -48495,13 +48531,29 @@ Compiling two_ind_trn.F... Compiling util_pname.F... Compiling util_module_avail.F... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 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) +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 util_version.F... Compiling util_nwchem_version.F... Compiling mk_fit_xf.F... Compiling int_2c_ga.F... -Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... +Compiling ma_solve.F... Compiling ga_trace_dg.F... Compiling util_file_name.F... Compiling util_speak.c... @@ -48515,6 +48567,14 @@ Compiling util_getenv.F... Compiling util_md.F... Compiling util_wall_remain.c... +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 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 ga_normf.F... Compiling corr_mk_ref.F... util_file_copy.c: In function 'util_file_parallel_copy': @@ -48524,30 +48584,44 @@ util_file_copy.c:86:22: warning: unused variable 'msgnread' [-Wunused-variable] 86 | Integer nread, msgnread=44,msgbuf=45,msglen=sizeof(Integer),node0=0; | ^~~~~~~~ -ga_ran_fill.F:40:53: +Compiling nw_inp_from_file.F... +Compiling bgj.F... +Compiling movecs_ecce.F... +Compiling get_density.F... +Compiling util_debug.c... +Compiling moeig_read.F... +Compiling ga_it2.F... +Compiling freeze_input.F... +util_sgroup.F:168:54: - 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)). -ga_local_mdot.F:148:36: + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 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_lkain_ext.F... +Compiling ga_extra.F... +Compiling util_test.F... +Compiling util_ga_test.F... +Compiling util.c... +movecs_ecce.F:122:38: - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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)). -util_ch_brd.F:35:42: + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 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)). +freeze_input.F:83:51: - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 ...... - 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) + 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 util_patch_test.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -48556,15 +48630,27 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling nw_inp_from_file.F... -Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... -Compiling ga_it2.F... -Compiling ga_lkain_ext.F... -Compiling freeze_input.F... +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_ndim_test.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)). +Compiling util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... +Compiling util_dra_test.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -48573,7 +48659,6 @@ 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling ga_extra.F... util_md.F:184:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -48598,135 +48683,14 @@ 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_test.F... -Compiling util_ga_test.F... -Compiling util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... Compiling util_eaf_test.F... Compiling util_sf_test.F... Compiling ga_lkain_2cpl3.F... -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 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)). -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 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)). -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 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_io.F... Compiling util_xyz.F... -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)). -util_dra_test.F:101:38: - - 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 1 -...... - 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_dra_test.F:162:18: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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)). -util_dra_test.F:162:26: - - 162 | call ga_add(1, g_a, -1, g_b, g_b) - | 1 -...... - 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)). -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 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_mpinap.c... Compiling ga_lkain_2cpl3_ext.F... Compiling util_dgeev.F... -Compiling util_mygabcast.c... -Compiling util_getppn.c... -Compiling util_fadvise.c... -Compiling util_scalapack_info.F... -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_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling linux_printaff.c... -Making all in md5 util_patch_test.F:626:42: 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) @@ -48791,50 +48755,136 @@ 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)). -ga_lkain_2cpl3.F:111:34: +Compiling util_mygabcast.c... +util_eaf_test.F:371:30: - 95 | & converge_precond)) - | 2 + 190 | $ DMAP(iter), + | 2 ...... - 111 | & acc)) acc = 1d-4*tol - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ga_lkain_2cpl3.F:1259:22: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: - 347 | if (odebug) call ga_print(g_a) - | 2 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 1259 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1275:22: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: - 347 | if (odebug) call ga_print(g_a) - | 2 + 219 | $ DMAP(iter), + | 2 ...... - 1275 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -ga_lkain_2cpl3.F:1301:22: + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: - 347 | if (odebug) call ga_print(g_a) - | 2 + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 1301 | call ga_print(g_x) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -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' -ga_lkain_2cpl3.F:1025:14: + 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_getppn.c... +util_ga_test.F:1198:35: - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 +...... + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: - 602 | logical debug1 - | ^ -note: 'debug1' was declared here + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 +...... + 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)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_dra_test.F:101:38: + + 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 1 +...... + 236 | call ga_put(g_a, 1, n, j, j, a(1, j), n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_dra_test.F:162:18: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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)). +util_dra_test.F:162:26: + + 162 | call ga_add(1, g_a, -1, g_b, g_b) + | 1 +...... + 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)). ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -48915,6 +48965,56 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling util_fadvise.c... +Compiling util_scalapack_info.F... +ga_lkain_2cpl3.F:111:34: + + 95 | & converge_precond)) + | 2 +...... + 111 | & acc)) acc = 1d-4*tol + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +ga_lkain_2cpl3.F:1259:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1259 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1275:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 1275 | call ga_print(g_x) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +ga_lkain_2cpl3.F:1301:22: + + 347 | if (odebug) call ga_print(g_a) + | 2 +...... + 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 ga_conjg.F... +Compiling nwmolden.F... +ga_lkain_2cpl3.F:1025:14: + + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling util_strips.F... +Compiling util_poltensor.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -48931,88 +49031,24 @@ 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:1198:35: - - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 -...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: - - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 -...... - 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)). -util_ga_test.F:975:25: - - 975 | call ga_scale(g_a, factor) - | 1 -...... - 1818 | call ga_scale(g_a, 0.123) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: - - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 -...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: - - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 -...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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)). -util_ga_test.F:1078:38: - - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 -...... - 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_mygop.F... +Compiling util_isnan.c... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling linux_printaff.c... +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/md5' Compiling md5wrap.c... +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]) + | ^~~~~~~~~~~~~~~~~~~~~~ Compiling ga_matpow.F... Compiling util_pack.F... Compiling mabyte_fill.F... Compiling ga_it_lsolve.F... Compiling ga_it_orth.F... Compiling ga_orthog.F... -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]) - | ^~~~~~~~~~~~~~~~~~~~~~ Compiling util_jacobi.F... Compiling ga_accback.c... Compiling ga_asymmetr.c... @@ -49024,7 +49060,6 @@ Compiling util_test_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' util_pack.F:134:28: 77 | call ifill(ndo, 0, unpacked(i1-base), 1) @@ -49033,6 +49068,7 @@ 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)). +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' util_talker.c: In function 'util_talker_': util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] 23 | int sock = 0, valread; @@ -49047,15 +49083,6 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -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) - | 1 -...... - 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) ga_it_lsolve.F:235:72: 235 | convg_ratio = rnorm/rnorm_prev @@ -49066,9 +49093,16 @@ 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio | ^ note: 'rnorm_prev' was declared here +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) + | 1 +...... + 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) make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util' -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 ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -49119,6 +49153,8 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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 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[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-openmpi/src/util/md5' @@ -52714,7 +52750,7 @@ 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.2139136 +Could not open file: tce_mrcc_sublock.F.646026 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 @@ -52894,21 +52930,21 @@ 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/$routine/g stub.skeleton >> ../stubs.F ; \ done -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG +echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done -echo "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 "# Request modules from user: pnnl" >> nwchem_config.h +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 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 "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 corresponding to these libraries: >> NWCHEM_CONFIG -echo "CONFIG_LIBS = " >> nwchem_config.h +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 "CONFIG_LIBS = " >> nwchem_config.h 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 @@ -52927,23 +52963,23 @@ `hostname` at `date` > NWCHEM_CONFIG cp census.skeleton ../stubs.F cp util_module_avail_F.begin ../util/util_module_avail.F -echo "# Request modules from user: pnnl" >> nwchem_config.h -echo "# Request modules from user: pnnl" >> NWCHEM_CONFIG 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/$routine/g stub.skeleton >> ../stubs.F ; \ done echo "c This function was auto generated by make_nwchem_config" >> ../util/util_module_avail.F -echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm fcidump gwmol" >> nwchem_config.h -echo The following subdirectories are built: >> NWCHEM_CONFIG for module in NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dimqm dntmc dplot drdy driver esp etrans fcidump fft gradients gwmol hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property python qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf; do \ echo " case (\""$module"\")" >> ../util/util_module_avail.F ; \ done +echo "# Request modules from user: pnnl" >> nwchem_config.h +echo "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 +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 The following subdirectories are built: >> NWCHEM_CONFIG echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad argos diana uccsdt rism geninterface smd nbo leps lucia rdmft xtb" >> nwchem_config.h -cat util_module_avail_F.end >> ../util/util_module_avail.F -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 @@ -54491,8 +54527,8 @@ Compiling geom_3d.F... Compiling geom_2d.F... Compiling geom_1d.F... -Compiling geom_numcore.F... Compiling geom_checksum.F... +Compiling geom_numcore.F... Compiling geom_print_ecce.F... Compiling geom_freeze.F... Compiling geom_fragment.F... @@ -54692,15 +54728,12 @@ Making all in hdbm make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' -Compiling rtdb_f2c.c... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rtdb/hdbm' +Compiling rtdb_f2c.c... Compiling rtdb.c... Compiling rtdb_seq.c... Compiling context.c... Compiling context_f2c.c... -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]); @@ -54708,6 +54741,9 @@ | | | | int Integer {aka long int} | %ld +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; @@ -54754,8 +54790,8 @@ Compiling task_hessian.F... Compiling task_dynamics.F... Compiling task_thermo.F... -Compiling task_et.F... Compiling task_save_state.F... +Compiling task_et.F... Compiling task.F... Compiling task_input.F... Compiling task_shell_input.F... @@ -54763,11 +54799,18 @@ Compiling task_vscf.F... Compiling task_property.F... Compiling task_dntmc.F... -Compiling task_bsse.F... Compiling task_jefftce.F... +Compiling task_bsse.F... Compiling task_ncc.F... Compiling task_rfcf.F... -Compiling task_gwmol.F... +task_dynamics.F:94:61: + + 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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_thermo.F:80:61: 59 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54776,12 +54819,12 @@ 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_rfcf.F:117:61: +task_dntmc.F:77:61: - 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) | 2 ...... - 117 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cpu)) + 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)). task_et.F:46:57: @@ -54792,22 +54835,6 @@ 46 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, status)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_dntmc.F:77:61: - - 61 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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)). -task_dynamics.F:94:61: - - 68 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 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_freq.F:131:58: 63 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) @@ -54816,46 +54843,7 @@ 131 | 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_hessian.F:246:53: - - 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) - | 2 -...... - 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_hessian.F:247:53: - - 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) - | 2 -...... - 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)). -task_gwmol.F:82:53: - - 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) - | 2 -...... - 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -task_gwmol.F:131:58: - - 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) - | 2 -...... - 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling task_gwmol.F... task_vscf.F:98:52: 72 | if (.not. rtdb_get(rtdb,'vscf:freq_done',mt_log,1,freq_done)) @@ -54872,22 +54860,6 @@ 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_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_energy.F:284:59: 281 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -54928,6 +54900,70 @@ 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) +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_rfcf.F:117:61: + + 80 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 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)). +task_hessian.F:246:53: + + 180 | if (.not. rtdb_get(rtdb,'bsse',mt_log,1,task_bsse)) + | 2 +...... + 246 | if (.not.rtdb_get(rtdb,'xtb:verb',mt_int,1,verb)) verb=1 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_hessian.F:247:53: + + 184 | if (.not. rtdb_put(rtdb,'bsse',mt_log,1,.false.)) + | 2 +...... + 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)). +task_gwmol.F:82:53: + + 74 | if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 +...... + 82 | if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +task_gwmol.F:131:58: + + 41 | if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.)) + | 2 +...... + 131 | if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). task_num_grad.F:285:52: 185 | if (.not.rtdb_get(rtdb,'gradient:usegroups',MT_LOG,1,use_groups)) @@ -55023,6 +55059,16 @@ Compiling sym_pr_all.F... Compiling sym_geom_prj.F... Compiling cross_prod.F... +gensym_extra.F:59:10: + + 59 | if (lgth.gt.0) then + | ^ +Warning: 'lgth' is used uninitialized [-Wuninitialized] +gensym_extra.F:32:22: + + 32 | integer iop,lgth,unitf,print_level,i,j + | ^ +note: 'lgth' was declared here Compiling sym_op_cname.F... Compiling sym_pr_ops.F... Compiling deter3.F... @@ -55041,16 +55087,6 @@ Compiling sym_abelian.F... Compiling sym_mol.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/symmetry' -gensym_extra.F:59:10: - - 59 | if (lgth.gt.0) then - | ^ -Warning: 'lgth' is used uninitialized [-Wuninitialized] -gensym_extra.F:32:22: - - 32 | integer iop,lgth,unitf,print_level,i,j - | ^ -note: 'lgth' was declared here sym_mo_adapt.F:324:30: 323 | call ga_igop(msg_sym_1, nmixed, 1, '+') @@ -55099,23 +55135,6 @@ Compiling seq_output.F... Compiling ga_mat2col.F... Compiling util_ch_brd.F... -Compiling two_ind_trn.F... -Compiling util_pname.F... -Compiling sread.F... -Compiling swrite.F... -Compiling banner.f... -cp util_v_stub.F util_version.F -Compiling util_print.F... -Compiling util_module_avail.F... -Compiling util_nwchem_version.F... -Compiling util_ga_version.F... -Compiling util_nwchem_paper.F... -Compiling util_nwchem_srcdir.F... -Compiling utilc_nwchem_srcdir.c... -Compiling mk_fit_xf.F... -Compiling int_2c_ga.F... -Compiling ma_solve.F... -Compiling ga_local_mdot.F... ga_ran_fill.F:40:53: 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) @@ -55124,6 +55143,9 @@ 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 two_ind_trn.F... +Compiling util_pname.F... +Compiling sread.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'); @@ -55131,6 +55153,9 @@ fortchar.c:106:10: note: while referencing 'cstring' 106 | char cstring[FC_MAXLEN]; | ^~~~~~~ +Compiling swrite.F... +Compiling banner.f... +Compiling util_print.F... swrite.F:17:62: 17 | if (left.ne.0) call errquit('swrite: left .ne. 0',left, DISK_ERR) @@ -55139,6 +55164,25 @@ 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_module_avail.F... +cp util_v_stub.F util_version.F +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 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) +Compiling util_nwchem_version.F... +Compiling util_ga_version.F... +Compiling util_nwchem_paper.F... +Compiling util_nwchem_srcdir.F... +Compiling utilc_nwchem_srcdir.c... +Compiling mk_fit_xf.F... +Compiling int_2c_ga.F... +Compiling ma_solve.F... +Compiling ga_local_mdot.F... Compiling util_cpusec.F... Compiling util_wallsec.F... Compiling gather.f... @@ -55148,14 +55192,6 @@ Compiling util_legal.F... Compiling util_file_name.F... Compiling util_io_unit.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 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) Compiling util_speak.c... Compiling util_rtdb_speak.F... Compiling util_file_copy.c... @@ -55165,6 +55201,22 @@ Compiling util_rtdb_state.F... Compiling ecce_print.c... Compiling util_random.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 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)). +ga_local_mdot.F:148:36: + + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 +...... + 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_job.F... Compiling util_getenv.F... Compiling util_getarg.F... @@ -55180,24 +55232,6 @@ Compiling corr_mk_ref.F... Compiling nw_inp_from_file.F... Compiling bgj.F... -Compiling movecs_ecce.F... -Compiling get_density.F... -Compiling moeig_read.F... -Compiling util_debug.c... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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_erf.F... -Compiling util_cflush.c... -Compiling util_ascii_plot.F... -Compiling util_length_scale.F... -Compiling ga_it2.F... -Compiling ga_lkain_ext.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; @@ -55205,23 +55239,12 @@ 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 ma_print.F... -Compiling freeze_input.F... -Compiling ga_extra.F... -Compiling util_test.F... -Compiling util_ga_test.F... -Compiling util.c... -Compiling util_patch_test.F... -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 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_ndim_test.F... -Compiling util_perf_test.F... +Compiling movecs_ecce.F... +Compiling get_density.F... +Compiling moeig_read.F... +Compiling util_debug.c... +Compiling util_erf.F... +Compiling util_cflush.c... movecs_ecce.F:122:38: 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) @@ -55230,30 +55253,9 @@ 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 util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... -Compiling ga_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -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)). -freeze_input.F:83:51: - - 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) - | 2 -...... - 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 util_ascii_plot.F... +Compiling util_length_scale.F... +Compiling ga_it2.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -55262,12 +55264,20 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_ma.F... -Compiling util_mpinap.c... -Compiling ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_nwsort.F... -Compiling util_mygabcast.c... +Compiling ga_lkain_ext.F... +Compiling ma_print.F... +Compiling freeze_input.F... +Compiling ga_extra.F... +Compiling util_test.F... +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_ga_test.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -55276,19 +55286,21 @@ 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_getppn.c... -Compiling util_units.F... -Compiling util_align.F... -Compiling util_intrsc2008.F... -./util_scalapack_info.bash -Compiling util_fadvise.c... -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.c... +Compiling util_patch_test.F... +Compiling util_ndim_test.F... +freeze_input.F:83:51: + + 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) + | 2 +...... + 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 util_perf_test.F... +Compiling util_test_lu.F... +Compiling util_test_eig.F... +Compiling util_dra_test.F... util_md.F:118:37: 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') @@ -55321,9 +55333,39 @@ 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_isnan.c... -Compiling util_blasthreads.F... -Compiling util_gpu_affinity.F... +Compiling util_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +Compiling util_ma.F... +Compiling util_mpinap.c... +Compiling ga_lkain_2cpl3_ext.F... +Compiling util_dgeev.F... +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:629:38: + + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 +...... + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:649:33: + + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 +...... + 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -55332,6 +55374,30 @@ 111 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +util_patch_test.F:785:60: + + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 +...... + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:821:24: + + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 +...... + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:822:25: + + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 +...... + 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). ga_lkain_2cpl3.F:1259:22: 347 | if (odebug) call ga_print(g_a) @@ -55348,6 +55414,22 @@ 1275 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). ga_lkain_2cpl3.F:1301:22: 347 | if (odebug) call ga_print(g_a) @@ -55356,8 +55438,7 @@ 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_scalapack.F... -Compiling util_norm2.F... +Compiling util_nwsort.F... util_eaf_test.F:371:30: 190 | $ DMAP(iter), @@ -55400,18 +55481,7 @@ 602 | logical debug1 | ^ note: 'debug1' was declared here -Compiling util_dgedi.F... -Compiling linux_cpu.c... -Compiling linux_shift.F... -Compiling util_dpofa.F... -Compiling linux_random.c... -Compiling erfc.c... -Compiling linux_printaff.c... -Compiling linux_setfpucw.c... -Making all in md5 -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -Compiling util_version.F... +Compiling util_mygabcast.c... util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -55436,71 +55506,12 @@ 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 util_scalapack_info.F... -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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_getppn.c... +Compiling util_units.F... +Compiling util_align.F... +Compiling util_intrsc2008.F... +Compiling util_fadvise.c... +./util_scalapack_info.bash ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -55557,6 +55568,7 @@ 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling ga_conjg.F... ga_it2.F:1286:55: 472 | if (.not.rtdb_get(rtdb,'cphf:acc',mt_dbl,1,acc)) acc=1d-4*tol @@ -55581,6 +55593,10 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... +Compiling util_strips.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -55669,6 +55685,26 @@ 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_poltensor.F... +Compiling util_mygop.F... +Compiling util_isnan.c... +Compiling util_blasthreads.F... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling util_norm2.F... +Compiling util_dpofa.F... +Compiling util_dgedi.F... +Compiling linux_cpu.c... +Compiling linux_shift.F... +Compiling linux_random.c... +Compiling erfc.c... +Compiling linux_printaff.c... +Compiling linux_setfpucw.c... +Making all in md5 +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +Compiling util_version.F... +Compiling util_scalapack_info.F... Compiling md5wrap.c... Compiling md5.c... md5wrap.c:116:13: warning: 'checksum_string_to_sum' defined but not used [-Wunused-function] @@ -55746,31 +55782,34 @@ Compiling util_memcpy.c... Compiling ga_accback.c... Compiling ga_asymmetr.c... +util_pack.F:134:28: + + 77 | call ifill(ndo, 0, unpacked(i1-base), 1) + | 2 +...... + 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)). 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... +Compiling util_eri_cholesky.F... Compiling util_sillysort.F... Compiling util_talker.c... Compiling icopy.f... -Compiling dsum.f... -Compiling dgefa.f... -Compiling zsum.f... -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ -util_pack.F:134:28: +ga_it_lsolve.F:235:72: - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 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)). + 235 | convg_ratio = rnorm/rnorm_prev + | ^ +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: + + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here nxtask.F:125:72: 125 | end @@ -55781,17 +55820,26 @@ 36 | integer function nxtask0(nproc, ichunk, skipfirst) | ^ note: '__result_nxtask0' was declared here -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here +Compiling dsum.f... nxtask.F:36:30: Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +Compiling dgefa.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 zsum.f... +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ +util_mirror.F:24:23: + + 24 | call nga_inquire(g_a, type, ndim, dims) + | 1 +...... + 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) dgami.f:351:72: 351 | DCSEVL = 0.5D0*(B0-B2) @@ -55802,14 +55850,6 @@ 327 | DOUBLE PRECISION B0, B1, B2, CS(*), ONEPL, TWOX, X, D1MACH | ^ note: 'b2' was declared here -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 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) dgami.f:937:10: 937 | 20 IF (I .EQ. NOS) CALL XERMSG ('SLATEC', 'INITDS', @@ -55820,10 +55860,6 @@ 932 | I = NOS + 1 - II | ^ note: 'i' was declared here -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' util_rsg.f:139:72: 139 | h = g * p / r @@ -55869,10 +55905,10 @@ (cd ./src/c; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' Compiling clustrfix.c... -Compiling mgscs.c... Compiling pscale.c... -Compiling clustrxx5.c... +Compiling mgscs.c... Compiling clustrxx4.c... +Compiling clustrxx5.c... Compiling pstein4.c... Compiling pstein5.c... Compiling peigs_dlasq1.c... @@ -55888,49 +55924,177 @@ Compiling forLU.c... Compiling gmax.c... Compiling inverse.c... -Compiling lu_mxm2.c... -Compiling mapdif.c... -Compiling mapdif1.c... -Compiling matmax.c... -Compiling mdif2b.c... -Compiling mdiff1.c... -Compiling memreq.c... -Compiling mdiff2.c... -Compiling mgs5.c... -Compiling memreq_f.c... -Compiling mxm25.c... -Compiling mxm88.c... -Compiling mxm_ll1.c... -Compiling onenorm.c... -Compiling ortho.c... -Compiling pdspev_c.c... -Compiling pdspevx.c... -Compiling mxm5x.c... -Compiling pdspgv_c.c... -Compiling pdspgvx.c... -Compiling pdsptri.c... -Compiling peigs_cmod.f... -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} -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: 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); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'ci_entry_': +ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c: In function 'ci_size_': +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 +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 +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 +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 +ci_entry.c: In function 'fil_mapvec_': +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 +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 +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 +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 +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 +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 +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 +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); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +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 +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 +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); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~~ +ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +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; + | ^~~~~ +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 +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); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); + | ~^ ~~~ + | | | + | int Integer {aka long int} + | %ld +ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] + 435 | printf("fil_mapvec_ %d \n", i); + | ~^ ~ + | | | + | int Integer {aka long int} + | %ld +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 ) { + | ^~ +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 +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 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 ); @@ -55953,6 +56117,82 @@ peigs_dlasq1.c:12:26: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 12 | Integer i, j, iii, me, nproc; | ^~~~~ +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} +peigs_dlasq1.c:39:5: warning: pointer 'file' used after 'fclose' [-Wuse-after-free] + 39 | fflush(file); + | ^~~~~~~~~~~~ +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} +peigs_dlasq1.c:38:5: note: call to 'fclose' here + 38 | fclose(file); + | ^~~~~~~~~~~~ +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; + | ^~~~~~ +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} +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} +exit2.c: In function 'l_exit_': 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", | ~^ @@ -55963,6 +56203,18 @@ | ~~ | | | Integer {aka long int} +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); + | ~^ ~~~~~ + | | | + | 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", | ~^ @@ -56003,19 +56255,6 @@ | ~~~~~~~ | | | Integer {aka long int} -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); - | ^~~~~~~~~~~~ -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 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]); @@ -56023,74 +56262,90 @@ | | | | int Integer {aka long int} | %ld -choleski9.c: In function 'sub_chol0': +mgscs.c: In function 'mgscs': 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 -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; - | ^~~~~~ +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:365:36: 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 -exit2.c: In function 'l_exit_': +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: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 +conjug22.c: In function 'lsl_conjugation2': clustrfix.c:139:19: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 139 | DoublePrecision eps, xj1, xj2; | ^~~ -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld clustrfix.c:134:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] 134 | Integer me; | ^~ -exit2.c:61:49: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 61 | fprintf(stderr, " %s My node id = %d info = %d (l_exit_) \n", array, me, *info); - | ~^ ~~~~~ - | | | - | int Integer {aka long int} - | %ld +conjug22.c:95:41: warning: variable 'iptr' set but not used [-Wunused-but-set-variable] + 95 | Integer *iscrat, *mapvecA, *mapvecB, *iptr; + | ^~~~ 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; | ^~~~~~~~~~~ +conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] + 94 | Integer i, me, nvecsA, nvecsB, linfo, id; + | ^~~~~ 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; - | ^~~~ +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c: In function 'g_exit_': +exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | 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) | ^~~~~~~~~~~~ -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; - | ^~~~~~ +exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld pscale.c: In function 'pscale_': pscale.c:232:20: warning: variable 'maxinfo' set but not used [-Wunused-but-set-variable] 232 | nproc, msize, maxinfo; @@ -56101,172 +56356,36 @@ 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, + | ^~~~~ +Compiling lu_mxm2.c... +Compiling mapdif.c... +Compiling mapdif1.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; | ^~~~~ -pscale.c:231:24: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 231 | Integer il, linfo, me, - | ^~~~~ -mapdif.c: In function 'mapdif_': -mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] - 77 | Integer me; - | ^~ -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} -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: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} inverse.c: In function 'inverseL': inverse.c:225:11: warning: variable 'length' set but not used [-Wunused-but-set-variable] 225 | Integer length; | ^~~~~~ +Compiling matmax.c... +Compiling mdif2b.c... +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; | ^~ -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; - | ^~~~ -conjug22.c:94:34: warning: variable 'linfo' set but not used [-Wunused-but-set-variable] - 94 | Integer i, me, nvecsA, nvecsB, linfo, id; - | ^~~~~ -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); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:145:37: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 145 | printf("PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c: In function 'ci_entry_': -ci_entry.c:231:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 231 | printf(" Peigs: ci_entry_ node %d : Mapping problem\n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:254:38: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 254 | printf( "PeIGS: ci_entry_ :node %d : i < j \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c: In function 'ci_size_': -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 -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 -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 -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 -ci_entry.c: In function 'fil_mapvec_': -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 -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 -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 -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 -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 -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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -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 -memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 197 | fprintf(stderr, " me = %d error in mapZ in memreq.c \n",me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +mapdif.c: In function 'mapdif_': +mapdif.c:77:11: warning: variable 'me' set but not used [-Wunused-but-set-variable] + 77 | Integer me; + | ^~ +Compiling mdiff2.c... +Compiling memreq.c... +Compiling memreq_f.c... +Compiling mgs5.c... +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); @@ -56274,42 +56393,26 @@ | | | | int Integer {aka long int} | %ld -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 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 -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); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -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 -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 -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); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +memreq.c:197:32: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] + 197 | fprintf(stderr, " me = %d error in mapZ in memreq.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; | ^~~~~~ @@ -56340,51 +56443,16 @@ 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, | ^~~~~~~~~ -ci_entry.c:427:42: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 427 | printf(" Peigs: fil_mapvec_ node %d : 3rd argument error. \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -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 -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); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:433:40: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 433 | printf(" Peigs: fil_mapvec_ node %d : 4th argument error. \n", *me); - | ~^ ~~~ - | | | - | int Integer {aka long int} - | %ld -ci_entry.c:435:26: warning: format '%d' expects argument of type 'int', but argument 2 has type 'Integer' {aka 'long int'} [-Wformat=] - 435 | printf("fil_mapvec_ %d \n", i); - | ~^ ~ - | | | - | int Integer {aka long int} - | %ld -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 ) { - | ^~ -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 -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 +Compiling mxm88.c... +Compiling mxm_ll1.c... +Compiling onenorm.c... +Compiling ortho.c... +Compiling pdspev_c.c... +Compiling pdspevx.c... +Compiling pdspgv_c.c... +Compiling pdspgvx.c... +Compiling pdsptri.c... +Compiling peigs_cmod.f... 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", @@ -56416,33 +56484,61 @@ | ~~ | | | Integer {aka long int} -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); - | ~^ ~~ - | | | - | int Integer {aka long int} +Compiling pipe_fut.c... +Compiling pmmLSL.c... +Compiling pmmLUL.c... +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", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~ + | | + | Integer {aka long int} +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", + | ~^ + | | + | int + | %ld + 423 | msg, me, -linfo ); + | ~~~~~~ + | | + | Integer {aka long int} +pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int | %ld -exit.c:79:65: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 79 | fprintf(stderr, "Message from calling routine: %s node id = %d \n", array, me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c: In function 'g_exit_': -exit.c:151:36: warning: format '%d' expects argument of type 'int', but argument 3 has type 'Integer' {aka 'long int'} [-Wformat=] - 151 | fprintf(stderr, "G_EXIT: Node %d Error: Number of processors in Proc List exceeds number allocated \n", me); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld -exit.c:164:41: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld + 467 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} +pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 467 | msg, me, -linfo); + | ~~~~~~ + | | + | Integer {aka long int} pdspgv_c.c: In function 'pdspgv': +pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} 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", | ~^ @@ -56453,6 +56549,16 @@ | ~~ | | | Integer {aka long int} +pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", + | ~^ + | | + | int + | %ld + 513 | 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", | ~^ @@ -56463,12 +56569,7 @@ | ~~~~~~ | | | Integer {aka long int} -exit.c:164:51: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 164 | fprintf(stderr, " %s My node id = %d info = %d (g_exit_) \n", array, me, *n); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +pdspev_c.c: In function 'pdspev': 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", | ~^ @@ -56479,6 +56580,12 @@ | ~~ | | | Integer {aka long int} +pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld 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", | ~^ @@ -56489,29 +56596,18 @@ | ~~~~~~ | | | Integer {aka long int} -pdspev_c.c: In function 'pdspev': +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 pdspev_c.c:287:33: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); | ~^ ~~ | | | | int Integer {aka long int} | %ld -pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); - | ~^ ~~~~~~ - | | | - | int Integer {aka long int} - | %ld -pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 316 | 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", | ~^ @@ -56532,6 +56628,22 @@ | ~~~~~~ | | | Integer {aka long int} +pdspev_c.c:287:45: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] + 287 | fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n", msg, me, -linfo ); + | ~^ ~~~~~~ + | | | + | int Integer {aka long int} + | %ld +pdspev_c.c:315:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] + 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", + | ~^ + | | + | int + | %ld + 316 | msg, me, -linfo); + | ~~ + | | + | Integer {aka long int} pdspev_c.c:315:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 315 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", | ~^ @@ -56542,12 +56654,39 @@ | ~~~~~~ | | | Integer {aka long int} +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 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 +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} pdspev_c.c:341:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -56558,6 +56697,12 @@ | ~~ | | | Integer {aka long int} +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 pdspev_c.c:341:48: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 341 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", | ~^ @@ -56568,30 +56713,104 @@ | ~~~~~~ | | | Integer {aka long int} +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 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 +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} +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 +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} pdspev_c.c:357:36: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 357 | fprintf( stderr, " %s me = %d mapA,Z differ \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; + | ^~~~~ pdspev_c.c:382:34: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] 382 | 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; - | ^~~~~ +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 +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 +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: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 pdspev_c.c:206:28: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 206 | iub, nproc, isize, nvecsA, nvecsZ, linfo, maxinfo, | ^~~~~ +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 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... 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); @@ -56689,59 +56908,18 @@ | | | | 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} pdspevx.c:1068:62: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 1068 | fprintf(stderr, " %s me = %d pstein returned info = %d \n", msg, me, *info ); | ~^ ~~~~~ | | | | int Integer {aka long int} | %ld -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} pdspevx.c:289:13: warning: variable 'iscale' set but not used [-Wunused-but-set-variable] 289 | Integer iscale; | ^~~~~~ pdspevx.c:288:54: warning: variable 'anrm' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ -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} pdspevx.c:288:48: warning: variable 'rmax' set but not used [-Wunused-but-set-variable] 288 | DoublePrecision smlnum, bignum, eps, rmin, rmax, anrm; | ^~~~ @@ -56766,158 +56944,25 @@ pdspevx.c:266:7: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 266 | nproc, itmp, | ^~~~~ -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 pipe_fut.c... -Compiling pmmLSL.c... -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", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~ - | | - | Integer {aka long int} -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", - | ~^ - | | - | int - | %ld - 423 | msg, me, -linfo ); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:466:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:466:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 466 | fprintf( stderr, " %s me = %d argument %d has an illegal value. \n", - | ~^ - | | - | int - | %ld - 467 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:512:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~ - | | - | Integer {aka long int} -pdspgvx.c:512:47: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] - 512 | fprintf( stderr, " %s me = %d argument %d contains a pointer to NULL. \n", - | ~^ - | | - | int - | %ld - 513 | msg, me, -linfo); - | ~~~~~~ - | | - | Integer {aka long int} -pdspgvx.c:532:35: warning: format '%d' expects argument of type 'int', but argument 4 has type 'Integer' {aka 'long int'} [-Wformat=] - 532 | fprintf( stderr, " %s me = %d mapA,B,Z differ \n", msg, me ); - | ~^ ~~ - | | | - | 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 -Compiling pmmLUL.c... -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; + | ^~~~~~ +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... Compiling resid.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; + | ^~~~~~~ +pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] + 90 | Integer me, isize, indx, nvecsA, nvecsB; + | ^~~~~~ Compiling residual.c... Compiling sfnorm.c... -Compiling shellsort.c... -Compiling soluf.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; - | ^~~~~ -soluf.c: In function 'upperUF_': -soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] - 91 | DoublePrecision safeulp; - | ^~~~~~~ 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); @@ -56925,57 +56970,37 @@ | | | | int Integer {aka long int} | %ld -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 shellsort.c... +Compiling soluf.c... Compiling sonenorm.c... Compiling soort.c... Compiling sort.c... Compiling sorteig.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, - | ^~~~~~ -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 util.c... Compiling tresid.c... +Compiling util.c... Compiling xerbla.c... Compiling mapchk.c... Compiling pdiff.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; + | ^ +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, + | ^~~~~~ +soluf.c: In function 'upperUF_': +soluf.c:91:19: warning: variable 'safeulp' set but not used [-Wunused-but-set-variable] + 91 | DoublePrecision safeulp; + | ^~~~~~~ Compiling pgexit.c... Compiling reducemap.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; - | ^~~~~~~ -pmmlsl2.c:90:48: warning: variable 'nvecsB' set but not used [-Wunused-but-set-variable] - 90 | Integer me, isize, indx, nvecsA, nvecsB; - | ^~~~~~ -Compiling pstebz10.c... -Compiling pstebz11.c... -Compiling inv_it4.c... -Compiling inv_it5.c... -Compiling inv_it3.c... -Compiling peigs_tldlfact.c... -pmmLSL.c: In function 'pmmLSL': -Compiling clustrf5.c... -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 r_ritz.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); - | ~^ ~~ - | | | - | int Integer {aka long int} - | %ld +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; + | ^~~~ 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++ ) @@ -56983,21 +57008,6 @@ mapchk.c:64:6: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'for' 64 | iptr++; | ^~~~ -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 gdot.F... -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; - | ^~~~ -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; - | ^~~~ 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_()); @@ -57015,6 +57025,23 @@ | ~~~~~ | | | Integer {aka long int} +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; + | ^~~~ +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); + | ~^ ~~ + | | | + | int Integer {aka long int} + | %ld +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 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 ); @@ -57022,6 +57049,7 @@ | | | | int Integer {aka long int} | %ld +Compiling pstebz10.c... pdiff.c:131:58: warning: format '%d' expects argument of type 'int', but argument 5 has type 'Integer' {aka 'long int'} [-Wformat=] 131 | fprintf( stderr, " %s %s is different on processors %d and %d \n", | ~^ @@ -57042,25 +57070,21 @@ | ~~~~~~~~~ | | | Integer {aka long int} -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; - | ^~~~~~ -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; - | ^~~~ +Compiling pstebz11.c... +Compiling inv_it4.c... +Compiling inv_it5.c... +Compiling inv_it3.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 peigs_tldlfact.c... +Compiling clustrf5.c... +Compiling r_ritz.c... +Compiling gdot.F... pstebz10.c: In function 'pstebz10_': pstebz10.c:244:20: warning: variable 'eps' set but not used [-Wunused-but-set-variable] 244 | DoublePrecision eps, tmp; @@ -57068,12 +57092,6 @@ pstebz10.c:229:24: warning: variable 'safemn' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~~~~ -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 pstebz10.c:229:19: warning: variable 'ulp' set but not used [-Wunused-but-set-variable] 229 | DoublePrecision ulp, safemn, onenrm; | ^~~ @@ -57083,10 +57101,10 @@ pstebz10.c:225:5: warning: variable 'nproc' set but not used [-Wunused-but-set-variable] 225 | nproc, msize, maxinfo, *i_work, *proclist; | ^~~~~ -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; - | ^~~~~ +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; + | ^~~ pstebz11.c: In function 'pstebz11_': pstebz11.c:246:37: warning: unused variable 'shift' [-Wunused-variable] 246 | DoublePrecision leig, reig, eps, shift, tmp1, dummy, tmp; @@ -57109,27 +57127,39 @@ pstebz11.c:221:19: warning: unused variable 'cptr' [-Wunused-variable] 221 | char msg[35], *cptr; | ^~~~ +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; + | ^~~~~~ +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; + | ^~~~ +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; | ~~~~~~^~~~~~ pstebz11.c:226:6: note: 'nhigh' was declared here 226 | nhigh, numeig, irem, isize, ival, linfo, | ^~~~~ +pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] + 512 | numeig = nhigh - nlow + 1; + | ~~~~~~^~~~~~ pstebz11.c:496:21: warning: 'nlow' may be used uninitialized [-Wmaybe-uninitialized] 496 | numeig = nhigh - nlow + 1; | ~~~~~~^~~~~~ pstebz11.c:227:14: note: 'nlow' was declared here 227 | iii, m, nlow, me, ncol, k, nn_procs, | ^~~~ -clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] - 451 | sep = xj - xjm; - | ~~~~^~~~~~~~~~ -clustrf5.c:187:19: note: 'xjm' was declared here - 187 | DoublePrecision xjm, eps1; - | ^~~ -pstebz10.c:512:21: warning: 'nhigh' may be used uninitialized [-Wmaybe-uninitialized] - 512 | numeig = nhigh - nlow + 1; - | ~~~~~~^~~~~~ pstebz10.c:223:5: note: 'nhigh' was declared here 223 | nhigh, numeig, isize, linfo, | ^~~~~ @@ -57139,6 +57169,12 @@ pstebz10.c:224:13: note: 'nlow' was declared here 224 | iii, m, nlow, me, nn_procs, | ^~~~ +clustrf5.c:451:15: warning: 'xjm' may be used uninitialized [-Wmaybe-uninitialized] + 451 | sep = xj - xjm; + | ~~~~^~~~~~~~~~ +clustrf5.c:187:19: note: 'xjm' was declared here + 187 | DoublePrecision xjm, eps1; + | ^~~ ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a clustrfix.o mgscs.o pscale.o clustrxx5.o clustrxx4.o pstein4.o pstein5.o peigs_dlasq1.o b_ortho.o chol_bcst.o choleski9.o ci_entry.o conjug22.o de_sym.o exit.o exit2.o forLL.o forLU.o gmax.o inverse.o lu_mxm2.o mapdif.o mapdif1.o matmax.o mdif2b.o mdiff1.o mdiff2.o memreq.o memreq_f.o mgs5.o mxm25.o mxm5x.o mxm88.o mxm_ll1.o onenorm.o ortho.o pdspev_c.o pdspevx.o pdspgv_c.o pdspgvx.o pdsptri.o peigs_cmod.o pipe_fut.o pmmLSL.o pmmLUL.o pmmlsl2.o pxerbla.o qsort.o resid.o residual.o sfnorm.o shellsort.o soluf.o sonenorm.o soort.o sort.o sorteig.o tred22.o treesort3.o tresid.o util.o xerbla.o mapchk.o pdiff.o pgexit.o reducemap.o pstebz10.o pstebz11.o inv_it4.o inv_it5.o inv_it3.o peigs_tldlfact.o clustrf5.o r_ritz.o gdot.o ar: creating /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpeigs.a make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/src/c' @@ -57232,6 +57268,11 @@ 84 | integer srcpos | ^ Warning: 'srcpos' may be used uninitialized [-Wmaybe-uninitialized] +mxsubs.F:571:21: + + 571 | ireslt = mxwrit (data,isize,ito,itype) + | ^ +Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] mxcombv1.F:342:72: 342 | prtnr = nodel(prtlpos+1) @@ -57242,11 +57283,6 @@ 135 | integer prtnr, prtlpos | ^ note: 'prtlpos' was declared here -mxsubs.F:571:21: - - 571 | ireslt = mxwrit (data,isize,ito,itype) - | ^ -Warning: 'ireslt' may be used uninitialized [-Wmaybe-uninitialized] make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/comm' (cd ./ctof; make) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/peigs/ctof' @@ -57328,28 +57364,7 @@ | ~~ | | | 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} pdspevx_f.c: In function 'pdspevx_': -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: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", | ~^ @@ -57370,46 +57385,41 @@ | ~~~~~~ | | | 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} 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 ); | ~^ ~~ | | | | 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: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 pdspgv_f.c: In function 'pdspgv_': +pdspgvx_f.c: In function 'pdspgvx_': 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", | ~^ @@ -57420,6 +57430,26 @@ | ~~ | | | 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} 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", | ~^ @@ -57430,6 +57460,12 @@ | ~~~~~~ | | | 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 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 ); | ~^ ~~ @@ -57590,18 +57626,15 @@ Compiling int_chk_sh.F... Compiling int_func_c.F... Compiling int_init.F... -Compiling int_l1e3ov.F... Compiling int_l1eall.F... Compiling int_l1eh1.F... +Compiling int_l1e3ov.F... +Compiling int_l1eov.F... +Compiling int_l1eke.F... cando_sp.F:294:0: 294 | #define USE_TEXAS Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition -Compiling int_l1eke.F... -Compiling int_l1eov.F... int_2e2c.F:58:0: 58 | #define USE_TEXAS @@ -57609,6 +57642,9 @@ :11:0: note: this is the location of the previous definition +:11:0: + +note: this is the location of the previous definition Compiling int_l1epe.F... Compiling int_l2e2c.F... Compiling int_l2e3c.F... @@ -57624,6 +57660,14 @@ Compiling intd_1eov.F... Compiling intd_1eke.F... Compiling int_1er.F... +int_init.F:82:47: + + 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then + | 1 +...... + 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 intd_2e2c.F... Compiling intd_2e3c.F... Compiling intd_2e4c.F... @@ -57637,29 +57681,6 @@ Compiling intdd_1eh1.F... Compiling intdd_1eov.F... Compiling intdd_2e2c.F... -Compiling intdd_2e4c.F... -Compiling intdd_2e3c.F... -Compiling intdd_init.F... -Compiling intp_1eke.F... -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... -Compiling intp_txyz.F... -Compiling intpd_1e1cpe.F... -intbdd_2e4c.F:236:25: - - 236 | call ycopy (numint,eri,1,scr,1) - | 1 -...... - 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 intpd_1eke.F... intd_2e4c.F:258:33: 258 | call ycopy((nint_ck*3*4),0.0d00,0,eri,1) @@ -57676,15 +57697,6 @@ 565 | call ycopy((nint_x*lda),eri,1,scr,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -intd_2e4c.F:307:31: - - 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) - | 1 -...... - 565 | call ycopy((nint_x*lda),eri,1,scr,1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling intpd_1eov.F... intbd_2e4c.F:283:29: 227 | call ycopy (numint,eri,1,scr,1) @@ -57701,19 +57713,47 @@ 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 intpd_1epe.F... -Compiling intpd_2e2c.F... -Compiling intpd_2e3c.F... -Compiling intpd_2e3ct.F... -Compiling intpd_mpolel.F... -int_init.F:82:47: +intd_2e4c.F:307:31: - 82 | if (rtdb_get(rtdb,'int:acc_std',mt_dbl,1,val_int_acc_std)) then - | 1 + 307 | call ycopy(nintzero, 0.0d0, 0, eri, 1) + | 1 ...... - 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)). + 565 | call ycopy((nint_x*lda),eri,1,scr,1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +Compiling intdd_2e4c.F... +intbdd_2e4c.F:236:25: + + 236 | call ycopy (numint,eri,1,scr,1) + | 1 +...... + 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_2e3c.F... +Compiling intdd_init.F... +Compiling intp_1eke.F... +Compiling intp_1eov.F... +Compiling intp_1epe.F... +Compiling intp_2e2c.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 intp_2e3c.F... +exact_mem.F:71:54: + + 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) + | 2 +...... + 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 intp_mpole.F... intdd_init.F:228:51: 96 | if (rtdb_get(rtdb,'intdd:cando_txs',MT_LOG,1,status)) @@ -57722,18 +57762,22 @@ 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_1e1cpe.F... +Compiling intp_2e3ct.F... +Compiling intp_mpolel.F... +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... +Compiling intpd_2e3ct.F... +Compiling intpd_mpolel.F... Compiling intso_1e.F... -Compiling int_1epvpe.F... Compiling intd_1eso.F... +Compiling int_1epvpe.F... Compiling int_1epxvpe.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 int_vstat1e.F... Compiling intdd_1eecp1.F... Compiling int_1eelec.F... @@ -57754,14 +57798,6 @@ Compiling int_giaos100.F... Compiling cosmo_screen.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/api' -exact_mem.F:71:54: - - 62 | if (.not.(rtdb_get(rtdb,'int:full_mem',Mt_Log,1,o_do_full))) - | 2 -...... - 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_hf1sp.F... Compiling int_l2e4c.F... Compiling intb_init4c.F... @@ -57786,8 +57822,8 @@ Compiling hf3mkr.f... Compiling hf3pot.F... Compiling defNxyz.F... -Compiling getNxyz.F... Compiling matchNxyz.F... +Compiling getNxyz.F... Compiling hf1.F... Compiling hf1mke3.f... Compiling hf1mkr.f... @@ -57798,20 +57834,15 @@ Compiling hf3OIs.f... Compiling hfabc.f... Compiling hfctr3.f... -Compiling hferi.F... Compiling hferi_gen.F... Compiling hfkei.f... +Compiling hferi.F... Compiling hfmke.F... Compiling hfmkr.F... Compiling hfnai.f... Compiling hfset.F... Compiling igamma.F... Compiling hf_print.f... -Compiling hfreord_pq.f... -Compiling hf1_tran.F... -Compiling hf1_er.F... -Compiling hfnai_er.F... -Compiling case_impl.F... hf1.F:190:72: 190 | i_ptr = i_Ep + 3*NPP*(MXD+1)*lprod @@ -57822,6 +57853,11 @@ 31 | integer MXD,NCP,NPP,La2,Lb2,Li,Lp,Lp3,MaxMem,nintlocal,lprod,nd | ^ note: 'npp' declared here +Compiling hfreord_pq.f... +Compiling hf1_tran.F... +Compiling hf1_er.F... +Compiling hfnai_er.F... +Compiling case_impl.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/int' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/int' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwints.lock @@ -58066,21 +58102,6 @@ Compiling zeroint.F... Compiling missing.f... Compiling texas_stubs.F... -Compiling uniq_pairs.F... -Compiling transfor.F... -Compiling gencon.f... -Compiling derivat.F... -Compiling convert.f... -Compiling test_calc2.f... -Compiling screened_op.F... -Compiling trobsa.F... -texas_stubs.F:7:0: - - 7 | #define USE_TEXAS -Warning: "USE_TEXAS" redefined -:11:0: - -note: this is the location of the previous definition zeroint.F:41:72: 41 | call setnot(nbls,nbls1,bl(indx),bl(idxnot),bl(idpres)) @@ -58181,51 +58202,14 @@ 269 | * bl(ibut2 ),lsss,lsss,1 ,1) | 1 Warning: Type mismatch in argument 'idxnot' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:73:72: - - 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) - | 1 -Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:74:72: - - 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) - | 1 -Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:40:72: - - 40 | * bl(ij_uniqe) , nij_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -uniq_pairs.F:42:72: - - 42 | * bl(kl_uniqe) , nkl_uniqe ) - | 1 -Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) -gencon.f:352:72: - - 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:366:72: - - 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) - | 1 -Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -gencon.f:370:72: - - 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) -big_service.F:805:72: +texas_stubs.F:7:0: - 805 | s=zero - | ^ -Warning: 'zero' is used uninitialized [-Wuninitialized] -big_service.F:805:12: + 7 | #define USE_TEXAS +Warning: "USE_TEXAS" redefined +:11:0: - 805 | s=zero - | ^ -note: 'zero' was declared here +note: this is the location of the previous definition +Compiling uniq_pairs.F... texas_hf.F:436:72: 436 | * icspnl,jcspnl,kcspnl,lcspnl) @@ -58271,6 +58255,131 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'klpres2' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:34:72: + + 34 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:42:72: + + 42 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:75:72: + + 75 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:83:72: + + 83 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:312:72: + + 312 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:317:72: + + 317 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' 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) +precalc2.F:336:72: + + 336 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' 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) +precalc2.F:341:72: + + 341 | * nkl_uniqe,bl(kl_uniqe_p)) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' 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) +precalc2.F:351:72: + + 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) +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) +precalc2.F:351:72: + + 351 | * 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) +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) +precalc2.F:357:72: + + 357 | * 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) +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) +precalc2.F:357:72: + + 357 | * 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) +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) +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) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:134:72: + + 134 | * bl(isbl_copy) ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: + + 136 | * bl(isbl_copy),maxsize) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:136:72: + + 136 | * bl(isbl_copy),maxsize) + | 1 +Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 158 | * bl(ijpres2),bl(klpres2) ) + | 1 +Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -58281,16 +58390,86 @@ 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1346:72: + + 1346 | * nij_uniqe,bl(ij_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1370:72: + + 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) + | 1 +Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) +spec_calcint.F:158:72: + + 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: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'isbl_q' 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) +big_service.F:805:72: + + 805 | s=zero + | ^ +Warning: 'zero' is used uninitialized [-Wuninitialized] +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_s' at (1); passed REAL(8) to INTEGER(8) +big_service.F:805:12: + + 805 | s=zero + | ^ +note: 'zero' was declared here +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 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 ) + | 1 +Warning: Type mismatch in argument 'isbl_split' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: + + 1390 | * 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) +spec_calcint.F:180:72: + + 180 | * ibl,bl(ijblock),igo_back ) + | 1 +Warning: Type mismatch in argument 'isbl_copy' 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 'ijblock' at (1); passed REAL(8) to INTEGER(8) +precalc2.F:1390:72: + + 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_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) | 1 Warning: Type mismatch in argument 'nblock1_back' 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) texas_hf.F:470:72: 470 | * bl(iqorder),bl(isblpoin) ) @@ -58426,11 +58605,31 @@ 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) + | 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) 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:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nklb' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:936:72: 936 | call tfer_i(bltxs(npard_R), blscr(npard), npard_S ) @@ -58461,6 +58660,11 @@ 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:255:72: + + 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) + | 1 +Warning: Type mismatch in argument 'nkle' at (1); passed REAL(8) to INTEGER(8) texas_hf.F:939:72: 939 | call tfer_i(bltxs(nblock1_R),blscr(nblock1), nblock1_S ) @@ -58476,166 +58680,6 @@ 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) -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_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: - - 114 | * isbdo,bl(isbl_split) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' 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) -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) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:134:72: - - 134 | * bl(isbl_copy) ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:136:72: - - 136 | * bl(isbl_copy),maxsize) - | 1 -Warning: Type mismatch in argument 'isbl_copy' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'isbl_q' at (1); passed REAL(8) to INTEGER(8) -spec_calcint.F:158:72: - - 158 | * bl(ijpres2),bl(klpres2) ) - | 1 -Warning: Type mismatch in argument 'ijpres2' 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) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_s' 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_q' 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) -spec_calcint.F:180:72: - - 180 | * ibl,bl(ijblock),igo_back ) - | 1 -Warning: Type mismatch in argument 'isbl_copy' 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 '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: - - 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) - | 1 -Warning: Type mismatch in argument 'nklb' 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 'nkle' at (1); passed REAL(8) to INTEGER(8) spec_calcint.F:255:72: 255 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) @@ -58721,6 +58765,7 @@ 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) +Compiling transfor.F... spec_calcint.F:1404:72: 1404 | * isbl_size,isbl_point) @@ -58856,6 +58901,118 @@ 41 | * lab1,lab2,lab3,lab4,fockmat,ncfunct) | 1 Warning: Type mismatch in argument 'mxsize' at (1); passed REAL(8) to INTEGER(8) +Compiling gencon.f... +uniq_pairs.F:73:72: + + 73 | call do_tmp1(isbl_size,isbl_q,ijpres2,bl(ij_temp),iqu ) + | 1 +Warning: Type mismatch in argument 'ij_temp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:74:72: + + 74 | call do_uniq(iqu,bl(ij_temp), ibl_uniqe ,ij_u) + | 1 +Warning: Type mismatch in argument 'itmp' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:40:72: + + 40 | * bl(ij_uniqe) , nij_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +uniq_pairs.F:42:72: + + 42 | * bl(kl_uniqe) , nkl_uniqe ) + | 1 +Warning: Type mismatch in argument 'ibl_uniqe' at (1); passed REAL(8) to INTEGER(8) +Compiling derivat.F... +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) assemblx.F:1438:72: 1438 | * bl(indx), ijenx,klenx) @@ -59161,176 +59318,6 @@ 96 | * bl(iaax),bl(ibbx),bl(iccx)) | 1 Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:34:72: - - 34 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:42:72: - - 42 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:75:72: - - 75 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:83:72: - - 83 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:312:72: - - 312 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:317:72: - - 317 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:336:72: - - 336 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:341:72: - - 341 | * nkl_uniqe,bl(kl_uniqe_p)) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:351:72: - - 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) -precalc2.F:351:72: - - 351 | * 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) -precalc2.F:357:72: - - 357 | * 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) -precalc2.F:357:72: - - 357 | * 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) -precalc2.F:1346:72: - - 1346 | * nij_uniqe,bl(ij_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1370:72: - - 1370 | * nkl_uniqe,bl(kl_uniqe_p) ) - | 1 -Warning: Type mismatch in argument 'ij_uniqe' at (1); passed REAL(8) to INTEGER(8) -precalc2.F:1390:72: - - 1390 | * 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) -precalc2.F:1390:72: - - 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) -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) amshift.F:82:72: 82 | call make_indxx(bl(indxx),lni,lnj,lnk,lnl) @@ -59376,6 +59363,7 @@ 341 | * bl(indxx),lni,lnj,lnk,lnl) | 1 Warning: Type mismatch in argument 'indxx' at (1); passed REAL(8) to INTEGER(8) +Compiling convert.f... texas_face.F:1064:72: 1064 | * iprint,ncs,inx(inxx),ntxs_scr_size) @@ -59389,6 +59377,7 @@ 1463 | if (rtdb_get(rtdb,'int:txs:limi',MT_INT,3,rtdblim)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling test_calc2.f... texas_face.F:1552:19: 1552 | common /ganz/ ll9(9) ,na,nn4(4) @@ -59404,6 +59393,21 @@ 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) +gencon.f:352:72: + + 352 | * bl(indx),nbls1, ngcd,bl(igcoet) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:366:72: + + 366 | * bl(igc_ax),bl(igc_bx),bl(igc_cx) ) + | 1 +Warning: Type mismatch in argument 'indx' at (1); passed REAL(8) to INTEGER(8) +gencon.f:370:72: + + 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) texas_face.F:1757:25: 1757 | common /ctxs_index/ maxsh,ifp,inx(1) @@ -59414,6 +59418,38 @@ 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 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) precalc2.F:1623:72: 1623 | fctpp= abs( est_ip*est_jp ) @@ -59494,6 +59530,31 @@ 259 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here +precalc2.F:488:24: + + 488 | est_ip=1.d0 + | ^ +Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:579:72: + + 579 | fctpp= abs( est_ip*est_jp ) + | ^ +Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:517:24: + + 517 | est_jp=1.d0 + | ^ +note: 'est_jp' was declared here +precalc2.F:584:72: + + 584 | factab=factab*contrij + | ^ +Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] +precalc2.F:562:25: + + 562 | factab=abs( est_is*est_js ) + | ^ +note: 'factab' was declared here spec_destiny.F:1115:72: 1115 | icfx(integ_n0)=iix(1) @@ -59534,31 +59595,6 @@ 1023 | dimension iix(4) | ^ note: 'MEM[(integer(kind=8)[4] *)&iix][3]' was declared here -precalc2.F:488:24: - - 488 | est_ip=1.d0 - | ^ -Warning: 'est_ip' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:579:72: - - 579 | fctpp= abs( est_ip*est_jp ) - | ^ -Warning: 'est_jp' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:517:24: - - 517 | est_jp=1.d0 - | ^ -note: 'est_jp' was declared here -precalc2.F:584:72: - - 584 | factab=factab*contrij - | ^ -Warning: 'factab' may be used uninitialized [-Wmaybe-uninitialized] -precalc2.F:562:25: - - 562 | factab=abs( est_is*est_js ) - | ^ -note: 'factab' was declared here trobsa.F:348:72: 348 | * bl(irhoapb_u),bl(iabnix_u),bl(ixpnx_u),bl(ixwp_u)) @@ -59671,12 +59707,6 @@ Compiling ecp_int0.F... Compiling ecp_int1.F... Compiling ecp_int2.F... -Compiling ecp_integral.F... -Compiling ecp_matpi.F... -Compiling ecp_matpr.F... -Compiling ecp_radint0.F... -Compiling ecp_radint1.F... -Compiling ecp_radint2.F... ecp_cart_xpd.F:117:32: 102 | call ycopy(m-a+1,zero,0,tmp(ind_n,ind_m+1),n_n) @@ -59685,12 +59715,28 @@ 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_integral.F... +ecp_c2snorm.F:42:72: + + 42 | wa = wa/sqrt(wb*wc) + | ^ +Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] +ecp_c2snorm.F:20:25: + + 20 | double precision wa,wb,wc,zero,half + | ^ +note: 'wa' was declared here +Compiling ecp_matpi.F... +Compiling ecp_matpr.F... +Compiling ecp_radint0.F... +Compiling ecp_radint1.F... +Compiling ecp_radint2.F... Compiling ecp_s2ccoef.f... Compiling ecp_s2cnorm.F... Compiling ecp_so_ang.F... -Compiling ecp_t1_Q0asy.F... Compiling ecp_t1_Q0int.F... Compiling ecp_t1_Q0pow.F... +Compiling ecp_t1_Q0asy.F... Compiling ecp_t1_Q1asy.F... Compiling ecp_t1_Q1int.F... Compiling ecp_t1_Q1pow.F... @@ -59703,16 +59749,6 @@ Compiling ecp_t2_p1pow.F... Compiling ecp_up_k.f... Compiling ecp_local0.F... -ecp_c2snorm.F:42:72: - - 42 | wa = wa/sqrt(wb*wc) - | ^ -Warning: 'wa' may be used uninitialized [-Wmaybe-uninitialized] -ecp_c2snorm.F:20:25: - - 20 | double precision wa,wb,wc,zero,half - | ^ -note: 'wa' was declared here Compiling ecp_local1.F... Compiling ecp_local2.F... Compiling ecp_locint1.F... @@ -59725,13 +59761,6 @@ Compiling ecp_t2_init4.f... Compiling ecp_t2_p3pow.F... Compiling ecp_t2_p4pow.F... -Compiling ecp_ind_var.f... -Compiling ecp_gradient.F... -Compiling ecp_grad_a.F... -Compiling ecp_grad_b.F... -Compiling ecp_hessian.F... -Compiling ecp_int2_k.F... -Compiling ecp_local2_k.F... ecp_locint1.F:169:72: 169 | wb = prefac*prefactor(j,i)*a_sqrt(j,i)**(p+1) @@ -59742,6 +59771,13 @@ 56 | & coeff_c(n_c),tol,wa,wb,wc,prefac | ^ note: 'prefac' was declared here +Compiling ecp_ind_var.f... +Compiling ecp_gradient.F... +Compiling ecp_grad_a.F... +Compiling ecp_grad_b.F... +Compiling ecp_hessian.F... +Compiling ecp_int2_k.F... +Compiling ecp_local2_k.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/ecp' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/NWints/ecp' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwints.lock @@ -59774,6 +59810,21 @@ Compiling hnd_ddtxyz.F... Compiling hnd_hlf_ij.F... Compiling hnd_dervxyz.F... +hnd_sxyz.F:18:52: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:56: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] +hnd_sxyz.F:18:60: + + 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz + | ^ +Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] Compiling hnd_initdd.F... Compiling hnd_dd1emem.F... Compiling hnd_stvintdd.F... @@ -59796,25 +59847,6 @@ Compiling hnd_jkbcdf.F... Compiling hnd_oechrg.F... Compiling hnd_xyzgia.F... -Compiling hnd_giahnd.F... -Compiling hnd_giaxyz.F... -hnd_sxyz.F:18:52: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bx' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:56: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'by' may be used uninitialized [-Wmaybe-uninitialized] -hnd_sxyz.F:18:60: - - 18 | double precision ptx, pty, ptz, ax, ay, az, bx, by, bz - | ^ -Warning: 'bz' may be used uninitialized [-Wmaybe-uninitialized] -Compiling hnd_jkwrys.F... -Compiling hnd_spdgia.F... hnd_giagnm.F:56:13: 54 | do 70 m=2,max @@ -59831,7 +59863,6 @@ 64 | b10(ig,n)=b10(ig,n-1)+b10(ig,1) | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -Compiling hnd_pso.F... hnd_giagnm.F:81:29: 79 | do 100 n=2,nmax-1 @@ -59912,6 +59943,11 @@ 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_giahnd.F... +Compiling hnd_giaxyz.F... +Compiling hnd_spdgia.F... +Compiling hnd_pso.F... +Compiling hnd_jkwrys.F... Compiling hnd_ops.F... Compiling hnd_dso.F... Compiling hnd_wleg.F... @@ -59959,14 +59995,6 @@ Compiling rel_2e4c_sf.F... Compiling rel_LLSS.F... Compiling rel_SSLL.F... -rel_onel.F:9:19: - - 9 | c:tex- \nonumber \\ -Warning: backslash and newline separated by space -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... @@ -59978,19 +60006,27 @@ Compiling rel_LLSSd.F... Compiling rel_SSLLd.F... Compiling rel_SSSSd.F... -rel_oneld.F:9:19: +rel_oneld_cosmo.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld.F:14:19: +rel_oneld_cosmo.F:14:19: 14 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:9:19: +rel_onel.F:9:19: 9 | c:tex- \nonumber \\ Warning: backslash and newline separated by space -rel_oneld_cosmo.F:14:19: +rel_onel.F:14:19: + + 14 | c:tex- \nonumber \\ +Warning: backslash and newline separated by space +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 @@ -60066,19 +60102,12 @@ Compiling cmergd.F... Compiling densid.F... Compiling densid_z.F... -Compiling oeigd.F... Compiling shalfd.F... +Compiling oeigd.F... Compiling trafsd.F... Compiling creded.F... Compiling square.F... Compiling tramad.F... -Compiling datoms.F... -Compiling guess_mem.F... -Compiling starcd.F... -Compiling writel.F... -Compiling printbasis.F... -Compiling atscf_ecp.F... -Compiling atscf_atscf.F... denat.F:132:56: 121 | if (.not. rtdb_get(rtdb, 'atomscf:special', mt_log, 1, spec)) @@ -60087,6 +60116,9 @@ 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 datoms.F... +Compiling guess_mem.F... +Compiling starcd.F... jacod.F:141:72: 141 | f(iebr) = tt*sx - f(iebr)*cx @@ -60097,6 +60129,10 @@ 20 | real *8 sd, t, dif, t2x2, t2x25, cx, sx, tt | ^ note: 'tt' was declared here +Compiling writel.F... +Compiling printbasis.F... +Compiling atscf_ecp.F... +Compiling atscf_atscf.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/atomscf' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/atomscf' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libguess.lock @@ -60115,9 +60151,9 @@ Compiling rhf_fock_2e.F... Compiling scf_lindep.F... Compiling ga_atom_blk.F... -Compiling scf.F... -Compiling scf_input.F... Compiling schwarz_init.F... +Compiling scf_input.F... +Compiling scf.F... Compiling vectors_inp.F... Compiling int_1e_ga.F... Compiling schwarz_pr.F... @@ -60128,29 +60164,6 @@ Compiling scf_sym_scr.F... Compiling ga_cont_blk.F... Compiling mull_pop.F... -Compiling matrix_exp.F... -Compiling scf_pstat.F... -Compiling schwarz_max.F... -Compiling movecs_proj.F... -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... -Compiling fock_2e_a.F... -Compiling print_aoints.F... -Compiling fock_2e_b.F... -Compiling fock_upd_blk.F... -Compiling fock_2e_cdf.F... -Compiling fock_get_blk.F... -Compiling scf_vec_guess.F... -Compiling rohf.F... -Compiling rohf_nr_sol.F... -Compiling rohf_wrap.F... -Compiling rohf_canon.F... -Compiling rohf_k2cf.F... -Compiling rohf_precon.F... vectors_inp.F:234:51: 126 | if (.not. rtdb_put(rtdb, swapname, mt_int, nswap,swap)) @@ -60183,18 +60196,6 @@ 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 rohf_shift.F... -Compiling rohf_step.F... -Compiling rohf_rotate.F... -movecs_lock.F:77:26: - - 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) - | 2 -...... - 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 scf_get_info.F... scf_lindep.F:69:51: 59 | if (rtdb_get(rtdb, 'lindep:n_dep', mt_int, 1, n_dep)) then @@ -60203,6 +60204,44 @@ 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)). +scf.F:193:9: + + 191 | & cam_exch)) cam_exch=.false. + | 2 + 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, + 193 | & cam_omega)) cam_omega=0.d0 + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +scf.F:307:56: + + 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) + | 2 +...... + 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 matrix_exp.F... +Compiling scf_pstat.F... +Compiling schwarz_max.F... +Compiling movecs_proj.F... +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... +Compiling fock_2e_a.F... +Compiling print_aoints.F... +Compiling fock_2e_b.F... +Compiling fock_upd_blk.F... +movecs_lock.F:77:26: + + 62 | call ycopy(nmo, evals, 1, dbl_mb(k_e), 1) + | 2 +...... + 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) movecs_proj.F:181:32: 172 | call int_init(rtdb,2,basis_handles) @@ -60211,8 +60250,6 @@ 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 rohf_hscale.F... -Compiling fock_2e_file.F... fock_2e.F:111:49: 94 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), @@ -60261,31 +60298,41 @@ 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 rohf_hxx.F... -Compiling rohf_fock.F... -scf.F:193:9: - - 191 | & cam_exch)) cam_exch=.false. - | 2 - 192 | if (.not.rtdb_get(rtdb, 'scf:cam_omega', mt_dbl, 1, - 193 | & cam_omega)) cam_omega=0.d0 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -Compiling rohf_fock2g.F... -scf.F:307:56: +Compiling fock_2e_cdf.F... +Compiling fock_get_blk.F... +mull_pop.F:162:44: - 76 | if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 1)) - | 2 + 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) + | 2 ...... - 307 | if (.not. rtdb_put(rtdb, 'scf:energy', MT_DBL, 1, energy)) - | 1 + 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +mull_pop.F:177:40: + + 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) + | 2 + 176 | do i = 1,nbf_at + 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 scf_vec_guess.F... +Compiling rohf.F... +Compiling rohf_nr_sol.F... +Compiling rohf_canon.F... +Compiling rohf_wrap.F... +Compiling rohf_k2cf.F... +Compiling rohf_precon.F... +Compiling rohf_shift.F... +Compiling rohf_step.F... +Compiling rohf_rotate.F... +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... -Compiling rohf_hessv2.F... -Compiling rohf_dens.F... -Compiling movecs_phase.F... scf_vec_guess.F:113:53: 92 | if(.not.rtdb_get(rtdb,'tolguess',mt_dbl,1,tolguess)) then @@ -60342,56 +60389,6 @@ 295 | call ga_copy(g_movecs, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:332:30: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 - 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, - 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:332:45: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 - 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, - 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -scf_vec_guess.F:337:33: - - 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) - | 2 -...... - 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:339:39: - - 128 | if (.not. ga_destroy(g_movecs)) - | 2 -...... - 339 | if (.not. ga_destroy(g_tmp)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -scf_vec_guess.F:341:39: - - 128 | if (.not. ga_destroy(g_movecs)) - | 2 -...... - 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 riscf_fock.F... -Compiling riscf_init.F... -Compiling riscf_list.F... -Compiling riscf_tidy.F... -Compiling riscf_trans.F... -Compiling do_riscf.F... -Compiling rohf_scat.F... -Compiling uhf.F... -Compiling riscf_dovecs.F... -Compiling uhf_hessv.F... rohf_canon.F:90:17: 79 | $ zero, g_movecs) @@ -60400,6 +60397,14 @@ 90 | $ zero, g_tmp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_vec_guess.F:332:30: + + 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) + | 2 + 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, + 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:92:17: 79 | $ zero, g_movecs) @@ -60408,7 +60413,14 @@ 92 | $ zero, crohf_g_fcv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling fock_2e_rep.F... +scf_vec_guess.F:332:45: + + 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) + | 2 + 331 | call ga_dgemm('n', 'n', nbf, nmo, nmo, 1.0d0, + 332 | & g_tmp, g_tmp2, 0.0d0, g_movecs) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rohf_canon.F:96:20: 79 | $ zero, g_movecs) @@ -60425,6 +60437,14 @@ 98 | $ zero, crohf_g_fcp) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_vec_guess.F:337:33: + + 330 | & g_tmp, g_movecs, 0.0d0, g_tmp2) + | 2 +...... + 337 | & g_tmp, g_tmp2, 0.0d0, g_movecs(2)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) rohf_canon.F:100:20: 79 | $ zero, g_movecs) @@ -60441,10 +60461,23 @@ 102 | $ zero, crohf_g_fpv) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -Compiling uhf_hessv2.F... -Compiling print_1eints.F... -Compiling print_integ_list.F... -Compiling riscf_square.F... +scf_vec_guess.F:339:39: + + 128 | if (.not. ga_destroy(g_movecs)) + | 2 +...... + 339 | if (.not. ga_destroy(g_tmp)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +scf_vec_guess.F:341:39: + + 128 | if (.not. ga_destroy(g_movecs)) + | 2 +...... + 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_h1e.F... rohf.F:135:14: 135 | $ int_mb(k_irs), nmo) @@ -60453,28 +60486,11 @@ 311 | call ecce_print1('total dipole', mt_dbl, totalmoments(2), 3) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -Compiling movecs_pr_anal.F... -Compiling riscf_io.F... -Compiling rohf_lagr.F... -Compiling rohf_diis.F... -Compiling rhf_fock.F... -mull_pop.F:162:44: - - 152 | call ga_put(g_nbf,iat,iat,1,1,nbf_at,1) - | 2 -...... - 162 | call ga_put(g_pop,mu,mu,iat,iat,psmu,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -mull_pop.F:177:40: - - 175 | call ga_get (g_nbf,iat,iat,1,1,nbf_at,1) - | 2 - 176 | do i = 1,nbf_at - 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 multipole.F... +Compiling rohf_h2e.F... +Compiling rohf_hessv2.F... +Compiling rohf_dens.F... +Compiling movecs_phase.F... +Compiling riscf_fock.F... rohf_fock.F:255:25: 121 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -60507,46 +60523,8 @@ 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 ga_mat_to_vec.F... -Compiling movecs_frag.F... -Compiling int_dip_ga.F... -Compiling localize.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 fock_xc.F... -Compiling rohf_jkfac.F... -Compiling fock_j_fit.F... -Compiling uhf_jkfac.F... -riscf_square.F:75:57: - - 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) - | 2 -...... - 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_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... -scf_movecs.F:94:40: - - 16 | $ g_movecs)) - | 2 -...... - 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 uhf_hessv2_ext.F... +Compiling riscf_init.F... +Compiling riscf_list.F... rohf_wrap.F:209:58: 191 | if (.not. rtdb_get(rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) @@ -60555,58 +60533,25 @@ 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 uhf_precond_ext.F... -rohf_scat.F:124:35: - - 109 | if (.not.int_normalize(rtdb,basis)) - | 2 -...... - 124 | if (.not. int_normalize(rtdb,all_bas_han)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:148:26: - - 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) - | 2 -...... - 148 | if (.not. bas_numbf(basis, nbf)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -rohf_scat.F:235:33: - - 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) - | 2 -...... - 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:264:25: - - 146 | call ga_orthog_mos(basis, g_vecs) - | 2 -...... - 264 | call ga_orthog_mos(all_bas_han, g_all) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -rohf_scat.F:279:40: +Compiling riscf_tidy.F... +scf_movecs.F:94:40: - 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') - | 2 + 16 | $ g_movecs)) + | 2 ...... - 279 | & ga_create_atom_blocked(geom, all_bas_han, 'rohf: cdens') + 94 | $ dbl_mb(k_o), dbl_mb(k_e), g_old)) | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -Compiling scf_dump_evp_input.F... -movecs_frag.F:84:63: - - 56 | $ call errquit('movecs_fragment: no fragment info?',0, - | 2 -...... - 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 cosmo_fock.F... -Making all in fast +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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... +Compiling print_integ_list.F... +Compiling print_1eints.F... rohf_hessv2.F:293:14: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -60703,6 +60648,14 @@ 533 | $ g_tmp1, 1, nbf, 1, nopen, | 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)). rohf_hessv2.F:551:17: 289 | $ g_tmp1, 1, nvir, 1, nclosed, @@ -60719,79 +60672,161 @@ 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) -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' -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) -fock_2e_cam.F:118:49: +Compiling riscf_square.F... +Compiling riscf_io.F... +Compiling movecs_pr_anal.F... +Compiling rohf_lagr.F... +riscf_trans.F:96:61: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 64 | call ga_get (g_indx, i, i, j, j, indx, 1) + | 2 ...... - 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) -fock_xc.F:117:54: + 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)). +rohf_scat.F:124:35: - 103 | & calc_type)) then - | 2 + 109 | if (.not.int_normalize(rtdb,basis)) + | 2 ...... - 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) - | 1 + 124 | if (.not. int_normalize(rtdb,all_bas_han)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fock_2e_cam.F:118:55: +rohf_scat.F:148:26: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 119 | if (.not. bas_numbf(all_bas_han, nbf_all)) + | 2 ...... - 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) -fock_2e_cam.F:134:51: + 148 | if (.not. bas_numbf(basis, nbf)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +rohf_scat.F:235:33: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 232 | if (.not. bas_ce2bfr(basis, iat, ilo, ihi)) + | 2 ...... - 134 | 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) -fock_xc.F:194:28: + 235 | if (.not. bas_ce2bfr(all_bas_han, iat, jlo, jhi)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling rohf_diis.F... +rohf_scat.F:264:25: - 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_xc.F:205:44: + 146 | call ga_orthog_mos(basis, g_vecs) + | 2 +...... + 264 | call ga_orthog_mos(all_bas_han, g_all) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +rohf_scat.F:279:40: - 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, - | 1 -Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) -fock_2e_cam.F:134:57: + 133 | g_vecs = ga_create_atom_blocked(geom,basis,'Molecular orbital') + | 2 +...... + 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)). +riscf_square.F:75:57: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + 50 | call ga_get (g_indx, 1, ish, ish, ish, indx, ish) | 2 ...... - 134 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + 75 | call ga_get (g_three, first, last, in, in, three, nint) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -fock_2e_cam.F:140:50: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling rhf_fock.F... +Compiling multipole.F... +Compiling ga_mat_to_vec.F... +Compiling movecs_frag.F... +Compiling localize.F... +Compiling int_dip_ga.F... +Compiling fock_xc.F... +Compiling fock_j_fit.F... +Compiling uhf_jkfac.F... +vectors.F:1308:40: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 1302 | ierr = eaf_read(unitno, offset, len1,lgth) + | 2 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, + 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)). +Compiling rohf_jkfac.F... +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) -fock_2e_cam.F:140:56: +vectors.F:851:22: - 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), - | 2 + 575 | call ga_inquire(g_vecs, type, dim1, dim2) + | 2 ...... - 140 | call ao_fock_2e( geom1, ao_basis, nfock, jfac, kfac, - | 1 + 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)). +movecs_frag.F:84:63: + + 56 | $ call errquit('movecs_fragment: no fragment info?',0, + | 2 +...... + 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 rohf_hessv3.F... +Compiling fock_2e_cam.F... +fock_xc.F:117:54: + + 103 | & calc_type)) then + | 2 +...... + 117 | if (.not.rtdb_get(rtdb, 'dft:cgmin', mt_log, 1, lcgmin)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +fock_xc.F:194:28: + + 194 | = dft_npatch(g_dens,i,nbf_ao,geom,ao_bas_han) + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) +fock_xc.F:205:44: + + 205 | int_mb(igxcd+i-1)=dft_npatch(g_dens,i+nfock_xc-1, + | 1 +Warning: Rank mismatch in argument 'g_dens' at (1) (scalar and rank-1) fock_xc.F:359:33: 359 | call nga_copy_patch('N',g_xc,alo,ahi, @@ -60824,14 +60859,16 @@ 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) -scf_get_info.F:363:58: +Compiling ga_get2eri.F... +Compiling scf_frozemb.F... +Compiling print_integrals.F... +fock_j_fit.F:17:45: - 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)). + 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_hessv2_ext.F... +Compiling rohf_hessv3_ext.F... rohf_diis.F:164:23: 164 | $ g_movecs, 0.d0, g_tmp ) @@ -60853,6 +60890,61 @@ 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 uhf_hessv2_ext.F... +Compiling uhf_precond_ext.F... +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' +fock_2e_cam.F:118:49: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) +fock_2e_cam.F:118:55: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) +fock_2e_cam.F:134:51: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | 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) +fock_2e_cam.F:134:57: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 134 | 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) +fock_2e_cam.F:140:50: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) +fock_2e_cam.F:140:56: + + 101 | call ao_fock_2e( geom1, ao_basis, 1, 0d0, -0.5d0*bgj_kfac(), + | 2 +...... + 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) rohf_hessv3.F:862:54: 595 | call nga_copy_patch('N',g_dcv,blo,bhi,g_dens,alo,ahi) @@ -60994,62 +61086,6 @@ 429 | & g_movecs, ! in : MO coefficients | 1 Warning: Rank mismatch in argument 'g_movecs' at (1) (scalar and rank-1) -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)). uhf.F:2010:31: 429 | call movecs_fix_phase(g_movecs) @@ -61149,13 +61185,13 @@ | 1 Warning: Missing actual argument for argument '_formal_8' at (1) make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf/fast' -Compiling fock_2e_task.F... Compiling fock_2e_slab.F... -Compiling fock_2e_lab.F... +Compiling fock_2e_task.F... Compiling fock_labscal.F... Compiling fock_2e_c.F... -Compiling fock_scale.F... +Compiling fock_2e_lab.F... Compiling fock_densc.F... +Compiling fock_scale.F... Compiling schwarz_atom.F... Compiling comp4_ext.F... Compiling schwarz_sh.F... @@ -61265,22 +61301,16 @@ 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) -newfmm.F:1152:26: +anlfit.F:615:72: - 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: + 615 | D(1)=PTWO + | ^ +Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] +anlfit.F:598:42: - 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)). + 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) + | ^ +note: 'ptwo' was declared here fastj.F:170:11: 158 | if (.not. rtdb_get(rtdb, 'fastj:depth', mt_int, 1, depth)) @@ -61297,16 +61327,22 @@ 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: +newfmm.F:1152:26: - 615 | D(1)=PTWO - | ^ -Warning: 'ptwo' may be used uninitialized [-Wmaybe-uninitialized] -anlfit.F:598:42: + 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: - 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) - | ^ -note: 'ptwo' was declared here + 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)). anlfit.F:615:72: 615 | D(1)=PTWO @@ -61317,7 +61353,6 @@ 598 | DOUBLE PRECISION C(*),D(*),PONE,PTWO,X(*),XX,WORK(*) | ^ note: 'ptwo' was declared here -make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' fastj.F:1639:72: 1639 | dbl_mb(k_v_r+j-1) = dbl_mb(k_v_r+j-1) - potgrid @@ -61328,6 +61363,7 @@ 1256 | double precision x, y, z, potfmm, potgrid, fact | ^ note: 'potgrid' was declared here +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ddscf' pot_shell.F:203:72: 203 | time_init = time_init + util_cpusec()-start @@ -61514,14 +61550,6 @@ 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)). moints_stats.F:54:39: 41 | call ga_dgop(msg_moints_stats_1,mv,nstats,'+') @@ -61554,14 +61582,14 @@ 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) -sifs1.F:1371:13: +mointdriver.F:96:28: - 911 | & fcore, ibitv, ierr ) - | 2 + 90 | if (.not. rtdb_get(rtdb, 'mp2:aotol2e', mt_dbl, 1, tol2e)) + | 2 ...... - 1371 | & wdummy, idummy, ierr ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) + 96 | $ 1, odisk)) odisk = .false. + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). direct_mp2.F:118:58: 59 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -61570,6 +61598,14 @@ 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)). +sifs1.F:1371:13: + + 911 | & fcore, ibitv, ierr ) + | 2 +...... + 1371 | & wdummy, idummy, ierr ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) moints_full.F:886:42: 626 | call ga_get(g_coul, 1, nact2, ij, ij, g, 1) @@ -61759,6 +61795,14 @@ Compiling conv_inp.F... Compiling cdft_inp.F... Compiling occup_input.F... +tol_inp.F:70:57: + + 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) + | 2 +...... + 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). cdft_inp.F:71:54: 32 | if (.not.rtdb_get(rtdb,'dft:grid_make_sa',mt_log,1,grid_make_sa)) @@ -61775,22 +61819,6 @@ 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)). -tol_inp.F:70:57: - - 56 | if (.not. rtdb_put(rtdb, 'dft:ltight', mt_log, 1, ltight)) - | 2 -...... - 70 | if (.not. rtdb_put(rtdb, 'dft:tol_rho', mt_dbl, 1, tol_rho)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -grid_inp.F:144:60: - - 81 | if (.not. rtdb_put(rtdb, 'dft:delley', mt_log, 1, ldelley)) - | 2 -...... - 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). conv_inp.F:191:55: 77 | if (.not. rtdb_put(rtdb, 'dft:e_conv', mt_dbl, 1, e_conv)) @@ -61815,6 +61843,14 @@ 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)) + | 2 +...... + 144 | if (.not. rtdb_put(rtdb, 'dft:nradpts', mt_int, 1, nradpts)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). occup_input.F:196:52: 194 | if (.not. rtdb_put(rtdb,'focc:occup_switch',mt_int,1,switch_focc)) @@ -61903,6 +61939,14 @@ 209 | & mt_int, 1, iterations)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +xc_inp.F:4094:55: + + 3890 | if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + | 2 +...... + 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) + | 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)) @@ -61919,14 +61963,6 @@ 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)) - | 2 -...... - 4094 | if (.not. rtdb_put(rtdb,'dft:mp2fac', mt_dbl, 1, mp2fac)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/input_dft' 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_inpana.o dft_rdinput.o dft_input.o tol_inp.o grid_inp.o xc_inp.o conv_inp.o cdft_inp.o occup_input.o @@ -61957,6 +61993,11 @@ Compiling dft_spinflip.F... Compiling dft_quickguess.F... make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/scf_dft' +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_fockbld.F:125:42: 120 | $ rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -62005,19 +62046,6 @@ 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)). -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_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_nwmolden.F:98:30: 57 | call ga_brdcst(2020, io_res, inntsize, 0) @@ -62042,6 +62070,19 @@ 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_scfutil.F:109:72: + + 109 | & 1, 1, nbf_ao, 1, 1) + | 1 +Warning: More actual than formal arguments in procedure call at (1) +dft_scfutil.F:153:58: + + 151 | & frac_occ )) frac_occ=.false. + | 2 + 152 | c + 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_canorg.F:221:53: 212 | if (rtdb_get(rtdb, 'lindep:tol', mt_dbl, 1, toll_s).or. @@ -62154,19 +62195,14 @@ 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_scfutil.F:109:72: - - 109 | & 1, 1, nbf_ao, 1, 1) - | 1 -Warning: More actual than formal arguments in procedure call at (1) -dft_scfutil.F:153:58: +dft_frac_mo.F:59:9: - 151 | & frac_occ )) frac_occ=.false. - | 2 - 152 | c - 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)). + 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_dencvg.F... Compiling dft_densm.F... Compiling dft_invdiag.F... @@ -62243,14 +62279,6 @@ 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)). -dft_uks_energy.F:331:49: - - 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then - | 2 -...... - 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). dft_roks_hessv_2e.F:298:57: 282 | & calc_type)) then @@ -62259,6 +62287,14 @@ 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)). +dft_roks_energy.F:108:45: + + 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) + | 2 +...... + 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)). dft_roks_fock.F:384:25: 218 | call ga_dadd(one, g_hcore, mone, g_cdens, g_hcore) @@ -62299,14 +62335,22 @@ 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)). -dft_roks_energy.F:108:45: +dft_uks_energy.F:331:49: - 102 | $ rtdb,'cosmo:energy',mt_dbl,1,ecosmo)) - | 2 + 72 | & 'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then + | 2 ...... - 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)). + 331 | if (rtdb_get(rtdb,'dft:bq_energy',mt_dbl,1,Ebq)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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_cg_info.F:54:11: 47 | if (rtdb_get(rtdb, 'dft:level shift info', MT_DBL, 6,shifts)) then @@ -62331,14 +62375,6 @@ 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) -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)). 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 @@ -62366,22 +62402,6 @@ Compiling getv_coul.F... 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... -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... -Compiling grad_dens_so2.F... -Compiling dft_scf_utils_so.F... -Compiling dft_frac_mo_so.F... -Compiling xc_exso.F... -Compiling getv_coul_cd.F... diis_refvec_so.F:29:43: 21 | call ga_get(g_err(2),1,1,1,1,diag,1) @@ -62446,36 +62466,31 @@ 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) -sym_mo_adapt_so.F:436:30: - - 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') - | 2 - 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) -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)). -movecs_anal_so.F:464:49: +Compiling getv_exchY.F... +Compiling getv_exchZ.F... +Compiling getv_dftxc.F... +Compiling sym_mo_adapt_so.F... +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... +dft_gradients_so.F:486:34: - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 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) (scalar and rank-1) -movecs_anal_so.F:464:56: + 484 | call intdd_init(rtdb,2,nmo) + | 2 + 485 | else + 486 | call intdd_init(rtdb,1,ao_bas_han) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +dft_gradients_so.F:526:33: - 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, - | 2 - 463 | $ 0.0d0,g_tmp2) - 464 | call ga_dgemm('t','n',nmo,nmo,nbf,1.0d0,g_vecs,g_tmp2, - | 1 + 524 | call intd_init(rtdb,2,nmo) + | 2 + 525 | else + 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) grad_force_so.F:269:63: @@ -62485,6 +62500,19 @@ 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 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:436:30: + + 435 | call ga_igop(msg_sym_1, nmixed, 1, '+') + | 2 + 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 xc_exso.F... +Compiling getv_coul_cd.F... dft_scf_so.F:310:37: 304 | $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -62501,22 +62529,6 @@ 707 | if (.not. rtdb_put(rtdb, 'dft:pstrace', mt_dbl, 1, pstrace)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -dft_gradients_so.F:486:34: - - 484 | call intdd_init(rtdb,2,nmo) - | 2 - 485 | else - 486 | call intdd_init(rtdb,1,ao_bas_han) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -dft_gradients_so.F:526:33: - - 524 | call intd_init(rtdb,2,nmo) - | 2 - 525 | else - 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) dft_scf_so.F:1288:48: 1253 | call int_1e_ga(ao_bas_han, ao_bas_han, g_fock, 'kinetic', oskel) @@ -62549,6 +62561,30 @@ 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) +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)). +movecs_anal_so.F:464:49: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 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) (scalar and rank-1) +movecs_anal_so.F:464:56: + + 462 | call ga_dgemm('n','n',nbf,nmo,nbf,1.0d0,g_tmp1,g_vecs, + | 2 + 463 | $ 0.0d0,g_tmp2) + 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) vectors_so.F:164:43: 164 | call ga_brdcst(Msg_Vec_EVal+MSGDBL, evals, mdtob(nbf), 0) @@ -62632,18 +62668,6 @@ 2ndDerivB97.c:499:10: warning: variable 'Gec_a0' set but not used [-Wunused-but-set-variable] 499 | double Gec_a0=0.0,Gec_b0=0.0; | ^~~~~~ -2ndDerivB97.c:592:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:500:10: note: 'Gec_a0_ra' was declared here - 500 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ -2ndDerivB97.c:593:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] - 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here - 501 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ xc_util.F:368:55: 363 | xc_getxcfac=rtdb_get(rtdb, 'dft:xfac', mt_dbl, numfunc, @@ -62660,6 +62684,18 @@ 463 | if (.not.rtdb_put(rtdb,'dft:cam_omega',mt_dbl,1,cam_omega)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +2ndDerivB97.c:592:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 592 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +2ndDerivB97.c:500:10: note: 'Gec_a0_ra' was declared here + 500 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +2ndDerivB97.c:593:13: warning: 'Gec_b0_rb' may be used uninitialized [-Wmaybe-uninitialized] + 593 | Gec_ab_rb = Gec_ab_rb - Gec_b0_rb; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +2ndDerivB97.c:501:10: note: 'Gec_b0_rb' was declared here + 501 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ Compiling xc_eval_basis.F... Compiling a_dist.F... Compiling eumac.F... @@ -62684,23 +62720,19 @@ Compiling xc_vwn_1_rpa.F... Compiling xc_vwn_2.F... Compiling xc_vwn_3.F... +xc_eval_basis.F:2530:20: + + 1031 | call ycopy(nq, drad, 1, chi, 1) + | 2 +...... + 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_vwn_4.F... Compiling xc_vwn_5.F... Compiling xc_eval_fnl.F... 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... -Compiling xc_gill96.F... -Compiling xc_xmpw91.F... -Compiling xc_xpkzb99.F... -Compiling xc_cpkzb99.F... xc_eval_fnl.F:2046:29: 2046 | & 0d0, .false., 0d0, @@ -62711,25 +62743,52 @@ 2046 | & 0d0, .false., 0d0, | 1 Warning: Rank mismatch in argument 'lmat' at (1) (rank-1 and scalar) -xc_eval_basis.F:2530:20: +Compiling xc_hcth.F... +Compiling xc_xpbe96.F... +Compiling xc_xpw91.F... +Compiling xc_tarad.F... +xc_pbe96.F:1424:72: - 1031 | call ycopy(nq, drad, 1, chi, 1) - | 2 -...... - 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_cMpbe96.F... -Compiling xc_xtpss03.F... -Compiling xc_ctpss03.F... -Compiling xc_oep.F... -Compiling xc_sic_pert.F... -Compiling xc_sic.F... -Compiling localize_sic.F... -Compiling xc_optx.F... -Compiling xc_optc.F... -Compiling xc_atomblock.F... -Compiling xc_replicated.F... + 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + | ^ +Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:30:26: + + 30 | double precision fac, facl + | ^ +note: 'fac' was declared here +xc_pbe96.F:934:13: + + 934 | if (id_cpbe.eq.3) then + | ^ +Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:24:31: + + 24 | integer ipol, nq, id_cpbe + | ^ +note: 'id_cpbe' was declared here +xc_pbe96.F:374:36: + + 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then + | ^ +Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:18: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'lfac' was declared here +xc_pbe96.F:1423:13: + + 1423 | if (nlfac) then + | ^ +Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:28:25: + + 28 | logical lfac, nlfac, lfacl, nlfacl + | ^ +note: 'nlfac' was declared here +Compiling xc_murakn.F... +Compiling xc_mitani.F... xc_pbe96.F:1424:72: 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac @@ -62770,6 +62829,23 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +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... +Compiling xc_xtpss03.F... +Compiling xc_ctpss03.F... +Compiling xc_oep.F... +Compiling xc_sic_pert.F... +Compiling xc_sic.F... +Compiling localize_sic.F... +Compiling xc_optx.F... +Compiling xc_optc.F... +Compiling xc_atomblock.F... +Compiling xc_replicated.F... Compiling xc_ft97.F... Compiling xc_lb94.F... Compiling xc_cs00.F... @@ -62780,11 +62856,9 @@ Compiling xc_cm05.F... Compiling xc_xpw6.F... Compiling xc_xvs98.F... -Compiling xc_cvs98.F... -Compiling xc_xm06.F... -xc_pbe96.F:1424:72: +xc_pbe96.F:1420:72: - 1424 | Ec = Ec+(H0*rhoval)*qwght(n)*fac + 1420 | Ec = Ec+nepsc*qwght(n)*fac | ^ Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] xc_pbe96.F:30:26: @@ -62822,9 +62896,104 @@ 28 | logical lfac, nlfac, lfacl, nlfacl | ^ note: 'nlfac' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:51: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumda' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:107:40: + + 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA + | ^ +note: 'dfatnumdt' was declared here +xc_pbe96.F:1085:72: + + 1085 | fAtden3 = fAtden2*fAtden + | ^ +Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:124:30: + + 124 | double precision fAtden2 + | ^ +note: 'fatden2' was declared here +xc_pbe96.F:1169:72: + + 1169 | D + d3fAtnumdt2dA/fAtden + | ^ +Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:34: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdt2' was declared here +xc_pbe96.F:1181:72: + + 1181 | B (fAtden4) + | ^ +Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] +xc_pbe96.F:137:48: + + 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 + | ^ +note: 'd2fatnumdtda' was declared here +Compiling xc_cvs98.F... +Compiling xc_xm06.F... Compiling xc_cm06.F... Compiling xc_spbe96.F... Compiling xc_kt1.F... +Compiling xc_ssbD_1.F... +Compiling xc_s12x.F... +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:36: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss1' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:42: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss2' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:48: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss3' was declared here +xc_cm05.F:350:72: + + 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) + | ^ +Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] +xc_cm05.F:275:54: + + 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css + | ^ +note: 'sss4' was declared here +Compiling xc_cams12x.F... xc_xm05.F:258:72: 258 | & + at8*W8 + at9*W9 + at10*W10 + at11*W11) @@ -62935,54 +63104,6 @@ 53 | double precision at1, at2, at3, at4, at5, at6, at7, at8, at9 | ^ note: 'at9' was declared here -Compiling xc_ssbD_1.F... -Compiling xc_s12x.F... -Compiling xc_cams12x.F... -Compiling xc_camb88.F... -Compiling xc_att_xc.F... -Compiling xc_camxpbe96.F... -Compiling xc_camxlsd.F... -Compiling xc_xwpbe.F... -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss1' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:36: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss1' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss2' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:42: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss2' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss3' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:48: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss3' was declared here -xc_cm05.F:350:72: - - 350 | dWdU=sss1+U*(F2*sss2+U*(F3*sss3+U*F4*sss4)) - | ^ -Warning: 'sss4' may be used uninitialized [-Wmaybe-uninitialized] -xc_cm05.F:275:54: - - 275 | double precision ss, sss0,sss1, sss2, sss3, sss4, Css - | ^ -note: 'sss4' was declared here xc_cm05.F:220:72: 220 | W = sopp0+U*(sopp1+U*(sopp2+U*(sopp3+U*sopp4))) @@ -63023,102 +63144,127 @@ 82 | double precision sop, sopp0, sopp1,sopp2, sopp3, sopp4 | ^ note: 'sopp4' was declared here +Compiling xc_camb88.F... +Compiling xc_att_xc.F... +Compiling xc_camxpbe96.F... +Compiling xc_camxlsd.F... +Compiling xc_xwpbe.F... Compiling hse08fx.F... -xc_pbe96.F:1420:72: +Compiling xc_xsogga.F... +Compiling xc_xmvs15.F... +Compiling xc_xm11.F... +Compiling xc_xmn12.F... +Compiling xc_xmn15.F... +xc_xsogga.F:278:72: - 1420 | Ec = Ec+nepsc*qwght(n)*fac + 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 | ^ -Warning: 'fac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:30:26: +Warning: 'cxa0' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:27: - 30 | double precision fac, facl - | ^ -note: 'fac' was declared here -xc_pbe96.F:934:13: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa0' was declared here +xc_xsogga.F:287:72: - 934 | if (id_cpbe.eq.3) then - | ^ -Warning: 'id_cpbe' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:24:31: + 287 | dfa1dy = CxA1 *mu*dFfracdPON + | ^ +Warning: 'cxa1' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:32: - 24 | integer ipol, nq, id_cpbe - | ^ -note: 'id_cpbe' was declared here -xc_pbe96.F:374:36: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa1' was declared here +xc_xsogga.F:266:72: - 374 | if (abs(cfac(6)).gt.EPS.or.lfac) then - | ^ -Warning: 'lfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:18: + 266 | fa2 = CxA2 *Ffrac**F2 + | ^ +Warning: 'cxa2' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:37: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'lfac' was declared here -xc_pbe96.F:1423:13: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa2' was declared here +xc_xsogga.F:267:72: - 1423 | if (nlfac) then - | ^ -Warning: 'nlfac' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:28:25: + 267 | fa3 = CxA3 *Ffrac**F3 + | ^ +Warning: 'cxa3' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:42: - 28 | logical lfac, nlfac, lfacl, nlfacl - | ^ -note: 'nlfac' was declared here -xc_pbe96.F:1169:72: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa3' was declared here +xc_xsogga.F:268:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 268 | fa4 = CxA4 *Ffrac**F4 | ^ -Warning: 'dfatnumda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:51: +Warning: 'cxa4' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:47: - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumda' was declared here -xc_pbe96.F:1169:72: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa4' was declared here +xc_xsogga.F:269:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 269 | fa5 = CxA5 *Ffrac**F5 | ^ -Warning: 'dfatnumdt' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:107:40: +Warning: 'cxa5' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:56:52: - 107 | double precision fAtnum, dfAtnumdt, dfAtnumdA - | ^ -note: 'dfatnumdt' was declared here -xc_pbe96.F:1085:72: + 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 + | ^ +note: 'cxa5' was declared here +xc_xsogga.F:302:72: - 1085 | fAtden3 = fAtden2*fAtden + 302 | dfb1dy = CxB1 *mu*dFexpdPON | ^ -Warning: 'fatden2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:124:30: +Warning: 'cxb1' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:57:32: - 124 | double precision fAtden2 - | ^ -note: 'fatden2' was declared here -xc_pbe96.F:1169:72: + 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 + | ^ +note: 'cxb1' was declared here +xc_xsogga.F:272:72: - 1169 | D + d3fAtnumdt2dA/fAtden + 272 | fb2 = CxB2 *Fexp**F2 | ^ -Warning: 'd2fatnumdt2' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:34: +Warning: 'cxb2' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:57:37: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdt2' was declared here -xc_pbe96.F:1181:72: + 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 + | ^ +note: 'cxb2' was declared here +xc_xsogga.F:273:72: - 1181 | B (fAtden4) + 273 | fb3 = CxB3 *Fexp**F3 | ^ -Warning: 'd2fatnumdtda' may be used uninitialized [-Wmaybe-uninitialized] -xc_pbe96.F:137:48: +Warning: 'cxb3' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:57:42: - 137 | double precision d2fAtnumdt2, d2fAtnumdtdA, d2fAtnumdA2 - | ^ -note: 'd2fatnumdtda' was declared here -Compiling xc_xsogga.F... -Compiling xc_xmvs15.F... -Compiling xc_xm11.F... -Compiling xc_xmn12.F... -Compiling xc_xmn15.F... + 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 + | ^ +note: 'cxb3' was declared here +xc_xsogga.F:274:72: + + 274 | fb4 = CxB4 *Fexp**F4 + | ^ +Warning: 'cxb4' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:57:47: + + 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 + | ^ +note: 'cxb4' was declared here +xc_xsogga.F:275:72: + + 275 | fb5 = CxB5 *Fexp**F5 + | ^ +Warning: 'cxb5' may be used uninitialized [-Wmaybe-uninitialized] +xc_xsogga.F:57:52: + + 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 + | ^ +note: 'cxb5' was declared here Compiling xc_csogga.F... Compiling xc_cm11.F... Compiling steric_energy.F... @@ -63128,15 +63274,98 @@ Compiling xc_xdm.F... Compiling ts_eval_fnl.F... Compiling ts_tf.F... +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:190:72: + + 190 | fa2 = CcA(2) *Ffrac**F2 + | ^ +Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[2]' was declared here +xc_csogga.F:191:72: + + 191 | fa3 = CcA(3) *Ffrac**F3 + | ^ +Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[3]' was declared here +xc_csogga.F:192:72: + + 192 | fa4 = CcA(4) *Ffrac**F4 + | ^ +Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[4]' was declared here +xc_csogga.F:193:72: + + 193 | fa5 = CcA(5) *Ffrac**F5 + | ^ +Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:31: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'cca[5]' was declared here +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:196:72: + + 196 | fb2 = CcB(2) *Fexp**F2 + | ^ +Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[2]' was declared here +xc_csogga.F:197:72: + + 197 | fb3 = CcB(3) *Fexp**F3 + | ^ +Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[3]' was declared here +xc_csogga.F:198:72: + + 198 | fb4 = CcB(4) *Fexp**F4 + | ^ +Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[4]' was declared here +xc_csogga.F:199:72: + + 199 | fb5 = CcB(5) *Fexp**F5 + | ^ +Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] +xc_csogga.F:65:40: + + 65 | double precision CcA(0:5),CcB(0:5) + | ^ +note: 'ccb[5]' was declared here Compiling ts_vw.F... Compiling xc_xn12.F... -Compiling xc_xscan.F... -Compiling xc_cscan.F... -Compiling xc_xscanl.F... -Compiling xc_cscanl.F... -Compiling ts_pc.F... -Compiling xc_xncap.F... -Compiling xc_xr2scan.F... xc_xn12.F:264:72: 264 | $ CC30*FV**3+CC31*FV**3*U+CC32*FV**3*U**2+CC33*FV**3*U**3 @@ -63297,206 +63526,84 @@ 211 | CC33 = -2.41834D+00 | ^ note: 'cc33' was declared here -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'cca[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:190:72: - - 190 | fa2 = CcA(2) *Ffrac**F2 - | ^ -Warning: 'cca[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[2]' was declared here -xc_csogga.F:191:72: - - 191 | fa3 = CcA(3) *Ffrac**F3 - | ^ -Warning: 'cca[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[3]' was declared here -xc_csogga.F:192:72: - - 192 | fa4 = CcA(4) *Ffrac**F4 - | ^ -Warning: 'cca[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[4]' was declared here -xc_csogga.F:193:72: - - 193 | fa5 = CcA(5) *Ffrac**F5 - | ^ -Warning: 'cca[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:31: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'cca[5]' was declared here -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -Warning: 'ccb[1]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:196:72: - - 196 | fb2 = CcB(2) *Fexp**F2 - | ^ -Warning: 'ccb[2]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[2]' was declared here -xc_csogga.F:197:72: - - 197 | fb3 = CcB(3) *Fexp**F3 - | ^ -Warning: 'ccb[3]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[3]' was declared here -xc_csogga.F:198:72: - - 198 | fb4 = CcB(4) *Fexp**F4 - | ^ -Warning: 'ccb[4]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[4]' was declared here -xc_csogga.F:199:72: - - 199 | fb5 = CcB(5) *Fexp**F5 - | ^ -Warning: 'ccb[5]' may be used uninitialized [-Wmaybe-uninitialized] -xc_csogga.F:65:40: - - 65 | double precision CcA(0:5),CcB(0:5) - | ^ -note: 'ccb[5]' was declared here -xc_xsogga.F:278:72: - - 278 | $ fb0+fb1+fb2+fb3+fb4+fb5 - | ^ -Warning: 'cxa0' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:27: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa0' was declared here -xc_xsogga.F:287:72: - - 287 | dfa1dy = CxA1 *mu*dFfracdPON - | ^ -Warning: 'cxa1' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:32: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa1' was declared here -xc_xsogga.F:266:72: - - 266 | fa2 = CxA2 *Ffrac**F2 - | ^ -Warning: 'cxa2' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:37: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa2' was declared here -xc_xsogga.F:267:72: - - 267 | fa3 = CxA3 *Ffrac**F3 - | ^ -Warning: 'cxa3' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:42: - - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa3' was declared here -xc_xsogga.F:268:72: - - 268 | fa4 = CxA4 *Ffrac**F4 - | ^ -Warning: 'cxa4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:47: +Compiling xc_xscan.F... +Compiling xc_cscan.F... +Compiling xc_xscanl.F... +Compiling xc_cscanl.F... +Compiling ts_pc.F... +Compiling xc_xncap.F... +xc_xdm.F:29:56: - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa4' was declared here -xc_xsogga.F:269:72: + 25 | & lxdm)) lxdm = 0 + | 2 +...... + 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_xr2scan.F... +Compiling xc_xr2scanl.F... +Compiling xc_cr2scan.F... +Compiling xc_cr2scanl.F... +xc_cscan.F:341:72: - 269 | fa5 = CxA5 *Ffrac**F5 + 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) | ^ -Warning: 'cxa5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:56:52: +Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:26: - 56 | double precision CxA0,CxA1,CxA2,CxA3,CxA4,CxA5 - | ^ -note: 'cxa5' was declared here -xc_xsogga.F:302:72: + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'fca' was declared here +xc_cscan.F:346:72: - 302 | dfb1dy = CxB1 *mu*dFexpdPON + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) | ^ -Warning: 'cxb1' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:32: +Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:115:33: - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^ -note: 'cxb1' was declared here -xc_xsogga.F:272:72: + 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn + | ^ +note: 'dfcada' was declared here +xc_cscan.F:323:72: - 272 | fb2 = CxB2 *Fexp**F2 + 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) | ^ -Warning: 'cxb2' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:37: +Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:28: - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^ -note: 'cxb2' was declared here -xc_xsogga.F:273:72: + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'alpha' was declared here +xc_cscan.F:338:72: - 273 | fb3 = CxB3 *Fexp**F3 + 338 | dfcadg = dfcada*dalphadg | ^ -Warning: 'cxb3' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:42: +Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:58: - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^ -note: 'cxb3' was declared here -xc_xsogga.F:274:72: + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadg' was declared here +xc_cscan.F:330:72: - 274 | fb4 = CxB4 *Fexp**F4 + 330 | dfcadn = dfcada*dalphadn | ^ -Warning: 'cxb4' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:47: +Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:49: - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^ -note: 'cxb4' was declared here -xc_xsogga.F:275:72: + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadn' was declared here +xc_cscan.F:346:72: - 275 | fb5 = CxB5 *Fexp**F5 + 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) | ^ -Warning: 'cxb5' may be used uninitialized [-Wmaybe-uninitialized] -xc_xsogga.F:57:52: +Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] +xc_cscan.F:113:67: - 57 | double precision CxB0,CxB1,CxB2,CxB3,CxB4,CxB5 - | ^ -note: 'cxb5' was declared here + 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt + | ^ +note: 'dalphadt' was declared here xc_xscan.F:334:72: 334 | dFxda = G*(dHda + dFada*(rH0 - H) - Fa*dHda) @@ -63657,74 +63764,7 @@ 159 | double precision dadp,dadg,dadt,dadr | ^ note: 'dadt' was declared here -xc_cscan.F:341:72: - - 341 | & fca*(dEc0dg-dEc1dg) + dfcadg*(Ec0-Ec1)) - | ^ -Warning: 'fca' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:26: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'fca' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dfcada' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:115:33: - - 115 | double precision fca,dfcada,dfcadg,dfcadzeta,dfcadn - | ^ -note: 'dfcada' was declared here -xc_cscan.F:323:72: - - 323 | dalphadn = 5d0/3d0*(p/ds-alpha)*tueg/((tueg+1d-4*ds)*ntot) - | ^ -Warning: 'alpha' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:28: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'alpha' was declared here -xc_cscan.F:338:72: - - 338 | dfcadg = dfcada*dalphadg - | ^ -Warning: 'dalphadg' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:58: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadg' was declared here -xc_cscan.F:330:72: - - 330 | dfcadn = dfcada*dalphadn - | ^ -Warning: 'dalphadn' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:49: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadn' was declared here -xc_cscan.F:346:72: - - 346 | & ntot*dfcada*dalphadt*(Ec0-Ec1) - | ^ -Warning: 'dalphadt' may be used uninitialized [-Wmaybe-uninitialized] -xc_cscan.F:113:67: - - 113 | double precision alpha,dalphadzeta,dalphadn,dalphadg,dalphadt - | ^ -note: 'dalphadt' was declared here -xc_xdm.F:29:56: - - 25 | & lxdm)) lxdm = 0 - | 2 -...... - 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_hcth_extra.F... xc_cscanl.F:359:72: 359 | & dfcadt*(Ec0-Ec1)*dtdgb) @@ -63755,10 +63795,6 @@ 112 | double precision dtdna, dtdnb, dtdga, dtdgb, dtdla, dtdlb, dtuegdn | ^ note: 'dtdnb' was declared here -Compiling xc_xr2scanl.F... -Compiling xc_cr2scanl.F... -Compiling xc_cr2scan.F... -Compiling xc_hcth_extra.F... Compiling xc_rhogen_adft.F... Compiling xc_tabcd_adft.F... Compiling xc_vdw_main.F... @@ -63909,13 +63945,6 @@ 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... -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_update_rtdb.F:33:66: 27 | if (.not. rtdb_put(rtdb, 'dft:nagrid', mt_int, 1, nagrid)) @@ -63932,14 +63961,6 @@ 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_init.F:83:22: - - 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) - | 2 -...... - 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)). grid_setrad.F:121:58: 46 | & tol_reset)) tol_reset = .true. @@ -63948,6 +63969,29 @@ 121 | if (.not. rtdb_get(rtdb,'dft:braggmult', mt_dbl, 1, braggmult)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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_invariant.F:235:19: + + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +...... + 235 | call ycopy(9,qrot,1,qin,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +grid_invariant.F:107:22: + + 107 | call ycopy(9,qrot,1,c,1) + | 1 +...... + 151 | call ycopy(9,0d0,0,qrot, 1) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/grid' grid_acc_def.F:336:57: 317 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) @@ -63964,22 +64008,14 @@ 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)). -grid_invariant.F:235:19: +grid_init.F:83:22: - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 + 30 | if (.not. rtdb_get(rtdb, 'dft:mxnrad', mt_int, 1, mxnrad)) + | 2 ...... - 235 | call ycopy(9,qrot,1,qin,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -grid_invariant.F:107:22: - - 107 | call ycopy(9,qrot,1,c,1) + 83 | $ MT_LOG, 1, dosympts)) dosympts=oskel | 1 -...... - 151 | call ycopy(9,0d0,0,qrot, 1) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). grid_rtrunc.F:110:36: 108 | call ga_dgop(msg_igop_tru3,range_max,1,'max') @@ -64014,8 +64050,8 @@ Compiling grid_quadvw1.F... Compiling grid_bucket.F... Compiling grid_utils.F... -Compiling grid_sympts.F... Compiling grid_qpts.F... +Compiling grid_sympts.F... Compiling grid_quadv0.F... Compiling grid_quadv0a.F... Compiling grid_quadv0b.F... @@ -64030,6 +64066,16 @@ 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)). +grid_sswold.F:91:72: + + 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 + | ^ +Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] +grid_sswold.F:36:26: + + 36 | double precision ass,distnc,distnn,wsum + | ^ +note: 'ass' was declared here grid_quadv0b.F:302:11: 289 | & iniz, docset, bas_cent_info, bas_cset_info) @@ -64094,16 +64140,6 @@ 830 | & .false.,0d0,0d0,0d0) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -grid_sswold.F:91:72: - - 91 | radwgh=(1.d0-ass)*sqrt(distnn)*0.5d0 - | ^ -Warning: 'ass' may be used uninitialized [-Wmaybe-uninitialized] -grid_sswold.F:36:26: - - 36 | double precision ass,distnc,distnn,wsum - | ^ -note: 'ass' was declared here grid_quadv0.F:463:72: 463 | & dbl_mb(irdens_atom), nbf_xc_mxnbf_ce) @@ -64266,22 +64302,6 @@ 162 | & call errquit('dft_gridv0a: get multipliers failed', 0) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) -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)). dftg_gridv0.F:195:9: 177 | if (.not. rtdb_get(rtdb, 'dft:grad_nq', mt_int, 1, nqstep)) @@ -64300,6 +64320,22 @@ 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)) @@ -64408,18 +64444,6 @@ Compiling tddft_fold.F... 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... -Compiling tddft_lanczos_tda.F... -Compiling tddft_dipole.F... -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_input.F:105:53: 99 | if (.not.rtdb_put(rtdb,'tddft:tda',mt_log,1,tda)) @@ -64436,6 +64460,14 @@ 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_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_iguess.F:172:64: 168 | status = rtdb_get(rtdb,'tddft:lsimpleso',mt_log,1,lsimpleso) @@ -64444,22 +64476,6 @@ 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)) - | 2 -...... - 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -tddft_energy.F:308:56: - - 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) - | 2 -...... - 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_init.F:151:55: 139 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -64532,30 +64548,66 @@ 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_restart.F:94:42: +tddft_energy.F:163:54: - 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) - | 2 + 135 | if (.not. rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft)) + | 2 ...... - 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) -tddft_lanczos_tda.F:144:10: - - 142 | 1 xc_active_save)) xc_active_save=.false. - | 2 - 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, - 144 | 1 calc_type_save)) calc_type_save=0 - | 1 + 163 | if (.not.rtdb_get(rtdb,'tddft:ipolar',mt_int,1,ipolar)) + | 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_energy.F:308:56: - 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) - | 2 + 210 | if (.not. rtdb_put(rtdb,'cosmo_phase',mt_int,1,cosmo_phase)) + | 2 ...... - 148 | if (.not.rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,2)) - | 1 + 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_civecs_phase.F... +Compiling tddft_oscstr.F... +Compiling tddft_checkpoint.F... +Compiling tddft_restart.F... +Compiling tddft_simpleso.F... +Compiling tddft_s2.F... +Compiling tddft_lanczos.F... +Compiling tddft_lanczos_tda.F... +Compiling tddft_dipole.F... +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_analysis.F:241:46: + + 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) + | 2 +...... + 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +tddft_analysis.F:1756:53: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1775:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +tddft_analysis.F:1783:40: + + 1439 | + 1,osc_str)) then + | 2 +...... + 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) tddft_basis.F:105:29: 61 | call int_init(rtdb, 1, cd_bas_han) @@ -64564,6 +64616,14 @@ 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_restart.F:94:42: + + 75 | call ga_brdcst(Msg_Vec_NBF+MSGINT, ios, inntsize, 0) + | 2 +...... + 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) tddft_prod_v.F:161:51: 159 | if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut)) @@ -64572,7 +64632,7 @@ 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_lanczos.F:144:10: +tddft_lanczos_tda.F:144:10: 142 | 1 xc_active_save)) xc_active_save=.false. | 2 @@ -64580,7 +64640,7 @@ 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 @@ -64588,46 +64648,22 @@ 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)). -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_analysis.F:241:46: +tddft_lanczos.F:144:10: - 216 | if (.not.rtdb_get(rtdb,'tddft:do_s2',mt_log,1,do_s2)) - | 2 -...... - 241 | $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) - | 1 + 142 | 1 xc_active_save)) xc_active_save=.false. + | 2 + 143 | if (.not.rtdb_get(rtdb,'fock_xc:calc_type',mt_int,1, + 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_analysis.F:1756:53: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1756 | if (.not.rtdb_put(rtdb,'tddft:energy',mt_dbl,1,energy)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1775:40: - - 1439 | + 1,osc_str)) then - | 2 -...... - 1775 | $ 'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -tddft_analysis.F:1783:40: +tddft_lanczos.F:148:60: - 1439 | + 1,osc_str)) then - | 2 + 145 | if (.not.rtdb_put(rtdb,'bgj:xc_active',mt_log,1,.true.)) + | 2 ...... - 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) + 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_fock_fit.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/lr_tddft' @@ -64659,28 +64695,6 @@ 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... -Compiling tddft_grad_solve_product.F... -Compiling tddft_grad_solve_precond.F... -Compiling tddft_grad_compute_p.F... -Compiling tddft_grad_g.F... -Compiling tddft_grad_compute_w.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... -Compiling tddft_grad_anti_symmetrize.F... -Compiling tddft_grad_gxc.F... -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_input.F:45:19: 37 | & iroot)) call errquit(pname//'failed to write iroot',0,RTDB_ERR) @@ -64713,14 +64727,11 @@ 486 | if(rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -tddft_grad_compute_r.F:644:60: - - 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 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.F... +Compiling tddft_grad_epsilon.F... +Compiling tddft_grad_solve_product.F... +Compiling tddft_grad_solve_precond.F... +Compiling tddft_grad_compute_p.F... tddft_grad_init.F:179:56: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -64729,14 +64740,6 @@ 179 | if (.not.rtdb_get(rtdb,'dft:lxfac',mt_log,numfunc,lxfac)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -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) tddft_grad_init.F:201:53: 175 | if (.not.rtdb_get(rtdb,'dft:xfac',mt_dbl,numfunc,xfac)) @@ -64753,6 +64756,54 @@ 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_w.F... +tddft_grad_compute_r.F:644:60: + + 182 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 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_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... +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_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... +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_compute_w.F:565:60: + + 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) + | 2 +...... + 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_dxcdmat.F... +Compiling tddft_grad_dfxc.F... +Compiling tddft_grad_quadv0b.F... +Compiling tddft_grad_dvxc.F... tddft_grad_compute_g.F:823:42: 621 | call tddft_grad_print_array(ipol,1,g_d,dble(ipol)) @@ -64777,17 +64828,7 @@ 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) -tddft_grad_compute_w.F:565:60: - - 473 | if (.not.rtdb_put(rtdb,'fock_xc:triplet',mt_log,1,.false.)) - | 2 -...... - 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_util_print.F... -Compiling tddft_grad_solve_load_x.F... -Compiling tddft_grad_solve_save_x.F... +Compiling tddft_grad_mpole.F... tddft_grad_solve_load_x.F:121:28: 106 | call ga_brdcst(1001,x_exists,ma_sizeof(MT_LOG,1,MT_BYTE),0) @@ -64796,11 +64837,6 @@ 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_dxcdmat.F... -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' 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 tddft_gradient.o tddft_grad_init.o tddft_grad_input.o tddft_grad_finalize.o tddft_grad_print_info.o tddft_grad_ints.o tddft_grad_print_header.o tddft_grad_e.o tddft_grad_root_e.o tddft_grad_mo.o tddft_grad_xy.o tddft_grad_load_mo.o tddft_grad_load_xy.o tddft_grad_tp.o tddft_grad_compute_t.o tddft_grad_r.o tddft_grad_compute_r.o tddft_grad_trans_mo2ao.o tddft_grad_trans_ao2mo.o tddft_grad_mat_to_vec.o tddft_grad_solve.o tddft_grad_epsilon.o tddft_grad_solve_product.o tddft_grad_solve_precond.o tddft_grad_compute_p.o tddft_grad_compute_w.o tddft_grad_g.o tddft_grad_compute_dao.o tddft_grad_get_dens.o tddft_grad_compute_g.o tddft_grad_grad_1e.o tddft_grad_grad_2e.o tddft_grad_make_2pdm.o tddft_grad_print_result.o tddft_grad_print_array.o tddft_grad_compute_energy.o tddft_grad_anti_symmetrize.o tddft_grad_gxc.o tddft_grad_irreg_acc.o tddft_grad_fxc_l.o tddft_grad_fix_exc.o tddft_grad_irreg_acc.o tddft_grad_store_gradient.o tddft_grad_util_print.o tddft_grad_solve_load_x.o tddft_grad_solve_save_x.o tddft_grad_dxcdmat.o tddft_grad_dfxc.o tddft_grad_quadv0b.o tddft_grad_dvxc.o tddft_grad_mpole.o @@ -64832,15 +64868,6 @@ Compiling calc_zora_EPR.F... Compiling dft_zora_Hyperfine.F... Compiling zora_getv_HFine.F... -Compiling calc_zora_HFine.F... -Compiling zora_getv_sf.F... -Compiling zora_getv_so.F... -Compiling calc_EFG.F... -Compiling calc_zora_sf.F... -Compiling calc_zora_so.F... -Compiling calc_zora_facs.F... -Compiling get_ints_zora.F... -Compiling zora_recalc.F... dft_zora_rhos_so.F:746:15: 738 | if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) @@ -64857,79 +64884,104 @@ 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) -zora_getv_so.F:282:72: +Compiling calc_zora_HFine.F... +Compiling zora_getv_sf.F... +Compiling zora_getv_so.F... +Compiling calc_EFG.F... +Compiling calc_zora_sf.F... +dft_zora_utils_so.F:284:29: - 282 | g_dens(1)=g_dens0(1) + 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 + | 2 +...... + 281 | & mt_log,1,skip_csAOev)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +Compiling calc_zora_so.F... +Compiling calc_zora_facs.F... +dft_zora_EPR.F:47:32: + + 47 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_utils.F:213:72: + + 213 | scale_MO=scf_dbl + | ^ +Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_utils.F:44:50: + + 44 | double precision eval_scal,ener_scal,scf_dbl + | ^ +note: 'scf_dbl' was declared here +zora_getv_sf.F:293:72: + + 293 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_so.F:283:72: +zora_getv_sf.F:294:72: - 283 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) | ^ Warning: 'g_dens0[1]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_so.F:62:37: +zora_getv_sf.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -zora_getv_sf.F:293:72: +Compiling get_ints_zora.F... +zora_getv_so.F:282:72: - 293 | g_dens(1)=g_dens0(1) + 282 | g_dens(1)=g_dens0(1) | ^ Warning: 'g_dens0[0]' may be used uninitialized [-Wmaybe-uninitialized] -zora_getv_sf.F:62:37: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[0]' was declared here -zora_getv_sf.F:294:72: +zora_getv_so.F:283:72: - 294 | if(ipol.eq.2) g_dens(2)=g_dens0(2) + 283 | 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: +zora_getv_so.F:62:37: 62 | integer g_densrep(2),g_dens0(2),dorep_glob | ^ note: 'g_dens0[1]' was declared here -dft_zora_EPR.F:47:32: +Compiling zora_recalc.F... +dft_zora_NMR.F:1086:37: - 47 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 424 | status=rtdb_get(rtdb,'prop:gshiftfile',mt_int,1,gshiftfile) ! for NLMO analysis + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -dft_zora_utils.F:281:32: - - 67 | status=rtdb_get(rtdb,'prop:efgfile',mt_int,1,efgfile) ! for NLMO analysis - | 2 ...... - 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) -dft_zora_utils.F:213:72: - - 213 | scale_MO=scf_dbl - | ^ -Warning: 'scf_dbl' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_utils.F:44:50: + 1086 | $ giaoatoms,atomnr)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +dft_zora_NMR.F:66:32: - 44 | double precision eval_scal,ener_scal,scf_dbl - | ^ -note: 'scf_dbl' was declared here + 66 | & mt_log,1,do_prntNMRCS)) ! FA + | 1 +...... + 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_rhos.F:560:41: 560 | call ga_put(g_AtNr,1,1,ii,ii,AtNr_dbl,1) @@ -64996,22 +65048,6 @@ 339 | double precision toac(2),coeffpol,toscale | ^ note: 'coeffpol' was declared here -dft_zora_NMR.F:1086:37: - - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -...... - 1086 | $ giaoatoms,atomnr)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -dft_zora_NMR.F:66:32: - - 66 | & mt_log,1,do_prntNMRCS)) ! FA - | 1 -...... - 265 | status=rtdb_get(rtdb,'prop:shldfile',mt_int,1,shldfile) ! for NLMO analysis - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). dft_zora_Hyperfine.F:1515:38: 1504 | $ 1,hfineatoms)) @@ -65028,6 +65064,26 @@ 1504 | $ 1,hfineatoms)) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:453:24: + + 453 | integer ispin,ipol,iorb,porb,nbf + | ^ +note: 'ipol' declared here +dft_zora_rhos.F:487:15: + + 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) + | ^ +Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] +dft_zora_rhos.F:458:18: + + 458 | integer noc1 ! Total # of occupied MOs + | ^ +note: 'noc1' declared here dft_zora_Hyperfine.F:814:72: 814 | & nexc) @@ -65054,26 +65110,6 @@ 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)). -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'ipol' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:453:24: - - 453 | integer ispin,ipol,iorb,porb,nbf - | ^ -note: 'ipol' declared here -dft_zora_rhos.F:487:15: - - 487 | if (.not.ma_alloc_get(mt_dbl,ipol*noc1,'Ci',l_Ci,k_Ci)) - | ^ -Warning: 'noc1' may be used uninitialized [-Wmaybe-uninitialized] -dft_zora_rhos.F:458:18: - - 458 | integer noc1 ! Total # of occupied MOs - | ^ -note: 'noc1' declared here 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 @@ -65132,21 +65168,6 @@ Compiling zmat_compare.F... Compiling elem_compare.F... Compiling calc_array_partitioning.F... -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) pack_buffer2ga.F:138:39: 60 | call ga_put (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -65155,6 +65176,11 @@ 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)). +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) pack_ga2buffer.F:133:39: 57 | call ga_get (g_a, 1, n, i, i, dbl_mb(itmp), n) @@ -65163,6 +65189,16 @@ 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)). +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) dmat_io.F:52:72: 52 | $ call errquit (pname//"n1 must equal n2") @@ -65281,8 +65317,6 @@ Compiling rt_tddft_mocap.F... Compiling rt_tddft_calc_dip_contribs.F... Compiling rt_tddft_spatialcap.F... -Compiling rt_tddft_spatial_potential.F... -Compiling rt_tddft_complex_evals.F... rt_tddft_geom_mask.F:46:72: 46 | $ call errquit (pname//"g_full must be dbl or dcpl",0,0) @@ -65333,6 +65367,8 @@ 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_spatial_potential.F... +Compiling rt_tddft_complex_evals.F... rt_tddft_calc_dip_contribs.F:207:25: 183 | $ (1d0,0d0), params%g_zX, g_zCprime, (0d0,0d0), g_zCao) @@ -65341,14 +65377,6 @@ 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_complex_evals.F:246:29: - - 242 | call ga_brdcst(100001, diff, msglen, 0) - | 2 -...... - 246 | call ga_brdcst(100002, imax, msglen, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). rt_tddft_restart.F:240:29: 237 | call ga_brdcst(100001, it_in, msglen, 0) @@ -65365,6 +65393,44 @@ 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_snapshot.F:205:72: + + 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:276:20: + + 276 | itreference = rt_tddft_find_itreference (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:287:72: + + 287 | $ params%viz_treference, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:314:13: + + 314 | if (rt_tddft_at_snap (params, tt)) then + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:328:72: + + 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_snapshot.F:332:72: + + 332 | $ fname_tail_cube) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) +rt_tddft_calc.F:363:31: + + 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) + | 2 +...... + 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_excite.F:376:47: 376 | val = val * rt_tddft_hann_window (field, tt) @@ -65423,68 +65489,34 @@ 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) -rt_tddft_snapshot.F:205:72: +rt_tddft_project.F:221:72: - 205 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:276:20: - - 276 | itreference = rt_tddft_find_itreference (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:287:72: +rt_tddft_project.F:223:72: - 287 | $ params%viz_treference, fname_tail) + 223 | $ g_zaproj, g_zb, g_zaback, lherm) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:314:13: - - 314 | if (rt_tddft_at_snap (params, tt)) then - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:328:72: +rt_tddft_project.F:368:72: - 328 | call rt_tddft_snapshot_fname (params, it, tt, fname_tail) + 368 | $ g_za, g_movecs_gs, g_zaproj) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_snapshot.F:332:72: +rt_tddft_project.F:370:72: - 332 | $ fname_tail_cube) + 370 | $ g_zaproj, g_movecs_gs, g_zaback) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_calc.F:363:31: - - 171 | call rt_tddft_geom_mask (params, params%g_dip%x, ig, g_dip_maskd) - | 2 -...... - 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_spatial_potential.F:111:22: +rt_tddft_complex_evals.F:246:29: - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 + 242 | call ga_brdcst(100001, diff, msglen, 0) + | 2 ...... - 111 | $ mt_int, 3, nq)) call errquit (pname// - | 1 + 246 | call ga_brdcst(100002, imax, msglen, 0) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -rt_tddft_spatial_potential.F:115:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -rt_tddft_spatial_potential.F:119:22: - - 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// - | 2 -...... - 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) rt_tddft_output.F:427:72: 427 | call rt_tddft_print_val (params, tt, params%Enuc, "Enuc") @@ -65550,26 +65582,30 @@ 650 | $ charge_tot, trim(outstr)) | 1 Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:221:72: - - 221 | call rt_tddft_project (params, "F", g_za, g_zb, g_zaproj, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:223:72: +rt_tddft_spatial_potential.F:111:22: - 223 | $ g_zaproj, g_zb, g_zaback, lherm) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:368:72: + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 111 | $ mt_int, 3, nq)) call errquit (pname// + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_spatial_potential.F:115:22: - 368 | $ g_za, g_movecs_gs, g_zaproj) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) -rt_tddft_project.F:370:72: + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 115 | $ mt_dbl, 3, qmin_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +rt_tddft_spatial_potential.F:119:22: - 370 | $ g_zaproj, g_movecs_gs, g_zaback) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) + 107 | $ mt_dbl, 1, cap_gammamax)) call errquit (pname// + | 2 +...... + 119 | $ mt_dbl, 3, qmax_au)) call errquit (pname// + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/rtutils' 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 rt_tddft_debug.o rt_tddft_header.o rt_tddft_output.o rt_tddft_calc.o rt_tddft_movecs_gs.o rt_tddft_movecs_import.o rt_tddft_moocc.o rt_tddft_atpoint.o rt_tddft_snapshot.o rt_tddft_geom_mask.o rt_tddft_estimate_rem.o rt_tddft_vec_quad.o rt_tddft_excite.o rt_tddft_checkpoint.o rt_tddft_zora_scale.o rt_tddft_project.o rt_tddft_zdens_tot_movecs.o rt_tddft_restart.o rt_tddft_mocap.o rt_tddft_calc_dip_contribs.o rt_tddft_spatialcap.o rt_tddft_spatial_potential.o rt_tddft_complex_evals.o @@ -65588,14 +65624,14 @@ Compiling rt_tddft_input_mocap.F... Compiling rt_tddft_input_spatialcap.F... Compiling rt_tddft_input.F... -rt_tddft_input_put_defaults.F:110:20: +rt_tddft_input_visualization.F:131:59: - 63 | $ mt_log,1,.true.)) - | 2 + 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) + | 2 ...... - 110 | $ mt_dbl,1,tol_zero)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). + 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)) @@ -65604,14 +65640,14 @@ 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: +rt_tddft_input_put_defaults.F:110:20: - 119 | if (.not.rtdb_put(rtdb,'rt_tddft:viz_tstart',mt_dbl,1,tstart)) - | 2 + 63 | $ mt_log,1,.true.)) + | 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)). + 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_spatialcap.F:227:60: 165 | if (.not. rtdb_put (rtdb, trim(tag),mt_dbl,1,rstart)) @@ -65702,6 +65738,19 @@ 38 | $ mt_int, 1, params%nchecks)) call errquit (pname// | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +rt_tddft_init_common.F:79:22: + + 66 | $ mt_dbl, 1, local_d_conv)) then + | 2 +...... + 79 | $ mt_log, 1, dft_converged)) then + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +rt_tddft_init_check_params.F:41:72: + + 41 | call rt_tddft_init_check_fields (params) + | 1 +Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) rt_tddft_init_coulcdfit.F:217:72: 217 | params%iwhat_max = iwhat_max @@ -65732,19 +65781,6 @@ 44 | integer fd | ^ note: 'fd' was declared here -rt_tddft_init_common.F:79:22: - - 66 | $ mt_dbl, 1, local_d_conv)) then - | 2 -...... - 79 | $ mt_log, 1, dft_converged)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -rt_tddft_init_check_params.F:41:72: - - 41 | call rt_tddft_init_check_fields (params) - | 1 -Warning: Type mismatch in argument 'params' at (1); passed TYPE(rt_params_t) to TYPE(rt_params_t) make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwdft/rt_tddft/init' 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 rt_tddft_init_coulcdfit.o rt_tddft_init_zora.o rt_tddft_init_dip_quad_ints.o rt_tddft_init_fock2e.o rt_tddft_init_geoms.o rt_tddft_init_rtdb.o rt_tddft_init_check_params.o rt_tddft_init_overlap_canorg.o rt_tddft_init_common.o rt_tddft_clean.o task_rt_tddft.o @@ -65944,11 +65980,6 @@ Compiling read_x2c_pc_dip.F... Compiling x2c_utils.F... Compiling x2c_scf.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) @@ -65989,6 +66020,11 @@ 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) @@ -66023,17 +66059,14 @@ Compiling put_3cints.F... Compiling get_3cints.F... Compiling rimp2.F... -Compiling dgecop.F... Compiling lnblnk.f... +Compiling dgecop.F... Compiling max_v_diag.F... Compiling rimp2_parm.F... -Compiling pr_corr_map.F... Compiling rimp2_timers.F... +Compiling pr_corr_map.F... Compiling prog_report.F... Compiling xf3ci_mem12.F... -Compiling iamax.f... -Compiling rimp2_e_mem.F... -make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' rimp2_parm.F:31:20: 23 | If ( .NOT. RTDB_Get( RTDB, 'mp2:aotol2e', MT_Dbl, 1, Thresh) ) @@ -66042,14 +66075,6 @@ 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)). -rimp2.F:130:54: - - 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) - | 2 -...... - 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)). rimp2_v_e2.F:164:56: 161 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) @@ -66058,6 +66083,17 @@ 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 iamax.f... +rimp2.F:130:54: + + 126 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) + | 2 +...... + 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 rimp2_e_mem.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/rimp2' rimp2_e_mem.F:124:12: 59 | $ 'RIMP2_E_Mem: Unable to allocate minimal GA', 0, GA_ERR) @@ -66107,6 +66143,22 @@ Compiling stpr_projec.f... Compiling stpr_putbck.f... Compiling stpr_readsq.F... +stpr_face.F:13:61: + + 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) + | 1 +...... + 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +stpr_face.F:454:62: + + 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) + | 2 +...... + 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_stepcor.F... @@ -66124,22 +66176,6 @@ Compiling stpr_filenames.F... Compiling stepper_inp.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/stepper' -stpr_face.F:13:61: - - 13 | if (.not.rtdb_get(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 1 -...... - 484 | if (.not.rtdb_get(rtdb,'stepper:setmass:dbl',MT_DBL,nat,xmass)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -stpr_face.F:454:62: - - 437 | if (.not.rtdb_put(rtdb,'stepper:select',MT_INT,(3*nat),selbuf)) - | 2 -...... - 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)). stpr_walk.F:176:14: 95 | if (.not. rtdb_get(rtdb, 'task:energy', MT_DBL, 1, energy)) @@ -66177,9 +66213,9 @@ Compiling oniom.F... Compiling lbfgs.F... Compiling lbfgs-b.F... +Compiling lbfgs_utils.F... Compiling lbfgs-b_driver.F... Compiling lbfgs_driver.F... -Compiling lbfgs_utils.F... Compiling socket_driver.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' lbfgs_driver.F:86:57: @@ -66313,14 +66349,6 @@ | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling driver_input.F... -driver_input.F:60:60: - - 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) - | 2 -...... - 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). opt_drv.F:3480:23: 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) @@ -66360,6 +66388,14 @@ 3479 | call ga_brdcst(1,ds, ma_sizeof(mt_dbl,nvar,mt_byte),0) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +driver_input.F:60:60: + + 39 | if (.not. rtdb_put(rtdb,'opt:driver',mt_log,1,.true.)) + | 2 +...... + 60 | if (.not. rtdb_put(rtdb,'driver:gmax_tol',mt_dbl,1,gmax_tol)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/driver' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libdriver.lock @@ -66633,22 +66669,6 @@ 133 | if (.not. rtdb_get(rtdb,'dft:noc',mt_int,2,noc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cphf_solve.F:156:11: - - 152 | $ lshift)) lshift=0.0d0 - | 2 -...... - 156 | $ 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_solve.F:198:61: - - 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 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 @@ -66681,6 +66701,22 @@ 238 | 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_solve.F:156:11: + + 152 | $ lshift)) lshift=0.0d0 + | 2 +...... + 156 | $ 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_solve.F:198:61: + + 195 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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_solve3.F:227:11: 129 | if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call @@ -66719,8 +66755,8 @@ Compiling ccsd_mktau_ga.F... Compiling ccden_interm4.F... Compiling aoccsd2.F... -Compiling ccsd_itm_omp.F... Compiling ccsd_itm.F... +Compiling ccsd_itm_omp.F... Compiling ccsd_t2pm.F... Compiling ccsd_pampt2.F... Compiling ccsd_pampt3.F... @@ -66731,34 +66767,6 @@ Compiling ccsd_trpdrv.F... Compiling ccsd_trpdrv_nb.F... Compiling ccsd_trpdrv_omp.F... -Compiling ccsd_trpdrv_omp_mixprec.F... -Compiling moints_trp.F... -Compiling ccsd.F... -Compiling ccsd_aux.F... -Compiling ccsd_get_param.F... -Compiling ccsd_iterdrv2.F... -Compiling ccsd_mktask.F... -Compiling ccsd_mkt2.F... -Compiling ccsd_pdiis.F... -Compiling ccsd_trpmo.F... -Compiling ccsd_rdtrpo.F... -Compiling qstat.F... -Compiling cputime.F... -Compiling rddcom.F... -Compiling ccsd_input.F... -Compiling ccsd_graddrv.F... -Compiling ccsd_zvecs.F... -Compiling ccsd_pzamp.F... -Compiling ccsd_zsig1.F... -Compiling ccsd_zsig2.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)). ccsd_driver.F:357:57: 88 | if (.not. rtdb_get(rtdb, 'scf:nclosed', MT_INT, 1, nocc)) @@ -66775,6 +66783,57 @@ 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_trpdrv_omp_mixprec.F... +aoccsd2.F:319:11: + + 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) + | 2 +...... + 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 moints_trp.F... +Compiling ccsd.F... +Compiling ccsd_aux.F... +Compiling ccsd_get_param.F... +ccsd_t2pm.F:436:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +ccsd_t2pm.F:448:38: + + 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +ccsd_t2pm.F:596:48: + + 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) + | 2 +...... + 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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_iterdrv2.F... +Compiling ccsd_mktask.F... +Compiling ccsd_mkt2.F... +Compiling ccsd_pdiis.F... +Compiling ccsd_trpmo.F... +Compiling ccsd_rdtrpo.F... ccsd_iterdrv2.F:173:60: 111 | if (.not. rtdb_get(rtdb, 'ccsd:usedisk', mt_log, 1, use_disk)) @@ -66791,6 +66850,10 @@ 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 qstat.F... +Compiling cputime.F... +Compiling rddcom.F... +Compiling ccsd_input.F... moints_trp.F:136:72: 136 | $ ('moints: cannot get geometry', 0, GEOM_ERR) @@ -66801,6 +66864,7 @@ 141 | $ call errquit('moints_trp: cannot get basis info',0,BASIS_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) +Compiling ccsd_graddrv.F... moints_trp.F:159:72: 159 | $ call errquit('moints_trp: no memory for syms?',0, MA_ERR) @@ -66926,38 +66990,7 @@ 453 | $ call errquit('moints_trp: pop sym',0, MA_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -ccsd_t2pm.F:436:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 436 | if (eaf_read(sxy_hl,faddr,ival,intsize).ne.0) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -ccsd_t2pm.F:448:38: - - 399 | if (eaf_read(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 448 | if (eaf_read(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -ccsd_t2pm.F:596:48: - - 504 | if (eaf_write(sxy_hl,faddr,icount,intsize*2).ne.0) - | 2 -...... - 596 | if (eaf_write(sxy_hl,faddr,eri1,blocksize).ne.0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -qstat.F:182:34: - - 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') - | 2 -...... - 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 ccsd_zvecs.F... ccsd_input.F:71:57: 63 | if (.not. rtdb_put(rtdb, 'ccsd:maxiter', mt_int, 1, maxit)) @@ -67022,6 +67055,17 @@ 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_pzamp.F... +qstat.F:182:34: + + 179 | call ga_dgop(msg_qstat_3,nrout,1,'min') + | 2 +...... + 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 ccsd_zsig1.F... +Compiling ccsd_zsig2.F... Compiling ccsd_z2pm.F... Compiling ccsd_tzinta.F... Compiling ccsd_tzintb.F... @@ -67029,14 +67073,6 @@ Compiling ccsd_pstat.F... Compiling convert_single_double.F... Compiling ccsd_aosig.F... -aoccsd2.F:319:11: - - 316 | if (.not.rtdb_get(rtdb,'ccsd:use_ccsd_omp',mt_log,1,use_ccsd_omp)) - | 2 -...... - 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)). make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/ccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libccsd.lock @@ -67087,14 +67123,6 @@ 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)). -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_thermo.F:105:72: 105 | S_elec = R_gas*log(dble(multiplicity)) @@ -67115,14 +67143,14 @@ 46 | double precision Temp | ^ note: 'temp' was declared here -vib_zone_input.F:138:26: +vib_input.F:70:51: - 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) - | 2 + 61 | if (.not.rtdb_put(rtdb,'vib:animate',mt_log,1,.true.)) + | 2 ...... - 138 | > dbl_mb(kvs(1)))) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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_istep.F:252:33: 248 | & mt_dbl,1,step_size)) then @@ -67139,6 +67167,14 @@ 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)). +vib_zone_input.F:138:26: + + 130 | if (.not. rtdb_put(rtdb,rtdb_name,mt_int,1,num_kvectors)) + | 2 +...... + 138 | > dbl_mb(kvs(1)))) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). vib_phonon.F:1127:30: 1125 | call yscal(2*nion3*nion3,1.0d6,dmat,1) @@ -67187,8 +67223,8 @@ Compiling mcscf_ohvmo.F... Compiling mcscf_orb.F... Compiling mcscf_prcnd.F... -Compiling mcscf_input.F... Compiling mcscf_debug.F... +Compiling mcscf_input.F... 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: @@ -67199,30 +67235,6 @@ 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_b.F:222:52: - - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -...... - 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_b.F:97:51: - - 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) - | 1 -...... - 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) - | 2 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -mcscf_ci.F:158:59: - - 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) - | 2 -...... - 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) mcscf.F:843:52: 843 | if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) @@ -67239,6 +67251,30 @@ 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)). +mcscf_ci.F:158:59: + + 81 | if (.not.rtdb_get(rtdb,'mcscf:cimaxiter',MT_INT,1,maxiter)) + | 2 +...... + 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) +mcscf_b.F:222:52: + + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +...... + 222 | $ call ga_put(g_dens, aoff, aend, aoff, aend, dm1, nact ) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +mcscf_b.F:97:51: + + 97 | $ call ga_put(g_tmp, aoff, aend, aoff, aend, dm1, nact ) + | 1 +...... + 202 | call ga_put(g_dens, i, i, i, i, 2.d0, 1 ) + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) mcscf_orb.F:112:60: 104 | if (.not. rtdb_get(rtdb,'mcscf:tol2e',MT_DBL,1,tol2e)) then @@ -67384,12 +67420,30 @@ Compiling pre_dihimp.F... Compiling pre_dihsel.F... Compiling pre_dimens.F... +pre_admin.F:178:72: + + 178 | return + | ^ +Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] +pre_admin.F:1:32: + + 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) + | ^ +note: '__result_pre_admin' was declared here +pre_charge.F:190:51: + + 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) + | 2 +...... + 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_disres.F... Compiling pre_dummy.F... Compiling pre_equiv.F... Compiling pre_excl.F... -Compiling pre_fix.F... Compiling pre_ffield.F... +Compiling pre_fix.F... Compiling pre_frgsiz.F... Compiling pre_frgrd.F... Compiling pre_gensgm.F... @@ -67398,51 +67452,35 @@ Compiling pre_hybrid.F... Compiling pre_imp.F... Compiling pre_input.F... +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +Warning: 'tran[0]' is used uninitialized [-Wuninitialized] +pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] +pre_collaps.F:278:72: + + 278 | xs(k,i)=xs(k,i)+root*tran(k) + | ^ +Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] +pre_collaps.F:45:26: + + 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) + | ^ +note: 'tran[2]' was declared here Compiling pre_links.F... Compiling pre_master.F... Compiling pre_merge.F... -Compiling pre_misfit.F... -Compiling pre_mkfrg.F... -Compiling pre_mklist.F... -Compiling pre_mknoe.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_misfit.F... +Compiling pre_mkfrg.F... +Compiling pre_mklist.F... +Compiling pre_mknoe.F... Compiling pre_mkrst.F... -Compiling pre_mkseq.F... -Compiling pre_mksgm.F... -pre_admin.F:178:72: - - 178 | return - | ^ -Warning: '__result_pre_admin' may be used uninitialized [-Wmaybe-uninitialized] -pre_admin.F:1:32: - - 1 | logical function pre_admin(lfncmd,filcmd,lfnout,lfnfrg) - | ^ -note: '__result_pre_admin' was declared here -Compiling pre_mktop.F... -pre_charge.F:190:51: - - 131 | if(.not.rtdb_put(irtdb,'charge',mt_dbl,1,charge)) - | 2 -...... - 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_modify.F... -Compiling pre_namiup.F... -Compiling pre_multip.F... -Compiling pre_natyps.F... -Compiling pre_nonbon.F... -Compiling pre_nucleic.F... -Compiling pre_orient.F... -Compiling pre_params.F... -Compiling pre_parcnv.F... -Compiling pre_paths.F... -Compiling pre_paths2.F... pre_merge.F:88:37: 88 | + (card(17:17).ne.altloc).and.(altloc.ne.'*')) goto 1 @@ -67463,7 +67501,10 @@ 14 | character*1 altloc,chain | ^ note: 'chain[1]{lb: 1 sz: 1}' was declared here -Compiling pre_pdbseq.F... +Compiling pre_mkseq.F... +Compiling pre_mksgm.F... +Compiling pre_mktop.F... +Compiling pre_modify.F... pre_input.F:1239:72: 1239 | if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') @@ -67514,33 +67555,44 @@ 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_multip.F... +Compiling pre_namiup.F... +Compiling pre_natyps.F... +Compiling pre_nucleic.F... +Compiling pre_nonbon.F... +Compiling pre_orient.F... +Compiling pre_params.F... +Compiling pre_parcnv.F... +Compiling pre_paths.F... +Compiling pre_paths2.F... +Compiling pre_pdbseq.F... +pre_ffield.F:264:9: + + 264 | if(icomb.ne.jcomb) then + | ^ +Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] +pre_ffield.F:39:56: + + 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb + | ^ +note: 'jcomb' was declared here Compiling pre_pdbsiz.F... Compiling pre_protein.F... Compiling pre_rdgeom.F... -Compiling pre_rstmod.F... Compiling pre_rdpdb.F... +Compiling pre_rstmod.F... Compiling pre_rdrst.F... Compiling pre_rdseq.F... Compiling pre_rdsgm.F... Compiling pre_removw.F... Compiling pre_rename.F... +Compiling pre_repeat.F... Compiling pre_rot.F... Compiling pre_rotate.F... -Compiling pre_repeat.F... Compiling pre_rstsiz.F... Compiling pre_rtdbin.F... Compiling pre_rtdbsq.F... Compiling pre_select.F... -Compiling pre_seqsiz.F... -Compiling pre_sgmfil.F... -Compiling pre_sgmndx.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_sgmnum.F... -Compiling pre_sgmsiz.F... pre_rtdbin.F:90:57: 82 | if(.not.rtdb_get(irtdb,'md:mdold',mt_int,1,mdold)) mdold=0 @@ -67581,32 +67633,26 @@ 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_seqsiz.F... +Compiling pre_sgmfil.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_sgmndx.F... +Compiling pre_sgmnum.F... +Compiling pre_sgmsiz.F... Compiling pre_short.F... Compiling pre_slvnum.F... Compiling pre_slvrd.F... -Compiling pre_solvat.F... Compiling pre_slvsiz.F... -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -Warning: 'tran[0]' is used uninitialized [-Wuninitialized] -pre_collaps.F:45:26: Warning: 'tran[1]' is used uninitialized [-Wuninitialized] -pre_collaps.F:278:72: - - 278 | xs(k,i)=xs(k,i)+root*tran(k) - | ^ -Warning: 'tran[2]' may be used uninitialized [-Wmaybe-uninitialized] -pre_collaps.F:45:26: - - 45 | real*8 tr(3),tran(3),xmax(3),xmin(3) - | ^ -note: 'tran[2]' was declared here +Compiling pre_solvat.F... Compiling pre_task.F... Compiling pre_term.F... Compiling pre_third.F... -Compiling pre_topsiz.F... Compiling pre_toprd.F... +Compiling pre_topsiz.F... Compiling pre_torang.F... Compiling pre_transl.F... Compiling pre_wrtnam.F... @@ -67617,19 +67663,9 @@ Compiling pre_wrtrst.F... Compiling pre_wrtseq.F... Compiling pre_wrtsgm.F... -Compiling pre_impctr.F... Compiling pre_wrttop.F... Compiling pre_wrtxyz.F... -pre_ffield.F:264:9: - - 264 | if(icomb.ne.jcomb) then - | ^ -Warning: 'jcomb' may be used uninitialized [-Wmaybe-uninitialized] -pre_ffield.F:39:56: - - 39 | integer i,j,length,nt,ng,latnum,mult,ifnd,nd,jcomb - | ^ -note: 'jcomb' was declared here +Compiling pre_impctr.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/prepar' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libprepar.lock @@ -67656,13 +67692,12 @@ Compiling esp_grid.F... Compiling esp_input.F... Compiling esp_malloc.F... -Compiling esp_matinv.F... Compiling esp_out.F... +Compiling esp_matinv.F... Compiling esp_plt.F... Compiling esp_rms.F... Compiling esp_rtdbin.F... Compiling esp_wrtinp.F... -Compiling esp_jacobi.F... esp_input.F:441:53: 433 | if(.not.rtdb_put(irtdb,'esp:probe',mt_dbl,1,probe)) @@ -67695,6 +67730,7 @@ 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_jacobi.F... esp_rtdbin.F:67:53: 62 | if(.not.rtdb_get(irtdb,'esp:probe',mt_dbl,1,probe)) probe=0.07d0 @@ -67761,11 +67797,9 @@ Making all in dft 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... Compiling hess_init.F... Compiling hess_energyinit.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Compiling hess_check.F... Compiling nucdd_cont.F... Compiling nucdd_calc.F... @@ -67777,21 +67811,11 @@ Compiling twodd_cont.F... Compiling twodd_coul_ex.F... Compiling shell_fock_build.F... -Compiling shell_fock_build_cam.F... Compiling hess_cphf.F... +Compiling shell_fock_build_cam.F... Compiling hess_pxfy.F... Compiling hess_sxsy.F... -Compiling hess_wrt.F... Compiling sx_dra.F... -Compiling hess_restart.F... -Compiling hess_hssout.F... -Compiling hess_print.F... -Compiling hess_tidy.F... -Compiling uhf_fock_setup.F... -Compiling uhf_fock_finish.F... -Compiling print_dens_bit.F... -Compiling shell_fock_build_ext.F... -Compiling hess_utils.F... hess_energyinit.F:63:60: 32 | $ call errquit('hess_energyinit: theory not specified',555, @@ -67816,6 +67840,7 @@ 118 | & itol2e))call errquit('hessint:rtdbput failed',1, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +Compiling xc_d2expl.F... hess_check.F:53:57: 37 | if (.not. rtdb_get(rtdb, 'dyall_mod_dir', MT_LOG, 1, dmd_rel)) @@ -67840,6 +67865,8 @@ 244 | if (.not. rtdb_get(rtdb, 'dft:noc', mt_int, 2, dftnoc)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling hess_wrt.F... +Compiling hess_restart.F... sx_dra.F:105:51: 41 | call nga_copy_patch('N', g_sx, loa, hia, g_temp, lob, hib) @@ -67848,14 +67875,7 @@ 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) -hess_tidy.F:77:59: - - 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) - | 2 -...... - 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling hess_hssout.F... shell_fock_build.F:851:26: 418 | call ga_igop(375,dorep_glob,1, '+') @@ -67872,6 +67892,14 @@ 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 hess_print.F... +Compiling hess_tidy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' +Compiling uhf_fock_setup.F... +Compiling uhf_fock_finish.F... +Compiling print_dens_bit.F... +Compiling shell_fock_build_ext.F... +Compiling hess_utils.F... hess_cphf.F:1212:61: 1209 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) @@ -67880,6 +67908,14 @@ 1212 | 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)). +hess_tidy.F:77:59: + + 23 | * call errquit('hess_tidy: geom_destroy problem', 555, GEOM_ERR) + | 2 +...... + 77 | $ call errquit('hess_energytidy: rtdb_put failed',tthresh, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). Compiling xc_cpks_coeff.F... Compiling xc_exit_index.F... Compiling xc_init_index.F... @@ -67895,8 +67931,8 @@ 53 | , g_dens, nactive, oactive, 0d0, g_rhs, 3) | 1 Warning: Rank mismatch in argument 'hess' at (1) (rank-1 and scalar) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/hessian/analytic/dft' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libhessian.a xc_d2expl.o xc_cpks_coeff.o xc_exit_index.o xc_init_index.o xc_nucder_gen.o dft_3dacc.o @@ -67950,20 +67986,29 @@ Compiling isum.f... Compiling rd1.F... Compiling fcidim.F... +tqlrat.f:145:72: + + 145 | h = g * p / r + | ^ +Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:24: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'b' was declared here +tqlrat.f:108:16: + + 108 | if (e2(m) .le. c) go to 120 + | ^ +Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] +tqlrat.f:49:26: + + 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag + | ^ +note: 'c' was declared here Compiling axb.f... Compiling axbt.f... Compiling gettim.f... -Compiling cputm.c... -Compiling minit.F... -Compiling mxmb.f... -Compiling selci_check.f... -Compiling davids.F... -Compiling sigma.F... -Compiling conf.F... -Compiling ci.F... -Compiling initci.F... -Compiling rdhead.F... -Compiling load.F... rd1.F:272:23: 189 | call ifill(nuw,0,u,1) @@ -68022,37 +68067,20 @@ 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) -tqlrat.f:145:72: - - 145 | h = g * p / r - | ^ -Warning: 'b' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:24: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'b' was declared here -tqlrat.f:108:16: - - 108 | if (e2(m) .le. c) go to 120 - | ^ -Warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] -tqlrat.f:49:26: - - 49 | double precision b,c,f,g,h,p,r,s,t,selci_epslon,selci_pythag - | ^ -note: 'c' was declared here +Compiling cputm.c... +Compiling minit.F... +Compiling mxmb.f... +Compiling selci_check.f... +Compiling davids.F... +Compiling sigma.F... +Compiling conf.F... +Compiling ci.F... +Compiling initci.F... +Compiling rdhead.F... +Compiling load.F... Compiling loada.F... Compiling mkinta.F... Compiling pconls.F... -Compiling makeh.F... -Compiling mkindb.f... -Compiling eij.F... -Compiling eijeji.F... -Compiling makehd.F... -Compiling makef.F... -Compiling loadg.F... -Compiling getij.F... conf.F:465:72: 465 | call selci_excit(irefo, q(ioccrf), q(ixstak)) @@ -68071,6 +68099,7 @@ 171 | if (.not. rtdb_get(rtdb,'scf:nopen', mt_int, 1, nopen)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +Compiling makeh.F... conf.F:56:72: 56 | call selci_start(rtdb, title, q(irefo)) @@ -68096,6 +68125,8 @@ 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 mkindb.f... +Compiling eij.F... davids.F:185:26: 167 | call ga_brdcst(101, ci(1,1,nvec), mdtob(nroot*nci), 0) @@ -68114,6 +68145,11 @@ 101 | $ nroot, nci, noconf, nintpo, norbs, nbitpi, thresh) | 1 Warning: Type mismatch in argument 'ioconf' at (1); passed REAL(8) to INTEGER(8) +Compiling eijeji.F... +Compiling makehd.F... +Compiling makef.F... +Compiling loadg.F... +Compiling getij.F... Compiling makehs.F... Compiling eirerj.F... Compiling loadab.F... @@ -68135,16 +68171,14 @@ Compiling mkindx.F... Compiling slect.F... Compiling tester.F... -Compiling mkdele.F... -Compiling mkvc.F... -Compiling e0mp2.F... -Compiling mpdele.F... -Compiling stool.F... -Compiling restk.F... -Compiling restin.F... -Compiling selci_hpp.F... -Compiling orbanal.F... -Compiling mxma.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)). ptidy.F:46:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -68153,6 +68187,14 @@ 46 | call snd(23, ept, mdtob(nroot), node0, isync) | 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) ptidy.F:49:22: 43 | call snd(21, noconf-ncold, mitob(1), node0, isync) @@ -68177,22 +68219,8 @@ 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) +Compiling mkdele.F... +Compiling mkvc.F... selci.F:110:59: 76 | if (.not. rtdb_get(rtdb,'selci:cckohn_ci',mt_log,1,cckohn_ci)) @@ -68225,6 +68253,14 @@ 228 | $ mt_dbl, nroot, rootspt)) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling e0mp2.F... +Compiling mpdele.F... +Compiling stool.F... +Compiling restk.F... +Compiling restin.F... +Compiling orbanal.F... +Compiling selci_hpp.F... +Compiling mxma.f... stool.F:74:22: 71 | call snd(21, (noconf-ncold), mitob(1), node0, isync) @@ -68270,14 +68306,14 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/dplot' Compiling dplot.F... -Compiling create_contour.F... Compiling get_grid.F... +Compiling create_contour.F... Compiling dmat.F... Compiling errmem.F... Compiling get_dens.F... Compiling dplot_input.F... -Compiling get_charges.F... Compiling dplot_defgrid.F... +Compiling get_charges.F... Compiling dplot_dump.F... Compiling dplot_dos.F... Compiling ao_rdm_read.F... @@ -68497,23 +68533,23 @@ Compiling mp2_pijab_uhf.F... Compiling mp2_wijab_uhf.F... Compiling mp2_lai_uhf.F... -Compiling mp2_lai_fock_uhf.F... Compiling mp2_memory.F... +Compiling mp2_lai_fock_uhf.F... Compiling mp2_make_tuhf.F... -mp2_pijab_uhf.F:109:55: +mp2_wijab_uhf.F:102:55: - 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 109 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 102 | 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)). -mp2_wijab_uhf.F:102:55: +mp2_pijab_uhf.F:109:55: - 99 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) + 106 | if (.not. rtdb_get(rtdb, 'mp2:scs', mt_log, 1, scs)) | 2 ...... - 102 | if (.not. rtdb_get(rtdb, 'mp2:fss', mt_dbl, 1, fss)) + 109 | 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)). mp2_lai_uhf.F:84:55: @@ -68619,28 +68655,6 @@ Compiling whypfile.F... Compiling wgshiftfile.F... Compiling wshldfile.F... -Compiling hnd_prp_get_dens.F... -Compiling hnd_prp_vec_read.F... -Compiling hnd_prop_dens_make.F... -Compiling hnd_property.F... -Compiling giaofock.F... -Compiling hnd_giaox.F... -Compiling hnd_hyperfine_zora.F... -Compiling hnd_gshift_zora.F... -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... -Compiling hnd_dsoten.F... -Compiling hnd_psoten.F... -Compiling prop_atom.F... -Compiling aoresponse_driver.F... -Compiling aoresponse_driver_new.F... -Compiling int_mpole_1ega.F... -Compiling aoresponse.F... -Compiling aoresponse_beta.F... prop.F:59:48: 48 | if (.not.rtdb_get(rtdb,'prop:do_fockbuild',MT_LOG,1,do_fockbuild)) @@ -68649,21 +68663,22 @@ 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)). -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_spind.F:214:59: 136 | call ecce_print1('fermi contact',MT_DBL,aiso,1) @@ -68672,14 +68687,6 @@ 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_elpmap.F:147:35: - - 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) - | 2 -...... - 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: 99 | if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) @@ -68696,46 +68703,44 @@ 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)). -hnd_property.F:96:50: + 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) +Compiling hnd_prp_get_dens.F... +wshldfile.F:296:72: - 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then - | 2 -...... - 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -hnd_property.F:188:13: + 296 | open (lfn, file=fname_shield, status='unknown') + | ^ +Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] +wshldfile.F:73:17: - 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', - | 2 -...... - 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)). -hnd_spinspin.F:318:54: + 73 | integer lfn + | ^ +note: 'lfn' was declared here +Compiling hnd_prp_vec_read.F... +Compiling hnd_prop_dens_make.F... +Compiling hnd_property.F... +hnd_elpmap.F:147:35: - 310 | call ecce_print1('index atom one',MT_INT,i,1) - | 2 + 125 | if(.not.rtdb_get(rtdb,'prop:cubefile',mt_log,1,ocube)) + | 2 ...... - 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)). + 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)). +Compiling giaofock.F... hnd_mtpole.F:485:60: 481 | if (.not. rtdb_get(rtdb, 'prop:center', mt_int, 1, i_expan)) @@ -68744,22 +68749,7 @@ 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_giaox.F:287:64: - - 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 -...... - 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)). -hnd_giaox.F:832:60: - - 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) - | 2 - 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) - 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.F... hnd_mtpole.F:938:72: 938 | do i = 1, ndens @@ -68770,144 +68760,42 @@ 783 | integer g_dens(3),ndens,nclosed(2),nopen(2),nvirt(2) | ^ note: 'ndens' was declared here -int_giao_1ega.F:155:10: - - 155 | if (type.lt.9) then - | ^ -Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:42:18: - - 42 | integer type - | ^ -note: 'type' declared here -int_giao_1ega.F:168:72: - - 168 | max1e = max1e*nblocks - | ^ -Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] -int_giao_1ega.F:45:21: - - 45 | integer nblocks - | ^ -note: 'nblocks' was declared here -aoresponse.F:636:58: - - 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 2 -...... - 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)). -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 -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_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) -aoresponse_beta.F:568:58: +hnd_property.F:96:50: - 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 + 83 | if (.not. rtdb_get(rtdb, 'prop:nocheck',mt_log, 1, nocheck)) then + | 2 ...... - 568 | if (.not. rtdb_put(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call - | 1 + 96 | status=rtdb_get(rtdb,'prop:gshift',MT_INT,1,gshift) ! FA-09-16-10 + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -wshldfile.F:296:72: - - 296 | open (lfn, file=fname_shield, status='unknown') - | ^ -Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -wshldfile.F:73:17: +hnd_property.F:188:13: - 73 | integer lfn - | ^ -note: 'lfn' was declared here -Compiling aor_write_roadata.F... -Compiling aoresponse_beta2.F... -Compiling fiao_f1_movecs.F... -Compiling aor_r1_tensor.F... -Compiling aor_r1_tensor_giao.F... -whypfile.F:302:72: + 182 | & job_grid_acc))call errquit('hnd_property:rtdbput failed', + | 2 +...... + 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: - 302 | open (lfn, file=fname_hyp, status='unknown') + 316 | open (lfn, file=fname_gshift, status='unknown') | ^ Warning: 'lfn' may be used uninitialized [-Wmaybe-uninitialized] -whypfile.F:82:17: +wgshiftfile.F:85:17: - 82 | integer lfn + 85 | integer lfn | ^ note: 'lfn' was declared here -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 aor_r1_beta.F... -Compiling aor_r1_beta_anl.F... -Compiling giao_b1_movecs.F... -Compiling fiao_b1_movecs.F... -Compiling get_vecB1.F... -Compiling get_vecF1.F... -Compiling aor_get_fiaoints.F... -Compiling aor_get_giaoints.F... -Compiling aoresponse_giao_rhs.F... -Compiling get_alfaorbeta_reim.F... -Compiling CalcPerturbedTDPmat1.F... -Compiling CalcPerturbedTDPmat1_opt.F... -Compiling localization_driver.F... -Compiling ibo_localization.F... -Compiling pm_localization.F... -fiao_f1_movecs.F:333:56: - - 290 | & mt_int, 1,index4cphf)) call - | 2 -...... - 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -aoresponse_beta2.F:452:58: - - 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call - | 2 -...... - 452 | 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 hnd_vec_write.F... -Compiling giao_b1_movecs_tools.F... hnd_efgmap_z4.F:941:33: 780 | call ga_get(g_Nuc,1,1,ind,ind,valNuc,1) @@ -68948,7 +68836,93 @@ 478 | 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 aor_r1_beta_anl_tools.F... +Compiling hnd_hyperfine_zora.F... +Compiling hnd_gshift_zora.F... +Compiling hnd_giaox_zora.F... +Compiling int_giao_1ega.F... +Compiling giao_aotomo.F... +hnd_giaox.F:287:64: + + 284 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 +...... + 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)). +hnd_giaox.F:832:60: + + 830 | call ecce_print1('shielding isotropic',MT_DBL,isotr,1) + | 2 + 831 | call ecce_print1('shielding anisotropy',MT_DBL,aniso,1) + 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_diag.F... +Compiling hnd_spinspin.F... +Compiling hnd_sdfc.F... +Compiling hnd_psoten.F... +Compiling hnd_dsoten.F... +Compiling prop_atom.F... +Compiling aoresponse_driver.F... +Compiling aoresponse_driver_new.F... +Compiling int_mpole_1ega.F... +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.F... +hnd_spinspin.F:318:54: + + 310 | call ecce_print1('index atom one',MT_INT,i,1) + | 2 +...... + 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)). +int_giao_1ega.F:155:10: + + 155 | if (type.lt.9) then + | ^ +Warning: 'type' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:42:18: + + 42 | integer type + | ^ +note: 'type' declared here +int_giao_1ega.F:168:72: + + 168 | max1e = max1e*nblocks + | ^ +Warning: 'nblocks' may be used uninitialized [-Wmaybe-uninitialized] +int_giao_1ega.F:45:21: + + 45 | integer nblocks + | ^ +note: 'nblocks' 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 aoresponse_beta.F... +Compiling aor_write_roadata.F... hnd_giaox_zora.F:352:60: 256 | & MT_INT, 1, nocc(1)-nocc(2))) @@ -68973,54 +68947,25 @@ 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) -aoresponse_giao_rhs.F:294:64: +Compiling aoresponse_beta2.F... +Compiling fiao_f1_movecs.F... +aoresponse_driver_new.F:256:21: - 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 215 | if (.not.rtdb_get(rtdb, 'aoresponse:velocity', mt_int, 1,ntmp)) + | 2 ...... - 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)). -aor_get_giaoints.F:269:61: + 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: - 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) - | 2 + 624 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 2 ...... - 269 | if (.not. rtdb_put(rtdb,'fock_xc:calc_type',mt_int,1,ifld)) - | 1 + 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)). -localization_driver.F:496:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 496 | 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) -localization_driver.F:542:53: - - 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) - | 2 -...... - 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) -giao_b1_movecs.F:355:26: - - 217 | & mt_int, 1,ndata)) call - | 2 -...... - 355 | & mt_log, 1,.true.)) call - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -fiao_b1_movecs.F:217:26: - - 159 | & mt_int, 1,ndata)) call - | 2 -...... - 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 aor_r1_tensor.F... giaofock.F:930:72: 930 | g_dens=g_dens0 @@ -69031,24 +68976,32 @@ 776 | integer g_densrep,g_dens0,g_fockrep,g_fock0,dorep_glob | ^ note: 'g_dens0' was declared here -aor_r1_tensor.F:391:72: +Compiling aor_r1_tensor_giao.F... +aoresponse_beta.F:568:58: - 391 | & g_temp) ! in : scratch GA array - | ^ -Warning: 'coeffim' may be used uninitialized [-Wmaybe-uninitialized] -aor_r1_tensor.F:128:52: + 560 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 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)). +aoresponse_beta2.F:452:58: - 128 | double precision ga_trace_diag,coeffre,coeffim - | ^ -note: 'coeffim' was declared here -Compiling task_raman.F... -Compiling raman.F... -Compiling raman_input.F... -Compiling waimfile.F... -Compiling hnd_eldmap_grid.F... -Compiling prop_moldenfile.F... -Compiling prop_grid.F... -Compiling prop_polfromsos.F... + 444 | if (.not.rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.true.)) call + | 2 +...... + 452 | 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 aor_r1_beta.F... +fiao_f1_movecs.F:333:56: + + 290 | & mt_int, 1,index4cphf)) call + | 2 +...... + 333 | if (.not. rtdb_put(rtdb, 'cphf:skew', mt_log, 1,.false.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). giaofock.F:151:72: 151 | cam_beta1 =factor_cam*cam_beta @@ -69069,100 +69022,10 @@ 23 | integer npol,ntot | ^ note: 'ntot' was declared here -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:405:72: - - 405 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:25: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:411:72: - - 411 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:367:30: - - 367 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here -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)) - | 2 -...... - 618 | $ , MT_DBL,1,etot)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:33: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'noff' declared here -ibo_localization.F:633:9: - - 633 | if(noff+n1 > nbf) call errquit (pname// - | ^ -Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:16: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n1' declared here -ibo_localization.F:643:72: - - 643 | do jmo = 1,n2 - | ^ -Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] -ibo_localization.F:66:20: - - 66 | integer n1, n2, nsing, noff - | ^ -note: 'n2' declared here -get_alfaorbeta_reim.F:241:72: - - 241 | ahi(3) = ind1 - | ^ -Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:25: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind1' was declared here -get_alfaorbeta_reim.F:247:72: - - 247 | bhi(3) = ind2 - | ^ -Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] -get_alfaorbeta_reim.F:206:30: - - 206 | & caseAO,ind1,ind2 - | ^ -note: 'ind2' was declared here +Compiling aor_r1_beta_anl.F... +Compiling giao_b1_movecs.F... +Compiling fiao_b1_movecs.F... +Compiling get_vecB1.F... giaofock.F:503:72: 503 | cam_beta1 =factor_cam*cam_beta @@ -69183,6 +69046,33 @@ 366 | integer npol,ntot | ^ note: 'ntot' was declared here +Compiling get_vecF1.F... +giao_b1_movecs.F:355:26: + + 217 | & mt_int, 1,ndata)) call + | 2 +...... + 355 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +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 +fiao_b1_movecs.F:217:26: + + 159 | & mt_int, 1,ndata)) call + | 2 +...... + 217 | & mt_log, 1,.true.)) call + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). hnd_hyperfine_zora.F:307:32: 121 | status=rtdb_get(rtdb,'prop:hypfile',mt_int,1,hypfile) ! for NLMO analysis @@ -69207,54 +69097,46 @@ 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) -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)). -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)). -raman.F:576:61: +Compiling aor_get_fiaoints.F... +Compiling aor_get_giaoints.F... +Compiling aoresponse_giao_rhs.F... +Compiling get_alfaorbeta_reim.F... +Compiling CalcPerturbedTDPmat1.F... +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... +Compiling aor_r1_beta_anl_tools.F... +aor_get_giaoints.F:269:61: - 375 | if (.not. rtdb_get(rtdb, 'raman:numpts ', mt_int,1 , numpts)) + 264 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) | 2 ...... - 576 | if (.not. rtdb_get(rtdb, 'raman:alfare ', mt_dbl, 9, alfare)) + 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) (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)). -task_raman.F:525:51: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +aoresponse_giao_rhs.F:294:64: - 487 | & rmmodes*4, rminfo(1,1))) - | 2 + 291 | if(.not. rtdb_put(rtdb,'bgj:xc_active', MT_LOG, 1, .true.)) + | 2 ...... - 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_raman.F:1268:14: + 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 task_raman.F... +Compiling raman_input.F... +Compiling raman.F... +Compiling waimfile.F... +raman_input.F:93:58: - 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + 71 | if (.not.rtdb_put(rtdb, 'prop:newaoresp', mt_int, 1,1)) | 2 ...... - 1268 | $ gamwidth_in)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). + 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)). hnd_gshift_zora.F:2750:57: 2744 | & mt_log,1,skip_csAOev)) @@ -69303,6 +69185,120 @@ 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) +localization_driver.F:496:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 496 | 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) +localization_driver.F:542:53: + + 301 | $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc) + | 2 +...... + 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) +get_alfaorbeta_reim.F:405:72: + + 405 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:25: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:411:72: + + 411 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:367:30: + + 367 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +Compiling hnd_eldmap_grid.F... +Compiling prop_moldenfile.F... +Compiling prop_grid.F... +Compiling prop_polfromsos.F... +get_alfaorbeta_reim.F:241:72: + + 241 | ahi(3) = ind1 + | ^ +Warning: 'ind1' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:25: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind1' was declared here +get_alfaorbeta_reim.F:247:72: + + 247 | bhi(3) = ind2 + | ^ +Warning: 'ind2' may be used uninitialized [-Wmaybe-uninitialized] +get_alfaorbeta_reim.F:206:30: + + 206 | & caseAO,ind1,ind2 + | ^ +note: 'ind2' was declared here +ibo_localization.F:633:9: + + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'noff' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:33: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'noff' declared here +ibo_localization.F:633:9: + + 633 | if(noff+n1 > nbf) call errquit (pname// + | ^ +Warning: 'n1' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:16: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n1' declared here +ibo_localization.F:643:72: + + 643 | do jmo = 1,n2 + | ^ +Warning: 'n2' may be used uninitialized [-Wmaybe-uninitialized] +ibo_localization.F:66:20: + + 66 | integer n1, n2, nsing, noff + | ^ +note: 'n2' declared here +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)) + | 2 +...... + 618 | $ , MT_DBL,1,etot)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +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)). hnd_hyperfine_zora.F:213:10: 213 | if (ac_occ(1) .ne. ac_occ(2)) then @@ -69333,6 +69329,46 @@ 37 | double precision a(6),axs(3,3),eig(3),conv2MHz | ^ note: 'conv2mhz' was declared here +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)). +task_raman.F:525:51: + + 487 | & rmmodes*4, rminfo(1,1))) + | 2 +...... + 525 | status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_raman.F:1268:14: + + 718 | if (.not. rtdb_put(rtdb,'raman:aores1',mt_int, 1,ii)) call ! FA-06-18-12 + | 2 +...... + 1268 | $ gamwidth_in)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +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, @@ -69470,14 +69506,6 @@ Compiling hnd_cosmo_lib.F... Compiling hnd_coschg.F... Compiling cosmo_thomson.F... -cosmo_input.F:181:51: - - 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) - | 2 -...... - 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). cosmo_def_radii.F:271:52: 265 | $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) @@ -69486,6 +69514,14 @@ 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)). +cosmo_input.F:181:51: + + 177 | $ rtdb_put(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + | 2 +...... + 181 | $ rtdb_put(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). grad_hnd_cos.F:197:23: 188 | $ dbl_mb(k_rad)) @@ -69494,14 +69530,6 @@ 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)). cosmo_initialize.F:165:34: 163 | call ga_brdcst(msg_cosmo0,nmap, @@ -69582,6 +69610,14 @@ 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_charges.F:346:72: 346 | do i = 1, ndens @@ -69655,8 +69691,8 @@ USE_OPENMP undefined Compiling nwpw_input.F... Compiling nwpw_default.F... -Compiling nwpw_vectors_input.F... Making all in nwpwlib +Compiling nwpw_vectors_input.F... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib' nwpw_default.F:165:54: @@ -70026,8 +70062,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/D1dB' Compiling D1dB.F... Compiling Dne.F... -Compiling Dnex.F... Compiling skew.F... +Compiling Dnex.F... Compiling Dne_omp.F... Compiling D1dB-mpi.F... Compiling D1dBs-mpi.F... @@ -70047,6 +70083,14 @@ 598 | > Aout(shift+mstart),2*npack1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +D1dBs-mpi.F:142:25: + + 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, + | 2 +...... + 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) D1dB-mpi.F:86:27: 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_double, @@ -70087,14 +70131,6 @@ 305 | call stupid_icopy4to8(n,int_mb(sumall(1)),sum) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -D1dBs-mpi.F:142:25: - - 38 | call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real, - | 2 -...... - 142 | call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen, - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) Dne.F:3216:22: 1027 | > Ain(shift), 2*npack1, @@ -70308,8 +70344,8 @@ Compiling olist.c... Compiling trans.F... Compiling D3dB_pfft.F... -Compiling D3dBs_pfft.F... Compiling D3dB-mpi.F... +Compiling D3dBs_pfft.F... Compiling D3dBs-mpi.F... hilbert.c: In function 'hilbert2d': hilbert.c:137:15: warning: variable 'direction' set but not used [-Wunused-but-set-variable] @@ -71515,12 +71551,12 @@ Compiling dgamm_omp.F... Compiling daxpy_omp.F... Compiling saxpy_omp.F... -Compiling dscal_omp.F... Compiling zscal_omp.F... +Compiling dscal_omp.F... Compiling ffm_multiply_omp_group.F... Compiling zgemm_omp.F... -Compiling sgemm_omp.F... Compiling ffw_multiply_omp_group.F... +Compiling sgemm_omp.F... make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/TMatrix' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/TMatrix' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -71570,13 +71606,6 @@ 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) -psi_get_header.F:53:25: - - 52 | call iread(4,version,1) - | 2 - 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:58:25: 57 | call iread(4,version,1) @@ -71592,6 +71621,13 @@ 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:53:25: + + 52 | call iread(4,version,1) + | 2 + 53 | 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:56:25: 52 | call iread(4,version,1) @@ -71973,6 +72009,22 @@ 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), @@ -72020,22 +72072,6 @@ 758 | call icopy(nfft3d,0,0,A,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)). cram.F:223:26: 222 | call ycopy(2*nfft3d,A,1,dcpl_mb(tmp1(1)),1) @@ -72125,12 +72161,12 @@ Making all in shake make[6]: Entering 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/shake' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling center.f... Compiling ion_FixIon.F... Compiling incell1.f... Compiling incell2.f... Compiling incell3.f... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Compiling unfold.f... Compiling xyz.F... Compiling ion.F... @@ -72279,6 +72315,7 @@ 176 | integer i,geom1,geom2,geom3,nion1,nion2,nion3,rt(2) | ^ note: 'nion3' declared here +Compiling shake_chain.F... ion.F:815:15: 815 | if (.not. beom_tag_to_element(t,symbol,name,q)) @@ -72321,15 +72358,14 @@ 4714 | call ycopy(N,0.0d0,0,G1,1) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -Compiling shake_chain.F... Compiling shake_chain2.F... Compiling shake_chain3.F... Compiling shake_bonddiff.F... Compiling shake_analysis.F... Compiling molecular.F... Compiling pspw_molecule.c... -Compiling pspw_atom.c... Compiling pspw_bond.c... +Compiling pspw_atom.c... make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/ion/shake' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -72373,18 +72409,6 @@ Compiling zora.c... Compiling dft.c... Compiling hartree.c... -Compiling dirac_exchange.c... -Compiling perdew_wang.c... -Compiling perdew_zunger.c... -Compiling vosko.c... -Compiling pbe_exchange.c... -Compiling pbe_correlation.c... -Compiling revpbe_exchange.c... -Compiling revpbe_correlation.c... -Compiling becke_exchange.c... -Compiling lyp_correlation.c... -Compiling troullier.c... -Compiling hamann.c... hgh_parse.c: In function 'hgh_parse_': hgh_parse.c:85:14: warning: unused variable 'words' [-Wunused-variable] 85 | char words[20][80]; @@ -72410,7 +72434,6 @@ hgh_parse.c:62:14: warning: variable 'lmax_out' set but not used [-Wunused-but-set-variable] 62 | int lmax_out,locp_out; | ^~~~~~~~ -Compiling xpansion.c... grids.c: In function 'dealloc_Grid': grids.c:142:42: warning: format '%lx' expects argument of type 'long unsigned int', but argument 2 has type 'double *' [-Wformat=] 142 | printf(" address: %lx\n", grid); @@ -72424,39 +72447,81 @@ | | | | | double * | long unsigned int -Compiling gaussj.c... -Compiling vanderbilt.c... -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; - | ^~~~~~~ -Compiling psp1d.c... -Compiling xpansion2.c... +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; + | ^ +get_word.c: In function 'get_line': +get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] + 33 | if (c=='\n') + | ^ +get_word.c:28:11: note: 'c' was declared here + 28 | int c,i; + | ^ 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; | ^~~~ -Compiling generate_rho_semicore.c... +dirac.c: In function 'R_Dirac': +dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] + 43 | L2, L0, + | ^~ +dirac.c: In function 'R_Dirac_Fixed_E': teter_parse.c: In function 'teter_parse_': +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; + | ^~~~ teter_parse.c:101:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 101 | int argc; | ^~~~ +dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] + 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; + | ^~ teter_parse.c:90:14: warning: variable 'r0' set but not used [-Wunused-but-set-variable] 90 | double r0,xx; | ^~ -Compiling debug.c... +qmmm_parse.c:86:41: warning: unused variable 's_sigma' [-Wunused-variable] + 86 | double rc,rc1,rc2,rr1,rr2,ttt,sss,s_sigma; + | ^~~~~~~ +pauli.c: In function 'R_Pauli_Fixed_E': +dirac.c: In function 'R_Dirac_FixedLogDeriv': +pauli.c:365:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 365 | node, + | ^~~~ +dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^~~~~ +dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] + 459 | sum, a, scale, m1scale, + | ^ +dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] + 457 | L2, L0, + | ^~ +dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] + 449 | int i, j, iteration, node, Ninf, Ngrid; + | ^~~~ +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; + | ^~ carter_parse.c: In function 'carter_parse_': -Compiling rtroullier.c... carter_parse.c:97:14: warning: variable 'argc' set but not used [-Wunused-but-set-variable] 97 | int argc; | ^~~~ carter_parse.c:89:35: warning: unused variable 'e999' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~~ -Compiling rhamann.c... carter_parse.c:89:31: warning: unused variable 'e99' [-Wunused-variable] 89 | double r2well,rcore[10],e99,e999; | ^~~ @@ -72502,7 +72567,6 @@ carter_parse.c:80:19: warning: unused variable 'rl' [-Wunused-variable] 80 | double *rl, *tmp, *tmp2, *sc_rho, *sc_rhol, *sc_drho, *sc_drhol, | ^~ -Compiling rpsp.c... carter_parse.c:77:18: warning: unused variable 'l' [-Wunused-variable] 77 | int i,k,l,p,p1; | ^ @@ -72512,95 +72576,55 @@ carter_parse.c:74:12: warning: variable 'over_fourpi' set but not used [-Wunused-but-set-variable] 74 | double over_fourpi; | ^~~~~~~~~~~ -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, - | ^~~~ -Making all in paw_atom -dirac.c: In function 'R_Dirac': -dirac.c:43:9: warning: unused variable 'L0' [-Wunused-variable] - 43 | L2, L0, - | ^~ -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -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; - | ^~~~~~~~~~~~~~~ -vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~ -vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] - 85 | double onesixth,onethird,fourthird,twothird; - | ^~~~~~~~~ -perdew_wang.c: In function 'R_Perdew_Wang': -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; - | ^~~~~~~~~~ -pbe_correlation.c:49:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 49 | double onesixth; - | ^~~~~~~~ -dirac.c: In function 'R_Dirac_Fixed_E': -dirac.c:319:33: warning: unused variable 'L0' [-Wunused-variable] - 319 | log_amesh2, fss, gamma, L2, L0, r2, sum, *r, *f_upp, *dv, *frp, *fr, *upp; - | ^~ -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; - | ^~~~~~~~ -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; - | ^ zora.c: In function 'R_ZORA': zora.c:45:9: warning: unused variable 'L0' [-Wunused-variable] 45 | L2, L0, | ^~ -dirac.c: In function 'R_Dirac_FixedLogDeriv': -dirac.c:459:13: warning: unused variable 'scale' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^~~~~ -dirac.c:459:10: warning: unused variable 'a' [-Wunused-variable] - 459 | sum, a, scale, m1scale, - | ^ -dirac.c:457:9: warning: unused variable 'L0' [-Wunused-variable] - 457 | L2, L0, - | ^~ -dirac.c:449:32: warning: unused variable 'Ninf' [-Wunused-variable] - 449 | int i, j, iteration, node, Ninf, Ngrid; - | ^~~~ -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; - | ^~ -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; - | ^~ atom.c: In function 'solve_Atom': atom.c:314:22: warning: unused variable 'sz' [-Wunused-variable] 314 | int it, converged, sz; | ^~ +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; + | ^~ atom.c: In function 'solve_Scattering_State_Atom': -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; - | ^~~~~~~~ atom.c:546:7: warning: unused variable 'st' [-Wunused-variable] 546 | int st; | ^~ +atom.c: In function 'print_Atom': +atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] + 640 | int i, st; + | ^~ +Compiling dirac_exchange.c... +Compiling perdew_wang.c... +dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +dft.c:141:11: note: 'r0' was declared here + 141 | double r0,r1=0.0,v0,v1=0.0,m,b; + | ^~ +dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] + 162 | m = (v1-v0)/(r1-r0); + | ~~~^~~~ +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... +Compiling vosko.c... +Compiling pbe_exchange.c... +Compiling pbe_correlation.c... +Compiling revpbe_exchange.c... +Compiling revpbe_correlation.c... +Compiling becke_exchange.c... +Compiling lyp_correlation.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; @@ -72611,35 +72635,37 @@ perdew_zunger.c:55:21: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] 55 | double onethird,fourthird,twothird; | ^~~~~~~~~ -atom.c: In function 'print_Atom': -atom.c:640:10: warning: unused variable 'st' [-Wunused-variable] - 640 | int i, st; - | ^~ -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; +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; + | ^~~~~~~~~~~~~~~ +vosko.c:85:40: warning: variable 'twothird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,onethird,fourthird,twothird; + | ^~~~~~~~ +vosko.c:85:30: warning: variable 'fourthird' set but not used [-Wunused-but-set-variable] + 85 | double onesixth,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, + | ^~ +Compiling hamann.c... +Compiling troullier.c... +revpbe_exchange.c: In function 'R_revPBE_Exchange': +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; | ^~~~~~~~~~ -revpbe_correlation.c:51:12: warning: variable 'onesixth' set but not used [-Wunused-but-set-variable] - 51 | double onesixth; +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; | ^~~~~~~~ -lyp_correlation.c: In function 'R_LYP_Correlation': -lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] - 37 | double norm; - | ^~~~ -lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] - 27 | double smallnumber; - | ^~~~~~~~~~~ -get_word.c: In function 'get_line': -get_word.c:33:8: warning: 'c' may be used uninitialized [-Wmaybe-uninitialized] - 33 | if (c=='\n') - | ^ -get_word.c:28:11: note: 'c' was declared here - 28 | int c,i; - | ^ +Compiling xpansion.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; @@ -72674,6 +72700,32 @@ becke_exchange.c:35:12: warning: unused variable 'norm' [-Wunused-variable] 35 | double norm; | ^~~~ +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; + | ^~~~~~~~ +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; + | ^~~~~~~~ +lyp_correlation.c: In function 'R_LYP_Correlation': +lyp_correlation.c:37:12: warning: unused variable 'norm' [-Wunused-variable] + 37 | double norm; + | ^~~~ +lyp_correlation.c:27:12: warning: variable 'smallnumber' set but not used [-Wunused-but-set-variable] + 27 | double smallnumber; + | ^~~~~~~~~~~ +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... +Compiling xpansion2.c... +Compiling psp1d.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; @@ -72694,18 +72746,45 @@ xpansion2.c:139:24: warning: variable 'r8' set but not used [-Wunused-but-set-variable] 139 | double r1,r2,r4,r6,r8; | ^~ -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; - | ^~~~~ 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; | ^~~~~ +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; + | ^~~~ +hamann.c: In function 'solve_Hamann': +hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 455 | R_Screening_Cut(Vc); + | ^~~~~~~~~~~~~~~~~~~ +hamann.c:209:23: note: 'w1l_prime' was declared here + 209 | double *w1l,*w1l_prime, + | ^~~~~~~~~ +Compiling generate_rho_semicore.c... +Compiling debug.c... +Compiling rhamann.c... +Compiling rtroullier.c... +Compiling rpsp.c... +Making all in paw_atom +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' rhamann.c: In function 'Suggested_Param_RelHamann': rhamann.c:50:17: warning: unused variable 'itmp' [-Wunused-variable] 50 | int p, npsps, itmp; | ^~~~ +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; + | ^~~~~ rpsp.c: In function 'init_RelPsp': rpsp.c:76:13: warning: unused variable 'tc' [-Wunused-variable] 76 | char *w, *tc; @@ -72723,45 +72802,6 @@ rpsp.c:53:15: warning: 'rlocal' defined but not used [-Wunused-variable] 53 | static double rlocal, clocal; | ^~~~~~ -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; - | ^~~~ -dft.c:162:22: warning: 'r0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:11: note: 'r0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -dft.c:162:14: warning: 'v0' may be used uninitialized [-Wmaybe-uninitialized] - 162 | m = (v1-v0)/(r1-r0); - | ~~~^~~~ -dft.c:141:21: note: 'v0' was declared here - 141 | double r0,r1=0.0,v0,v1=0.0,m,b; - | ^~ -hamann.c: In function 'solve_Hamann': -hamann.c:455:5: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 455 | R_Screening_Cut(Vc); - | ^~~~~~~~~~~~~~~~~~~ -hamann.c:209:23: note: 'w1l_prime' was declared here - 209 | double *w1l,*w1l_prime, - | ^~~~~~~~~ -rhamann.c: In function 'solve_RelHamann': -rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] - 423 | R_Correlation_DFT (f, Vc, &ec, &pc); - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -rhamann.c:193:17: note: 'w1l_prime' was declared here - 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; - | ^~~~~~~~~ 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); @@ -72769,6 +72809,13 @@ xpansion.c:281:12: note: 'ddelta' was declared here 281 | double ddelta; | ^~~~~~ +rhamann.c: In function 'solve_RelHamann': +rhamann.c:423:3: warning: 'w1l_prime' may be used uninitialized [-Wmaybe-uninitialized] + 423 | R_Correlation_DFT (f, Vc, &ec, &pc); + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +rhamann.c:193:17: note: 'w1l_prime' was declared here + 193 | double *w1l, *w1l_prime, *w2l, *w2l_prime; + | ^~~~~~~~~ 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); @@ -72776,18 +72823,7 @@ xpansion.c:376:12: note: 'ddelta' was declared here 376 | double ddelta; | ^~~~~~ -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, - | ^~ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/pseudopotential/paw_atom' -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 paw_atom_driver.c... Compiling paw_atom.c... Compiling paw_basis.c... @@ -72808,12 +72844,10 @@ Compiling paw_loggrid.c... Compiling paw_bisect.c... Compiling paw_error_function.c... -Compiling paw_get_inverse.c... -Compiling paw_utilities.c... -Compiling paw_my_constants.c... -Compiling paw_output.c... -Compiling paw_sdir.c... -Compiling paw_my_memory.c... +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: 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); @@ -72968,55 +73002,57 @@ 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_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_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_basis.c: In function 'paw_generate_projectors_blochl': -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:854:14: warning: variable 'test_matrix' set but not used [-Wunused-but-set-variable] 854 | double **test_matrix; | ^~~~~~~~~~~ paw_basis.c:843:12: warning: variable 'max_phi' set but not used [-Wunused-but-set-variable] 843 | double max_phi; | ^~~~~~~ -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_pauli.c: In function 'paw_R_Pauli_Fixed_E': paw_basis.c: In function 'paw_scattering_test': -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_atom.c: In function 'paw_init_paw_atom': +paw_pauli.c:356:5: warning: variable 'node' set but not used [-Wunused-but-set-variable] + 356 | node, + | ^~~~ paw_basis.c:1453:9: warning: variable 'Ngrid' set but not used [-Wunused-but-set-variable] 1453 | int Ngrid; | ^~~~~ -paw_atom.c:316:13: warning: variable 'rgrid' set but not used [-Wunused-but-set-variable] - 316 | 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; | ^~~~~ +Compiling paw_get_inverse.c... +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]); @@ -73085,6 +73121,7 @@ Making all in paw_utilities make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' Compiling nwpw_filefind.F... Compiling nwpw_scratch.F... Compiling nwpw_list.F... @@ -73104,6 +73141,21 @@ Compiling is_sORd.F... Compiling psi_filefind.F... Compiling v_psi_filefind.F... +pair_distab.F:61:43: + + 60 | call Parallel_Brdcst_values(MASTER,1,volume) + | 2 + 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) +cpmd_properties.F:163:36: + + 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) + | 2 +...... + 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 getfilling.F... Compiling CIF_write.F... Compiling densityofstates.F... @@ -73120,13 +73172,33 @@ Compiling nwpw_matrix_invert.F... Compiling analysis_expansion_coef.F... Compiling nwpw_double_factorial.F... +cpsi_data.F:529:36: + + 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) + | 2 +...... + 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_kbpp_ray.F... +analysis_expansion_coef.F:70:49: + + 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) + | 2 +...... + 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_talker.c... Compiling nwpw_expression.F... Compiling nwpw_emachine.c... Compiling BA_memory.F... Compiling btdb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities/paw_utilities' +Compiling beom.F... +Compiling task_paulsmatrix.F... +Compiling nwpw_cosmo.F... +Compiling nwpw_born.F... +Compiling nwpw_cdft.F... nwpw_talker.c: In function 'nwpw_talker_': nwpw_talker.c:62:19: warning: unused variable 'valread' [-Wunused-variable] 62 | int sock = 0, valread; @@ -73135,6 +73207,7 @@ nwpw_talker.c:250:19: warning: variable 'valread' set but not used [-Wunused-but-set-variable] 250 | int sock = 0, valread; | ^~~~~~~ +Compiling nwpw_fftpack3d.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]; @@ -73154,27 +73227,30 @@ nwpw_emachine.c:971:8: warning: unused variable 'i' [-Wunused-variable] 971 | int i; | ^ -pair_distab.F:61:43: +nwpw_expression.F:79:60: - 60 | call Parallel_Brdcst_values(MASTER,1,volume) - | 2 - 61 | call Parallel_Brdcst_values(MASTER,9,unita) - | 1 + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 +...... + 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) + | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -Compiling beom.F... -Compiling task_paulsmatrix.F... -Compiling nwpw_cosmo.F... -analysis_expansion_coef.F:70:49: +nwpw_expression.F:82:58: - 65 | if (.not. btdb_put(rtdb,id,mt_int,1,lorb)) - | 2 + 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) + | 2 ...... - 70 | if (.not. btdb_put(rtdb,id,mt_dbl,(lorb+1),b0)) - | 1 + 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -Compiling nwpw_born.F... -Compiling nwpw_cdft.F... -Compiling nwpw_fftpack3d.F... +nwpw_expression.F:143:48: + + 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 + | 2 +...... + 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_fftpack3d.F:246:21: 50 | call dcffti(nz,tmp(tz)) @@ -73231,38 +73307,6 @@ 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)). -cpmd_properties.F:163:36: - - 31 | if (.not.btdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit)) - | 2 -...... - 163 | > mt_dbl,9,unita)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). -nwpw_expression.F:79:60: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 79 | value = value.and.btdb_put(rtdb,rtdb_name,mt_int,5*nc,code) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -nwpw_expression.F:82:58: - - 67 | value = btdb_put(rtdb,rtdb_name,mt_int,1,nemach) - | 2 -...... - 82 | value = value.and.btdb_put(rtdb,rtdb_name,mt_dbl,nf,fconst) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -nwpw_expression.F:143:48: - - 63 | if (.not.btdb_get(rtdb,rtdb_name,mt_int,1,nemach)) nemach = 0 - | 2 -...... - 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_cdft.F:65:32: 51 | if (.not.btdb_get(rtdb,'nwpw:cdft',mt_log,1,cdft_on)) @@ -73279,14 +73323,6 @@ 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)). -cpsi_data.F:529:36: - - 286 | call ycopy(nsize,psi,1,dbl_mb(shift),1) - | 2 -...... - 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) nwpw_cosmo.F:49:50: 49 | if (.not.btdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) @@ -73361,6 +73397,7 @@ 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-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1606:55: 974 | > dbl_mb(tmp(1))) @@ -73382,7 +73419,6 @@ 4276 | call ycopy(3*nion_paw,0.0d0,0,dbl_mb(fmult(1))) | 1 Warning: Missing actual argument for argument '_formal_74' at (1) -make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/utilities' nwpw_compcharge.F:1260:72: 1260 | > dbl_mb(tmp(1))) @@ -74872,9 +74908,9 @@ Making all in FEFF6L make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' -Compiling feff6Lib.F... Compiling md_xs_input.F... Compiling md_xs.F... +Compiling feff6Lib.F... md_xs_input.F:125:50: 113 | value = rtdb_put(rtdb,rtdb_name,mt_int,1,icenter) @@ -74915,6 +74951,16 @@ 452 | if (.not.btdb_get(rtdb,'md_xs:rmax',mt_dbl,1,rmax)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +md_xs.F:271:13: + + 271 | if (mc_algorithm.eq.0) then + | ^ +Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] +md_xs.F:39:66: + + 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm + | ^ +note: 'mc_algorithm' was declared here feff6Lib.F:163:19: 163 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, @@ -74950,16 +74996,6 @@ 4014 | common /dira/ dv(251), dr(251), dp(251), dq(251), dpas, tets, | 1 Warning: Padding of 4 bytes required before 'nes' in COMMON 'dira' at (1); reorder elements or use '-fno-align-commons' [-Walign-commons] -md_xs.F:271:13: - - 271 | if (mc_algorithm.eq.0) then - | ^ -Warning: 'mc_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -md_xs.F:39:66: - - 39 | integer seed,mc_napply,mc_ngroups,mc_group_size,mc_algorithm - | ^ -note: 'mc_algorithm' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/nwpwlib/md_xs/FEFF6L' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libnwpwlib.lock @@ -75054,11 +75090,6 @@ Compiling nwpwxc_c_Mpbe.F... Compiling nwpwxc_c_pkzb99.F... Compiling nwpwxc_c_tpss03.F... -Compiling nwpwxc_c_vs98.F... -Compiling nwpwxc_c_lsda.F... -Compiling nwpwxc_c_vwn1.F... -Compiling nwpwxc_c_vwn1_rpa.F... -Compiling nwpwxc_c_vwn2.F... nwpwxc_c_tpss03.F:463:72: 463 | en = pbe*(1.d0 + ccc*xx2) @@ -75069,8 +75100,13 @@ 104 | double precision zeta, ccc | ^ note: 'ccc' was declared here -Compiling nwpwxc_c_vwn4.F... +Compiling nwpwxc_c_vs98.F... +Compiling nwpwxc_c_lsda.F... +Compiling nwpwxc_c_vwn1.F... +Compiling nwpwxc_c_vwn1_rpa.F... +Compiling nwpwxc_c_vwn2.F... Compiling nwpwxc_c_vwn3.F... +Compiling nwpwxc_c_vwn4.F... Compiling nwpwxc_c_vwn5.F... Compiling nwpwxc_c_op.F... Compiling nwpwxc_cs00.F... @@ -75080,10 +75116,6 @@ Compiling nwpwxc_x_b97.F... Compiling nwpwxc_c_b97.F... Compiling nwpwxc_xc_kt1.F... -Compiling nwpwxc_c_spbe.F... -Compiling nwpwxc_x_ssbD_1.F... -Compiling nwpwxc_c_perdew81.F... -Compiling nwpwxc_c_perdew86.F... nwpwxcP_xc_b97.c: In function 'nwpwxcp_c_b97_': nwpwxcP_xc_b97.c:551:21: warning: variable 'Gec_b0' set but not used [-Wunused-but-set-variable] 551 | double Gec_a0=0.0,Gec_b0=0.0; @@ -75091,32 +75123,11 @@ 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_x_pw91.F... -Compiling nwpwxc_x_pw6.F... -Compiling nwpwxc_x_b86b.F... -Compiling nwpwxc_c_scan.F... -Compiling nwpwxc_x_scan.F... -./build_dftd3a.sh -using existing dftd3.tgz -patching file nwpwxc_vdw3a.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_vdw3a.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; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here - 553 | double Gec_b0_rb,Gec_b0_rbrb; - | ^~~~~~~~~ -nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] - 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; - | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ -nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here - 552 | double Gec_a0_ra,Gec_a0_rara; - | ^~~~~~~~~ nwpwxc_vdw3c.F:509:43: 377 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -75197,11 +75208,46 @@ 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... +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; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:553:10: note: 'Gec_b0_rb' was declared here + 553 | double Gec_b0_rb,Gec_b0_rbrb; + | ^~~~~~~~~ +nwpwxcP_xc_b97.c:641:13: warning: 'Gec_a0_ra' may be used uninitialized [-Wmaybe-uninitialized] + 641 | Gec_ab_ra = Gec_ab_ra - Gec_a0_ra; + | ~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~ +nwpwxcP_xc_b97.c:552:10: note: 'Gec_a0_ra' was declared here + 552 | double Gec_a0_ra,Gec_a0_rara; + | ^~~~~~~~~ +Compiling nwpwxc_x_ssbD_1.F... +Compiling nwpwxc_c_perdew81.F... +Compiling nwpwxc_c_perdew86.F... +Compiling nwpwxc_x_pw91.F... nwpwxc_vdw3b.F:1337:6: 1337 | FUNCTION nwpwxc_READAA(A,ISTART,IEND,IEND2) | ^ Warning: '__result_nwpwxc_readaa' is used uninitialized [-Wuninitialized] +Compiling nwpwxc_x_pw6.F... +Compiling nwpwxc_x_b86b.F... +Compiling nwpwxc_x_scan.F... +./build_dftd3a.sh +Compiling nwpwxc_c_scan.F... +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_vdw3b.F:1109:23: + + 1109 | integer i,j,nn,nl + | ^ +note: 'nl' was declared here nwpwxc_vdw3a.F:1785:41: 1709 | if (np.gt.1) call GA_DGOP(9+MSGDBL,e6,1,'+') @@ -75290,16 +75336,6 @@ 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:1849:24: 1849 | real*8 cn(n),i6,e6,e8,e10,edisp @@ -75402,16 +75438,6 @@ Compiling psi_history.F... Compiling psi_write_filename.F... Compiling psi_read_filename.F... -Compiling polarizability.F... -Compiling berry_phase_pol.F... -Compiling rho_symmetrizer.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) v_psi_write.F:101:26: 100 | call iwrite(6,version,1) @@ -75442,6 +75468,44 @@ 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) +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) +psi_write_filename.F:92:26: + + 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) +psi_write_filename.F:95:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 95 | 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_filename.F:243:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 243 | 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_filename.F:246:26: + + 91 | call iwrite(6,version,1) + | 2 +...... + 246 | call iwrite(6,ne,2) + | 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) @@ -75552,6 +75616,14 @@ 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) +psi_new.F:138:42: + + 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) + | 2 +...... + 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)). psi_dmatrix.F:338:20: 222 | call ycopy(n2ft3d*neall,psi_r,1,psi_r2,1) @@ -75568,108 +75640,6 @@ 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_write_filename.F:92:26: - - 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) -psi_write_filename.F:95:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 95 | 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_filename.F:243:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 243 | 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_filename.F:246:26: - - 91 | call iwrite(6,version,1) - | 2 -...... - 246 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psi_new.F:138:42: - - 134 | > 'nwpw:lcao_iterations',mt_int,1,lcao_iterations)) - | 2 -...... - 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)). -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: - - 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) psi_read.F:93:25: 92 | call iread(5,version,1) @@ -75797,6 +75767,72 @@ 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_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: + + 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 polarizability.F... +Compiling berry_phase_pol.F... +Compiling rho_symmetrizer.F... psi.F:5852:40: 5606 | > rho,dbl_mb(rho_ptr)) @@ -76335,6 +76371,7 @@ make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' Making all in vdw-DF make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' +make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Compiling v_bwexc_all.F... Compiling v_exc.F... Compiling v_dirac.F... @@ -76346,20 +76383,14 @@ Compiling pbesol.f... Compiling revpbe.f... Compiling blyp.f... -Compiling b3lyp.F... Compiling bnl2007_x.F... Compiling hsepbe.F... Compiling beef_gga.f... Compiling pw92c.f... +Compiling b3lyp.F... Compiling vs98.f... Compiling tpss03.f... Compiling scan.f... -Compiling r2scan.f... -Compiling pw91c.f... -Compiling pbe96x.f... -Compiling pbe96c.f... -Compiling m06.f... -Compiling m06-l.f... nwpw_meta_gga.F:163:39: 45 | > dbl_mb(dfdtau(1))) @@ -76376,27 +76407,6 @@ 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)). -make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here -v_mexc.F:387:72: - - 387 | fdn(1) = xfdn(1) - | ^ -Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] -v_mexc.F:41:36: - - 41 | integer xagr(2),xfn(2),xfdn(2) - | ^ -note: 'xfdn' declared here v_bwexc.F:82:72: 82 | rhog(1) = fn(1) @@ -76497,6 +76507,26 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here +v_mexc.F:387:72: + + 387 | fdn(1) = xfdn(1) + | ^ +Warning: 'xfdn' may be used uninitialized [-Wmaybe-uninitialized] +v_mexc.F:41:36: + + 41 | integer xagr(2),xfn(2),xfdn(2) + | ^ +note: 'xfdn' declared here v_bwexc_euv.F:94:72: 94 | tmp(1) = fdn(1) @@ -76537,10 +76567,15 @@ 42 | integer xagr(2),xfn(2),xfdn(2) | ^ note: 'xfdn' declared here +Compiling r2scan.f... +Compiling pbe96x.f... +Compiling pbe96c.f... +Compiling pw91c.f... Compiling vdw-DF.F... +Compiling m06.f... +Compiling m06-l.f... Compiling vdw_DF_kernel.F... Compiling vdw_DF_get_qmesh_filename.F... -make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' vdw-DF.F:609:43: 609 | call D1dB_Vector_SumAll(2*Nqs*nfft3d,ufunc) @@ -76559,6 +76594,7 @@ 358 | > dbl_mb(theta(1)),dbl_mb(ufunc(1))) | 1 Warning: Type mismatch in argument 'ufunc' at (1); passed REAL(8) to COMPLEX(8) +make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation' make[8]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' make[8]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/exchange-correlation/vdw-DF' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -76807,13 +76843,33 @@ Compiling MOTION.F... Compiling psp.F... Compiling psp_olddebug.F... +Compiling psp_cmp_dE_Qlm.F... Compiling paw.F... Compiling psp_stress.F... Compiling semicore.F... Compiling semicore_force.F... Compiling psp_U.F... Compiling psp_ld.F... -Compiling psp_cmp_dE_Qlm.F... +psp_stress.F:558:22: + + 557 | call iread(5,version,1) + | 2 + 558 | call iread(5,nfft,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +psp_stress.F:567:56: + + 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) + | 2 + 566 | msglen = 3 + 567 | 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) +psp_stress.F:705:72: + + 705 | > ierr) + | 1 +Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) semicore.F:549:32: 525 | call ycopy(nfft3d,dbl_mb(G_indx(u)),1,dcpl_mb(Gu),1) @@ -76878,46 +76934,6 @@ 854 | call Pack_c_pack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -psp_stress.F:558:22: - - 557 | call iread(5,version,1) - | 2 - 558 | call iread(5,nfft,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -psp_stress.F:567:56: - - 565 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version) - | 2 - 566 | msglen = 3 - 567 | 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) -psp_stress.F:705:72: - - 705 | > ierr) - | 1 -Warning: Type mismatch in argument 'tmp' at (1); passed REAL(8) to COMPLEX(8) -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here -psp_U.F:825:72: - - 825 | density_total = density(1)+density(ispin) - | ^ -Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] -psp_U.F:817:38: - - 817 | real*8 density_total,density(2),edftu1,pdftu1 - | ^ -note: 'density' declared here psp_olddebug.F:227:72: 227 | > dbl_mb(sum(1)+3*(n-1))) @@ -76948,6 +76964,26 @@ 35 | integer G(3),npack1,nion,nu | ^ note: 'g[2]' was declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here +psp_U.F:825:72: + + 825 | density_total = density(1)+density(ispin) + | ^ +Warning: 'density' may be used uninitialized [-Wmaybe-uninitialized] +psp_U.F:817:38: + + 817 | real*8 density_total,density(2),edftu1,pdftu1 + | ^ +note: 'density' declared here paw.F:379:72: 379 | > dbl_mb(psp_fmm_Mlm(1)),1) @@ -77638,30 +77674,6 @@ 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_rmmdiis.F:144:41: - - 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) - | 2 -...... - 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_rmmdiis.F:149:25: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_rmmdiis.F:149:33: - - 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) - | 2 -...... - 149 | call Pack_cc_dot(1,psi_out,psi_out,w) - | 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) @@ -77678,14 +77690,6 @@ 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_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:111:25: 99 | > dbl_mb(ss(1)), @@ -77694,14 +77698,6 @@ 111 | > s, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(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_lmbfgs.F:116:39: 90 | call DAXPY_OMP(ngras,(-1.0d0),g,1,dbl_mb(yy(1)),1) @@ -77758,6 +77754,46 @@ 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_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_rmmdiis.F:144:41: + + 66 | call yaxpy(ngras,lambda,residual0,1,psi,1) + | 2 +...... + 144 | call yaxpy(ngras, alpha(i),dbl_mb(ri(1)),1,psi_out,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_rmmdiis.F:149:25: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_rmmdiis.F:149:33: + + 111 | call Pack_cc_dot(1,dbl_mb(ri(1)),dbl_mb(rj(1)),alpha(indx)) + | 2 +...... + 149 | call Pack_cc_dot(1,psi_out,psi_out,w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(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)). make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/lib/Grsm_list' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -77876,31 +77912,6 @@ Compiling integrate_stress_ray.F... Compiling aorbs_formatter.F... Compiling kbpp_orb.F... -Compiling integrate_kbpp_orb.F... -Compiling integrate_pawppv1.F... -Compiling integrate_paw_ray.F... -Compiling kbppv3d.F... -Compiling kbppv3d_stress.F... -Compiling integrate_kbppv3d.f... -Compiling integrate_d_stress.F... -Compiling integrate_kbppv3d_new.f... -Compiling integrate_d_stress_new.F... -Compiling kbppv3e.F... -Compiling kbppv3e_stress.F... -Compiling integrate_kbppv3e.f... -Compiling integrate_kbppv3e_new.f... -Compiling integrate_kbppv3e_ray.f... -Compiling integrate_e_stress.F... -Compiling integrate_e_stress_new.F... -Compiling integrate_e_stress_ray.F... -psp_formatter_input.F:238:36: - - 192 | > mt_int,1,kbpp_number)) - | 2 -...... - 238 | > mt_dbl,1,rlocal)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). kbpp_orb.F:103:48: 96 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -77932,68 +77943,20 @@ 281 | call dwrite(2,lmbda,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:124:48: - - 115 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 124 | 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) -kbppv3e.F:125:49: - - 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 125 | 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) -kbppv3e.F:405:23: - - 403 | call iwrite(2,psp_type,1) - | 2 - 404 | call iwrite(2,version,1) - 405 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -kbppv3e.F:408:23: - - 406 | call dwrite(2,unita,9) - | 2 - 407 | call cwrite(2,atom,2) - 408 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:409:23: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 409 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3e.F:425:41: - - 406 | call dwrite(2,unita,9) - | 2 -...... - 425 | 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) -kbppv3e.F:426:23: +psp_formatter_input.F:238:36: - 406 | call dwrite(2,unita,9) - | 2 + 192 | > mt_int,1,kbpp_number)) + | 2 ...... - 426 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3.F:110:48: + 238 | > mt_dbl,1,rlocal)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +pawppv1.F:117:48: - 102 | call Parallel_Brdcst_values(MASTER,msglen,zv) + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) | 2 ...... - 110 | call Parallel_Brdcst_values(MASTER,msglen,rc) + 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:79:33: @@ -78012,70 +77975,14 @@ 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) -kbppv3.F:371:23: - - 369 | call iwrite(2,psp_type,1) - | 2 - 370 | call iwrite(2,version,1) - 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: - - 372 | call dwrite(2,unita,9) - | 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) -kbppv3.F:375:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 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:392:41: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 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) -kbppv3.F:393:23: - - 372 | call dwrite(2,unita,9) - | 2 -...... - 393 | 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: +hghppv1.F:121:27: - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 + 116 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 ...... - 78 | > mt_dbl,1,rlocal) - | 1 + 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)). -psp_formatter.F:98:58: - - 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) - | 2 -...... - 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) -pawppv1.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 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) pawppv1.F:426:23: 424 | call iwrite(2,psp_type,1) @@ -78116,6 +78023,14 @@ 450 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) pawppv1.F:461:23: 427 | call dwrite(2,unita,9) @@ -78124,6 +78039,14 @@ 461 | call dwrite(2,core_kin_energy,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +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) pawppv1.F:462:23: 427 | call dwrite(2,unita,9) @@ -78132,6 +78055,30 @@ 462 | call dwrite(2,core_ion_energy,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) pawppv1.F:467:23: 427 | call dwrite(2,unita,9) @@ -78172,14 +78119,6 @@ 471 | call dwrite(2,zion,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -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)). kbppv3-stress.F:100:27: 98 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -78196,53 +78135,82 @@ 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) -hghppv1.F:359:23: +kbppv3-stress.F:322:23: - 357 | call iwrite(2,psp_type,1) + 321 | call iwrite(2,version,1) | 2 - 358 | call iwrite(2,version,1) - 359 | call iwrite(2,ngrid,3) + 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:362:23: +Compiling integrate_kbpp_orb.F... +kbppv3.F:110:48: - 360 | call dwrite(2,unita,9) + 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) +psp_formatter.F:78:33: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 78 | > mt_dbl,1,rlocal) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +kbppv3.F:371:23: + + 369 | call iwrite(2,psp_type,1) | 2 - 361 | call cwrite(2,atom,2) - 362 | call dwrite(2,amass,1) + 370 | call iwrite(2,version,1) + 371 | call iwrite(2,ngrid,3) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -kbppv3-stress.F:322:23: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3.F:374:23: - 321 | call iwrite(2,version,1) + 372 | call dwrite(2,unita,9) | 2 - 322 | call iwrite(2,ngrid,3) + 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) +psp_formatter.F:98:58: + + 47 | if(.not. btdb_get(rtdb,'kbpp_number',mt_int,1,kbpp_number)) + | 2 +...... + 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) -hghppv1.F:363:23: +kbppv3.F:375:23: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 363 | call dwrite(2,zv,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) -hghppv1.F:380:41: +kbppv3.F:392:41: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 380 | if (version.eq.4) call dwrite(2,rlocal,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) -hghppv1.F:382:23: +kbppv3.F:393:23: - 360 | call dwrite(2,unita,9) + 372 | call dwrite(2,unita,9) | 2 ...... - 382 | call dwrite(2,rcore,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_pawppv1.F... +Compiling integrate_paw_ray.F... +Compiling kbppv3d.F... +Compiling kbppv3d_stress.F... kbppv3d_stress.F:102:27: 100 | call BRDCST(9+MSGDBL,zv,mdtob(msglen),MASTER) @@ -78266,6 +78234,8 @@ 321 | 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_kbppv3d.f... +Compiling integrate_d_stress.F... kbppv3d.F:431:23: 429 | call iwrite(2,psp_type,1) @@ -78306,6 +78276,66 @@ 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 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) + | 2 +...... + 124 | 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) +kbppv3e.F:125:49: + + 118 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 125 | 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) +kbppv3e.F:405:23: + + 403 | call iwrite(2,psp_type,1) + | 2 + 404 | call iwrite(2,version,1) + 405 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +kbppv3e.F:408:23: + + 406 | call dwrite(2,unita,9) + | 2 + 407 | call cwrite(2,atom,2) + 408 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:409:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 409 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +kbppv3e.F:425:41: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 425 | 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) +kbppv3e.F:426:23: + + 406 | call dwrite(2,unita,9) + | 2 +...... + 426 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) kbppv3e_stress.F:112:48: 105 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -78329,6 +78359,12 @@ 342 | 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_kbppv3e.f... +Compiling integrate_kbppv3e_new.f... +Compiling integrate_kbppv3e_ray.f... +Compiling integrate_e_stress.F... +Compiling integrate_e_stress_new.F... +Compiling integrate_e_stress_ray.F... kbppv3d.F:297:72: 297 | > ierr) @@ -78420,11 +78456,84 @@ Compiling silvestrelli_overlap_old.F... Compiling silvestrelli_minimize_old.F... Compiling pspw_wannier2.F... -Compiling pspw_translate.F... -Compiling expand_cell.F... -Compiling wvfnc_expand_cell.F... -Compiling band_reformat_c_wvfnc.F... -Compiling makenodefunctions.F... +wvfnc_new.F:169:20: + + 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 +...... + 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_new.F:199:26: + + 170 | call dwrite(6,unita,9) + | 2 +...... + 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) +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_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_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)). v_wvfnc_new.F:60:20: 59 | call iwrite(6,version,1) @@ -78509,115 +78618,37 @@ 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)). -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)). -pspw_wannier_input.F:104:60: - - 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) - | 2 -...... - 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)). -wvfnc_convert_restricted.F:60:19: +wvfnc_reformat.F:67:19: - 59 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 - 60 | call iread(5,ngrid,3) + 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_convert_restricted.F:63:19: +wvfnc_reformat.F:70:19: - 59 | call iread(5,version,1) + 66 | call iread(5,version,1) | 2 ...... - 63 | call iread(5,ne,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_convert_restricted.F:78:20: - - 77 | call iwrite(6,version,1) - | 2 - 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_convert_restricted.F:81:20: - - 77 | call iwrite(6,version,1) - | 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_convert_restricted.F:102:23: +wvfnc_ionize.F:128:23: - 61 | call dread(5,unita,9) + 85 | call dread(5,unita,9) | 2 ...... - 102 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 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_convert_restricted.F:105:24: +wvfnc_ionize.F:134:26: - 79 | call dwrite(6,unita,9) - | 2 + 103 | call dwrite(6,unita,9) + | 2 ...... - 105 | call dwrite(6,dcpl_mb(cfull(1)),n2ft3d) - | 1 + 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:115:19: - - 59 | call iread(5,version,1) - | 2 -...... - 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_convert_restricted.F:118:19: - - 59 | call iread(5,version,1) - | 2 -...... - 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: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_reformat.F:82:20: 81 | call iwrite(6,version,1) @@ -78649,245 +78680,122 @@ 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)). -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)) - | 2 -...... - 249 | > mt_int,(4*ndown+1),down_filling)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -wvfnc_init_input.F:254:35: - - 234 | > mt_int,1,nup)) - | 2 -...... - 254 | > mt_log,1,restricted)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). -wvfnc_expand_cell.F:61:19: +wvfnc_expander.F:63:19: - 60 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 - 61 | call iread(5,ngrid,3) + 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_expand_cell.F:64:19: +wvfnc_expander.F:66:19: - 60 | call iread(5,version,1) + 62 | call iread(5,version,1) | 2 ...... - 64 | call iread(5,ne,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) -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:91:20: +wvfnc_expander.F:76:20: - 90 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 - 91 | call iwrite(6,dngrid,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_expand_cell.F:94:20: +wvfnc_expander.F:79:20: - 90 | call iwrite(6,version,1) + 75 | call iwrite(6,version,1) | 2 ...... - 94 | call iwrite(6,dne,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_expand_cell.F:121:23: +wvfnc_expander.F:109:23: - 62 | call dread(5,unita,9) + 64 | call dread(5,unita,9) | 2 ...... - 121 | 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_expand_cell.F:132:24: +wvfnc_expander.F:116:24: - 92 | call dwrite(6,unita,9) + 77 | call dwrite(6,unita,9) | 2 ...... - 132 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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_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_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_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_new.F:169:20: - - 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 -...... - 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_new.F:199:26: - - 170 | call dwrite(6,unita,9) - | 2 -...... - 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) -wvfnc_expander.F:63:19: +wvfnc_convert_restricted.F:60:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 - 63 | call iread(5,ngrid,3) + 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_expander.F:66:19: +wvfnc_convert_restricted.F:63:19: - 62 | call iread(5,version,1) + 59 | call iread(5,version,1) | 2 ...... - 66 | call iread(5,ne,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_expander.F:76:20: +wvfnc_convert_restricted.F:78:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 - 76 | call iwrite(6,dngrid,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_expander.F:79:20: +wvfnc_convert_restricted.F:81:20: - 75 | call iwrite(6,version,1) + 77 | call iwrite(6,version,1) | 2 ...... - 79 | 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_expander.F:109:23: +wvfnc_convert_restricted.F:102:23: - 64 | call dread(5,unita,9) + 61 | call dread(5,unita,9) | 2 ...... - 109 | call dread(5,dcpl_mb(cfull(1)),n2ft3d) + 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_expander.F:116:24: +wvfnc_convert_restricted.F:105:24: - 77 | call dwrite(6,unita,9) + 79 | call dwrite(6,unita,9) | 2 ...... - 116 | call dwrite(6,dcpl_mb(dcfull(1)),dn2ft3d) + 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)). -pspw_wannier2.F:236:28: - - 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), - | 2 -...... - 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -pspw_wannier2.F:237:28: +wvfnc_convert_restricted.F:115:19: - 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) - | 2 + 59 | call iread(5,version,1) + | 2 ...... - 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)). -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: + 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_convert_restricted.F:118:19: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 59 | call iread(5,version,1) + | 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: + 118 | 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_input.F:154:35: - 112 | call Pack_c_Copy(1,psiin(shift1),psir) - | 2 + 144 | > mt_int,1,nup)) + | 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)). + 154 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_adjust.F:163:19: 162 | call iread(5,version,1) @@ -78990,6 +78898,30 @@ 404 | call iread(4,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)) + | 2 +...... + 249 | > mt_int,(4*ndown+1),down_filling)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +wvfnc_init_input.F:254:35: + + 234 | > mt_int,1,nup)) + | 2 +...... + 254 | > mt_log,1,restricted)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). wvfnc_adjust.F:407:19: 162 | call iread(5,version,1) @@ -78998,6 +78930,140 @@ 407 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_wannier_input.F:104:60: + + 95 | if (.not.rtdb_put(rtdb,'wannier:maxiter',mt_int,1,it)) + | 2 +...... + 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)). +silvestrelli_overlap.F:60:72: + + 60 | psis = rgrid(1) + n2ft3d + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap.F:41:22: + + 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) + | ^ +note: 'rgrid' declared here +Compiling pspw_translate.F... +pspw_wannier2.F:236:28: + + 221 | call Pack_c_Copy(1,dcpl_mb(psi(1) +(n-1)*npack1), + | 2 +...... + 236 | call Pack_c_Copy(1,dbl_mb(psi_r(1)+(n-1)*n2ft3d), + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +pspw_wannier2.F:237:28: + + 222 | > dbl_mb(psi_r(1)+(n-1)*n2ft3d)) + | 2 +...... + 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_old.F:53:72: + + 53 | psic = rgrid(1) + | ^ +Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] +silvestrelli_overlap_old.F:38:22: + + 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis + | ^ +note: 'rgrid' declared here +Compiling band_reformat_c_wvfnc.F... +Compiling makenodefunctions.F... +wvfnc_expand_cell.F:61:19: + + 60 | call iread(5,version,1) + | 2 + 61 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:64:19: + + 60 | call iread(5,version,1) + | 2 +...... + 64 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:91:20: + + 90 | call iwrite(6,version,1) + | 2 + 91 | call iwrite(6,dngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:94:20: + + 90 | call iwrite(6,version,1) + | 2 +...... + 94 | call iwrite(6,dne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +wvfnc_expand_cell.F:121:23: + + 62 | call dread(5,unita,9) + | 2 +...... + 121 | 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_expand_cell.F:132:24: + + 92 | call dwrite(6,unita,9) + | 2 +...... + 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)). +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 +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)). +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)). +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) @@ -79108,36 +79174,6 @@ 367 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -silvestrelli_overlap.F:60:72: - - 60 | psis = rgrid(1) + n2ft3d - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap.F:41:22: - - 41 | integer rgrid(2),Tc(2),Ts(2),psic,psis,Wc(2),Ws(2) - | ^ -note: 'rgrid' declared here -silvestrelli_overlap_old.F:53:72: - - 53 | psic = rgrid(1) - | ^ -Warning: 'rgrid' may be used uninitialized [-Wmaybe-uninitialized] -silvestrelli_overlap_old.F:38:22: - - 38 | integer rgrid(2),Tc(2),Ts(2),psic,psis - | ^ -note: 'rgrid' declared here -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 make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/makepsi' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/makepsi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -79171,15 +79207,6 @@ Compiling dipole_motion.F... Compiling pspw_et.F... Compiling runsocket.F... -Compiling inner_loop.F... -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, @@ -79188,6 +79215,7 @@ 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)). +Compiling inner_loop.F... psi_lmbda3.f:182:20: 129 | > tmp(sa1),n) @@ -79196,6 +79224,14 @@ 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)). runsocket.F:100:42: 72 | call nwpw_talker_read(sock,msg,12) @@ -79212,20 +79248,20 @@ 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(*)). -inner_loop.F:477:27: +inner_loop_md.F:465:27: - 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... - 477 | > dcpl_mb(tmp1(1)), + 465 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop.F:538:30: +inner_loop_md.F:531:30: - 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... - 538 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + 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)). cpmd_input.F:172:54: @@ -79236,20 +79272,20 @@ 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)). -inner_loop_md.F:465:27: +inner_loop.F:477:27: - 444 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) + 451 | call D3dB_rr_Sum(1,dn(1,1),dn(1,ispin),dbl_mb(rho(1))) | 2 ...... - 465 | > dcpl_mb(tmp1(1)), + 477 | > dcpl_mb(tmp1(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -inner_loop_md.F:531:30: +inner_loop.F:538:30: - 461 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) + 473 | call D3dB_r_Zero(1,dcpl_mb(tmp1(1))) | 2 ...... - 531 | call D3dB_r_Zero(1,dbl_mb(v_field(1))) + 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)). cpmdv5.F:354:50: @@ -79320,19 +79356,9 @@ Compiling cgsd_oep_eigenvalues.F... Compiling cgminimize.F... Compiling cgminimize2.F... -Compiling cgminimizeABC.F... Compiling bfgsminimize.F... +Compiling cgminimizeABC.F... Compiling bfgsminimize2.F... -Compiling bfgsminimize3.F... -Compiling bfgsminimizeABC.F... -Compiling bybminimize0.F... -Compiling bybminimize.F... -Compiling bybminimize2.F... -Compiling sdminimize.F... -Compiling nominimize.F... -Compiling md_energy.F... -Compiling kp_structure.F... -Compiling pspw_director.F... pspw_energy.F:65:51: 49 | > runme)) @@ -79349,61 +79375,25 @@ 114 | > .false.)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -pspw_director.F:215:34: - - 215 | 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] -pspw_director.F:179:34: - - 179 | 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] -pspw_director.F:154:34: - - 154 | 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] -pspw_director.F:135:34: - - 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] -cgsd_input.F:445:54: - - 437 | > frac_coord) - | 2 -...... - 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)). -cgoptimize1.F:716:25: - - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) - | 2 -...... - 716 | > 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: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 ...... - 719 | > 3,cdipole) + 719 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgoptimize1.F:729:25: +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 ...... 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgoptimize1.F:732:25: +mmmdv1.F:732:25: - 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 716 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... 732 | > 6,lstress) @@ -79440,79 +79430,37 @@ ...... 727 | > 6,lstress) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -bybminimize.F:270:72: - - 270 | deltae = Enew-Eold - | ^ -Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] -bybminimize.F:45:21: - - 45 | real*8 Enew,Eold,alpha - | ^ -note: 'enew' was declared here -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) -cgmontecarlov1.F:769:27: - - 197 | call ycopy(30,0.0d0,0,E,1) - | 2 -...... - 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1056:25: +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgoptimize1.F:716:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1056 | > 3,dipole) + 716 | > 3,dipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1059:25: +cgoptimize1.F:719:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1059 | > 3,cdipole) + 719 | > 3,cdipole) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -cgmontecarlov1.F:1069:25: +cgoptimize1.F:729:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1069 | > 9,stress) + 729 | > 9,stress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) -cgmontecarlov1.F:1072:25: +cgoptimize1.F:732:25: - 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + 713 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) | 2 ...... - 1072 | > 6,lstress) + 732 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) cgmdv5.F:1079:25: @@ -79547,6 +79495,7 @@ 1095 | > 6,lstress) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling bfgsminimize3.F... cgsd_energy.F:281:36: 279 | call ecce_print1('iteration counter', mt_int,icount*it_in,1) @@ -79563,6 +79512,7 @@ 1209 | 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 bfgsminimizeABC.F... cgsd_energy.F:1547:19: 101 | call ycopy(40,0.0d0,0,E,1) @@ -79571,32 +79521,56 @@ 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) -kp_structure.F:28:33: +Compiling bybminimize0.F... +cgmontecarlov1.F:769:27: - 28 | 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] -kp_structure.F:28:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:120:72: + 197 | call ycopy(30,0.0d0,0,E,1) + | 2 +...... + 769 | call ycopy(9,mc_unita1,1,mc_unita2,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1056:25: - 120 | dist = (kv(1)-kold(1))**2 - | ^ -Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] -kp_structure.F:28:33: + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1056 | > 3,dipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1059:25: - 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: + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1059 | > 3,cdipole) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgmontecarlov1.F:1069:25: - 429 | if (opt_algorithm.eq.0) then - | ^ -Warning: 'opt_algorithm' may be used uninitialized [-Wmaybe-uninitialized] -cgoptimize1.F:75:27: + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1069 | > 9,stress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-2) +cgmontecarlov1.F:1072:25: - 75 | integer opt_algorithm - | ^ -note: 'opt_algorithm' was declared here + 1053 | value = btdb_put(rtdb,'pspw:energy',mt_dbl,1,EV) + | 2 +...... + 1072 | > 6,lstress) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +cgsd_input.F:445:54: + + 437 | > frac_coord) + | 2 +...... + 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 bybminimize.F... cgsdv5.F:648:13: 648 | if (EVQ.gt.0.0d0) write(LuOut,1601) EV+EVQ @@ -79607,6 +79581,16 @@ 61 | real*8 EV,EVQ,pi,rs | ^ note: 'evq' 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 cgmontecarlov1.F:832:72: 832 | > dbl_mb(ion_rion_ptr())) @@ -79617,6 +79601,58 @@ 81 | integer vcount,geom1,frac1(2),nion1 | ^ note: 'frac1[0]' was declared here +Compiling bybminimize2.F... +Compiling sdminimize.F... +Compiling nominimize.F... +Compiling md_energy.F... +Compiling kp_structure.F... +Compiling pspw_director.F... +pspw_director.F:215:34: + + 215 | 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] +pspw_director.F:179:34: + + 179 | 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] +pspw_director.F:154:34: + + 154 | 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] +pspw_director.F:135:34: + + 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] +bybminimize.F:270:72: + + 270 | deltae = Enew-Eold + | ^ +Warning: 'enew' may be used uninitialized [-Wmaybe-uninitialized] +bybminimize.F:45:21: + + 45 | real*8 Enew,Eold,alpha + | ^ +note: 'enew' 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 + | ^ +Warning: 'kold[2]' may be used uninitialized [-Wmaybe-uninitialized] +kp_structure.F:28:33: Warning: 'kold[1]' may be used uninitialized [-Wmaybe-uninitialized] +kp_structure.F:120:72: + + 120 | dist = (kv(1)-kold(1))**2 + | ^ +Warning: 'kold[0]' may be used uninitialized [-Wmaybe-uninitialized] +kp_structure.F:28:33: + + 28 | real*8 ks(3),kv(3),kold(3),dk(3),dk2,pathlength,dist,e1,e2,EV + | ^ +note: 'kold[0]' was declared here make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/pspw/cgsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libpspw.lock @@ -79686,7 +79722,6 @@ 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))) @@ -79717,6 +79752,7 @@ 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 @@ -79782,6 +79818,16 @@ 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) + | ^ +Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] +update_unitcell.F:15:19: + + 15 | integer r1(2),nion,nionplus3 + | ^ +note: 'r1' declared here stress_fd.F:131:53: 120 | > mt_log,1,lstress_numerical)) @@ -79838,16 +79884,6 @@ 798 | call ycopy(6,all_lstress,1,lstress,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -update_unitcell.F:31:72: - - 31 | call load_cellgeometry(geom,dbl_mb(r1(1)),unita) - | ^ -Warning: 'r1' may be used uninitialized [-Wmaybe-uninitialized] -update_unitcell.F:15:19: - - 15 | integer r1(2),nion,nionplus3 - | ^ -note: 'r1' declared here force_fd.F:47:72: 47 | > BA_alloc_get(mt_dbl,(3*nion),'r1',r1(2),r1(1)) @@ -79966,7 +80002,6 @@ 78 | 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)/INTEGER(8)). -Compiling pspw_LJ.F... pspw_qmmm.F:106:46: 70 | if (.not.btdb_get(rtdb,rtdb_name,mt_log,1,value)) value = .false. @@ -79975,6 +80010,7 @@ 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)). +Compiling pspw_LJ.F... pspw_LJ.F:99:59: 68 | value = btdb_get(rtdb,rtdbname(1:j),mt_dbl,2,sigma_epsilon) @@ -79985,7 +80021,6 @@ 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 @@ -79994,6 +80029,7 @@ 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' @@ -80231,13 +80267,13 @@ Compiling wvfnc_new_lcao_density.F... Compiling lcao_write_matrix.F... Compiling lcao_generate_smatrix.F... -Compiling lcao_generate_kematrix.F... Compiling lcao_generate_vlmatrix.F... +Compiling lcao_generate_kematrix.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_new_dn.F... Compiling lcao_write_psi.F... Compiling lcaov1.F... lcao_generate_vlmatrix.F:98:30: @@ -80280,6 +80316,16 @@ 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: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 lcao_generate_vhxcmatrix.F:172:31: 152 | call Pack_c_Copy(1,phi2,dbl_mb(vpsi)) @@ -80296,16 +80342,6 @@ 172 | call Pack_c_Copy(1,dbl_mb(vall),phi2) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (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 lcao_write_psi.F:73:23: 72 | call iwrite(6,version,1) @@ -80672,8 +80708,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_special_functions' Compiling paw_spher_func.F... -Compiling paw_double_factorial.F... Compiling paw_gamma_function.F... +Compiling paw_double_factorial.F... Compiling paw_hypergeom1F1.F... paw_hypergeom1F1.F:12:48: @@ -80733,8 +80769,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' Compiling paw_energy_ion_atom.F... -Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] +Compiling paw_matrix_ion.F... f951: Warning: Nonexistent include directory '../include/' [-Wmissing-include-dirs] make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/paw/paw_ion_potential' @@ -81387,6 +81423,14 @@ 409 | call Pack_c_unpack(0,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop_md.F:331:32: + + 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) + | 2 +...... + 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop.F:410:32: 305 | call D3dB_cr_fft3b(1,psi_r(1,n)) @@ -81403,30 +81447,6 @@ 411 | call D3dB_r_Zero_Ends(1,dcpl_mb(tmp1(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -paw_inner_loop.F:603:41: - - 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 - | 2 -...... - 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop.F:675:25: - - 376 | > dcpl_mb(dng(1)), - | 2 -...... - 675 | > dn_cmp_smooth, - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_inner_loop_md.F:331:32: - - 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) - | 2 -...... - 331 | call ycopy(ispin*n2ft3d,0.0d0,0,dn,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:331:40: 288 | call ycopy(2*npack1*nemax,psi1,1,psi0,1) @@ -81443,6 +81463,14 @@ 356 | call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop.F:603:41: + + 491 | call paw_ovlp_S(n2(ispin),psi1,psi2) ! psi2 = S*psi1 + | 2 +...... + 603 | call paw_ovlp_S(n2(ispin),psi1,psi_r) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:403:28: 386 | > dn_cmp_smooth, @@ -81451,6 +81479,14 @@ 403 | > dcpl_mb(vh(1)), | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_inner_loop.F:675:25: + + 376 | > dcpl_mb(dng(1)), + | 2 +...... + 675 | > dn_cmp_smooth, + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). paw_inner_loop_md.F:420:32: 308 | call Pack_c_unpack(1,psi_r(1,n)) @@ -81483,14 +81519,6 @@ 722 | > dn_cmp_smooth, | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -paw_sd.F:903:40: - - 331 | call ycopy(20,0.0d0,0,E,1) - | 2 -...... - 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:538:40: 306 | call ycopy(30,0.0d0,0,E,1) @@ -81507,6 +81535,14 @@ 539 | > dcpl_mb(psi0(1)),1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +paw_sd.F:903:40: + + 331 | call ycopy(20,0.0d0,0,E,1) + | 2 +...... + 903 | call ycopy(2*npack1*nemax,0.0d0,0,dcpl_mb(psi2(1)),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). paw_cpmd.F:200:46: 200 | integer icount,it_in,it_out,icount_shift @@ -81529,8 +81565,8 @@ Compiling paw_stress.F... Compiling paw_minimizer.F... Compiling paw_cgsd_energy.F... -Compiling paw_cgminimize.F... Compiling paw_bfgsminimize.F... +Compiling paw_cgminimize.F... Compiling paw_nominimize.F... Compiling paw_sdminimize.F... Compiling paw_cgsd_noit_energy.F... @@ -81575,22 +81611,6 @@ 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)) @@ -81647,6 +81667,22 @@ 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) @@ -81689,9 +81725,9 @@ Compiling task_band.F... Compiling band_energy.F... Compiling band_noit_energy.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' Compiling band_gradient.F... Compiling band_stress.F... -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/minimizer' band_energy.F:69:51: 40 | if (.not.rtdb_get(rtdb,'nwpw:rho_use_symmetry',mt_log,1,use_sym)) @@ -81868,8 +81904,8 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/cpsd' Compiling band_sd.F... Compiling band_cpmd.F... -Compiling band_inner_loop.F... Compiling band_inner_loop_md.F... +Compiling band_inner_loop.F... band_inner_loop.F:389:72: 389 | > dte) @@ -82113,24 +82149,7 @@ Compiling integrate_kbpp_band_stress_ray.F... Compiling integrate_kbpp_band_stress_local_new.F... Compiling integrate_kbpp_band_stress_nonlocal_new.F... -Compiling HGH_band_nonlocal.F... Compiling HGH_band_local.F... -Compiling Tesseral_band.F... -Compiling Spherical_band.F... -Compiling hghpp_band.F... -Compiling rkbpp_band.F... -Compiling kbpp_e_band.F... -Compiling integrate_kbpp_e_band_nonlocal.F... -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... -Compiling kbpp_e_band_stress.F... -Compiling integrate_kbpp_e_band_stress_local.F... -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... -Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... kbpp_band_orb.F:104:48: 97 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -82224,77 +82243,14 @@ 388 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:123:27: - - 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) - | 2 -...... - 123 | 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)). -hghpp_band.F:374:23: - - 372 | call iwrite(2,psp_type,1) - | 2 - 373 | call iwrite(2,version,1) - 374 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -hghpp_band.F:377:23: - - 375 | call dwrite(2,unita,9) - | 2 - 376 | call cwrite(2,atom,2) - 377 | call dwrite(2,amass,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:378:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 378 | call dwrite(2,zv,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:395:23: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 395 | call dwrite(2,rcore,1) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -hghpp_band.F:472:25: - - 375 | call dwrite(2,unita,9) - | 2 -...... - 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)). -kbpp_e_band_stress.F:117:48: - - 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) - | 2 -...... - 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) -kbpp_e_band_stress.F:118:49: - - 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) - | 2 -...... - 118 | 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_stress.F:336:23: - - 335 | call iwrite(2,version,1) - | 2 - 336 | call iwrite(2,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Compiling HGH_band_nonlocal.F... +Compiling Tesseral_band.F... +Compiling Spherical_band.F... +Compiling hghpp_band.F... +Compiling rkbpp_band.F... +Compiling kbpp_e_band.F... +Compiling integrate_kbpp_e_band_nonlocal.F... +Compiling integrate_kbpp_e_band_nonlocal_new.F... kbpp_e_band.F:125:48: 118 | call Parallel_Brdcst_values(MASTER,msglen,zv) @@ -82343,6 +82299,56 @@ 405 | call dwrite(2,rcore,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:123:27: + + 118 | call BRDCST(9+MSGINT,psp_type,mitob(msglen),MASTER) + | 2 +...... + 123 | 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)). +hghpp_band.F:374:23: + + 372 | call iwrite(2,psp_type,1) + | 2 + 373 | call iwrite(2,version,1) + 374 | call iwrite(2,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +hghpp_band.F:377:23: + + 375 | call dwrite(2,unita,9) + | 2 + 376 | call cwrite(2,atom,2) + 377 | call dwrite(2,amass,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:378:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 378 | call dwrite(2,zv,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:395:23: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 395 | call dwrite(2,rcore,1) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +hghpp_band.F:472:25: + + 375 | call dwrite(2,unita,9) + | 2 +...... + 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_local.F... +Compiling integrate_kbpp_e_band_local_new.F... rkbpp_band.F:581:32: 581 | call ycopy(ngsize,0.0d0,0,vl,1) @@ -82406,6 +82412,36 @@ 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)). +Compiling integrate_kbpp_e_band_ray.F... +Compiling kbpp_e_band_stress.F... +Compiling integrate_kbpp_e_band_stress_local.F... +Compiling integrate_kbpp_e_band_stress_local_new.F... +kbpp_e_band_stress.F:117:48: + + 109 | call Parallel_Brdcst_values(MASTER,msglen,zv) + | 2 +...... + 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) +kbpp_e_band_stress.F:118:49: + + 111 | call Parallel_Brdcst_ivalues(MASTER,msglen,lmax0) + | 2 +...... + 118 | 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) +Compiling integrate_kbpp_e_band_stress_ray.F... +kbpp_e_band_stress.F:336:23: + + 335 | call iwrite(2,version,1) + | 2 + 336 | 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_e_band_stress_nonlocal.F... +Compiling integrate_kbpp_e_band_stress_nonlocal_new.F... rkbpp_band.F:854:72: 854 | return @@ -82574,6 +82610,13 @@ 309 | call dwrite(6,ry,1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +pspw_reformat_c_wvfnc.F:53:19: + + 52 | call iread(5,version,1) + | 2 + 53 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:169:19: 168 | call iread(5,version,1) @@ -82596,6 +82639,29 @@ 179 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_reformat_c_wvfnc.F:56:19: + + 52 | call iread(5,version,1) + | 2 +...... + 56 | call iread(5,ne,2) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_reformat_c_wvfnc.F:70:20: + + 69 | call iwrite(6,version,1) + | 2 + 70 | call iwrite(6,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_reformat_c_wvfnc.F:73:20: + + 69 | call iwrite(6,version,1) + | 2 +...... + 73 | 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_adjust.F:182:20: 178 | call iwrite(6,version,1) @@ -82612,6 +82678,22 @@ 227 | call iread(3,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +pspw_reformat_c_wvfnc.F:121:24: + + 54 | call dread(5,unita,9) + | 2 +...... + 121 | 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)). +pspw_reformat_c_wvfnc.F:125:24: + + 71 | call dwrite(6,unita,9) + | 2 +...... + 125 | call dwrite(6,dcpl_mb(cfull_out(1)),2*nfft3d_out) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). c_wvfnc_adjust.F:230:22: 168 | call iread(5,version,1) @@ -82628,6 +82710,14 @@ 248 | call dread(5,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +pspw_reformat_c_wvfnc.F:200:19: + + 52 | call iread(5,version,1) + | 2 +...... + 200 | call iread(5,ngrid,3) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) c_wvfnc_adjust.F:310:26: 180 | call dwrite(6,unita,9) @@ -82636,116 +82726,62 @@ 310 | call dwrite(6,dcpl_mb(cfull_indx),2*nfft3d) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -c_wvfnc_adjust.F:463:19: - - 168 | call iread(5,version,1) - | 2 -...... - 463 | call iread(4,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:466:19: +pspw_reformat_c_wvfnc.F:203:19: - 168 | call iread(5,version,1) + 52 | call iread(5,version,1) | 2 ...... - 466 | call iread(4,ne0,2) + 203 | call iread(5,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:419:19: +c_wvfnc_adjust.F:463:19: 168 | call iread(5,version,1) | 2 ...... - 419 | call iread(2,ngrid,3) + 463 | call iread(4,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -c_wvfnc_adjust.F:422:19: +c_wvfnc_adjust.F:466:19: 168 | call iread(5,version,1) | 2 ...... - 422 | call iread(2,nex,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:53:19: - - 52 | call iread(5,version,1) - | 2 - 53 | call iread(5,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:56:19: - - 52 | call iread(5,version,1) - | 2 -...... - 56 | call iread(5,ne,2) + 466 | call iread(4,ne0,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:70:20: +pspw_reformat_c_wvfnc.F:217:20: 69 | call iwrite(6,version,1) | 2 - 70 | call iwrite(6,ngrid,3) +...... + 217 | call iwrite(6,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:73:20: +pspw_reformat_c_wvfnc.F:220:20: 69 | call iwrite(6,version,1) | 2 ...... - 73 | call iwrite(6,ne,2) + 220 | call iwrite(6,ne,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:121:24: - - 54 | call dread(5,unita,9) - | 2 -...... - 121 | 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)). -pspw_reformat_c_wvfnc.F:125:24: - - 71 | call dwrite(6,unita,9) - | 2 -...... - 125 | call dwrite(6,dcpl_mb(cfull_out(1)),2*nfft3d_out) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). -pspw_reformat_c_wvfnc.F:200:19: +c_wvfnc_adjust.F:419:19: - 52 | call iread(5,version,1) + 168 | call iread(5,version,1) | 2 ...... - 200 | call iread(5,ngrid,3) + 419 | call iread(2,ngrid,3) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:203:19: +c_wvfnc_adjust.F:422:19: - 52 | call iread(5,version,1) + 168 | call iread(5,version,1) | 2 ...... - 203 | call iread(5,ne,2) + 422 | call iread(2,nex,2) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:217:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 217 | call iwrite(6,ngrid,3) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -pspw_reformat_c_wvfnc.F:220:20: - - 69 | call iwrite(6,version,1) - | 2 -...... - 220 | call iwrite(6,ne,2) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) pspw_reformat_c_wvfnc.F:348:19: 52 | call iread(5,version,1) @@ -83432,53 +83468,6 @@ Compiling v_cpsi_write.F... Compiling c_rho_symmetrizer.F... Compiling cpsi_printeigall.F... -cpsi_lmbda2.F:79:72: - - 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -cpsi_lmbda2.F:85:72: - - 85 | > failed) - | 1 -Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) -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) -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) -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) v_cpsi_read.F:90:22: 89 | call iread(5,version,1) @@ -83518,101 +83507,69 @@ 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)). -BGrsm.F:113:34: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -BGrsm.F:138:23: - - 83 | call ycopy(nsize,0.0d0,0,A,1) - | 2 -...... - 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)). -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: +crho_write.F:90:26: - 107 | call iwrite(6,version,1) + 89 | call iwrite(6,version,1) | 2 -...... - 319 | call iwrite(6,ne,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:449:23: +v_cpsi_write.F:92:23: - 107 | call iwrite(6,version,1) - | 2 -...... - 449 | call iwrite(6,nfft,3) + 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) -cpsi_write.F:458:23: +v_cpsi_write.F:101:23: - 107 | call iwrite(6,version,1) - | 2 + 91 | call iwrite(6,version,1) + | 2 ...... - 458 | call iwrite(6,ne,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) -cpsi_write.F:462:24: +cpsi_lmbda2.F:79:72: - 107 | call iwrite(6,version,1) - | 2 -...... - 462 | call iwrite(37,nfft,3) - | 1 + 79 | call cpsi_gen_UD(ms,nb,tmp(Bs),tmp(D)) + | 1 +Warning: Type mismatch in argument 'd' at (1); passed COMPLEX(8) to REAL(8) +cpsi_lmbda2.F:85:72: + + 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) -cpsi_write.F:465:24: +crho_read.F:110:56: - 107 | call iwrite(6,version,1) - | 2 + 101 | call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,n) + | 2 ...... - 465 | call iwrite(37,ne,2) - | 1 + 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:589:23: +BGrsm.F:113:34: - 107 | call iwrite(6,version,1) - | 2 + 83 | call ycopy(nsize,0.0d0,0,A,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: + 113 | call ycopy(nsize,0.0d0,0,dbl_mb(a_shift),1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +BGrsm.F:138:23: - 107 | call iwrite(6,version,1) - | 2 + 83 | call ycopy(nsize,0.0d0,0,A,1) + | 2 ...... - 598 | call iwrite(6,ne,2) + 138 | call ycopy(nsize,A,1,C,1) | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). cpsi_read.F:102:22: 101 | call iread(5,version,1) @@ -83716,6 +83673,85 @@ 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) c_geodesic.F:928:25: 402 | > dbl_mb(ynewshift)) @@ -84220,7 +84256,6 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' Compiling band_analysis.F... Compiling orb_pop_borb.F... -make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:161:40: 138 | if (.not. btdb_get(rtdb,id,mt_int,1,int_mb(lorb(1)+k-1))) then @@ -84245,6 +84280,7 @@ 333 | call K1dB_Vector_SumAll(2*36*nion*nemax,dcpl_mb(a(1))) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)). +make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis/APC' band_analysis.F:341:63: 341 | WRITE(luout,1510) N,SPN(SPIN),dbl_mb(sum_shift+N-1), @@ -84265,9 +84301,9 @@ 55 | 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/band/analysis' make[7]: Leaving 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' +make[6]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/band/analysis' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.a band_APC.o band_atom_Efield.o echo /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libband.a @@ -84293,9 +84329,9 @@ Making all in minimizer make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' -make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' Compiling ofpw_energy.F... Compiling task_ofpw.F... +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/minimizer' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw' Compiling ofpw_minimizer.F... Compiling ofpw_cgsd_energy.F... @@ -84413,9 +84449,40 @@ make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Compiling chi_read.F... -Compiling chi_write.F... -Compiling chi_new.F... Compiling chi_expander.F... +Compiling chi_new.F... +Compiling chi_write.F... +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) + | 2 +...... + 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_read.F:84:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 + 83 | msglen = 3 + 84 | 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) +chi_read.F:90:49: + + 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) + | 2 +...... + 90 | 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) chi_write.F:86:23: 85 | call iwrite(6,version,1) @@ -84477,37 +84544,6 @@ 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) - | 2 -...... - 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_read.F:84:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 - 83 | msglen = 3 - 84 | 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) -chi_read.F:90:49: - - 82 | call Parallel_Brdcst_ivalues(MASTER,msglen,version) - | 2 -...... - 90 | 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) make[7]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' make[7]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwpw/ofpw/lib/chi' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libofpw.lock @@ -84634,40 +84670,18 @@ Compiling scffti.F... Compiling dcftb1.F... Compiling scftb1.F... -Compiling dcftf1.F... Compiling scftf1.F... +Compiling dcftf1.F... Compiling dcfti1.F... Compiling scfti1.F... Compiling dpssb.F... Compiling spssb.F... -Compiling dpssb2.F... -Compiling dpssb3.F... Compiling spssb2.F... +Compiling dpssb2.F... Compiling spssb3.F... -Compiling spssb4.F... +Compiling dpssb3.F... Compiling dpssb4.F... -Compiling spssb5.F... -Compiling dpssb5.F... -Compiling dpssf.F... -Compiling dpssf2.F... -Compiling spssf.F... -Compiling spssf2.F... -Compiling dpssf3.F... -Compiling dpssf4.F... -Compiling spssf4.F... -Compiling spssf3.F... -Compiling spssf5.F... -Compiling dpssf5.F... -Compiling drfftb.F... -Compiling srfftb.F... -Compiling drfftf.F... -Compiling srfftf.F... -Compiling drffti.F... -Compiling srffti.F... -Compiling drftb1.F... -Compiling srftb1.F... -Compiling drftf1.F... -Compiling srftf1.F... +Compiling spssb4.F... dpssb2.F:25:41: 20 | do 103 i=2,ido,2 @@ -84684,338 +84698,357 @@ 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) -dpssf4.F:51:43: +Compiling dpssb5.F... +dpssb4.F:51:43: 34 | do 103 i=2,ido,2 | 2 ...... - 51 | ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2 + 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) -dpssf4.F:52:41: +dpssb4.F:52:41: 34 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2 + 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) -dpssf4.F:53:43: +dpssb4.F:53:43: 34 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3 + 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) -dpssf4.F:54:41: +dpssb4.F:54:41: 34 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3 + 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) -dpssf4.F:55:43: +dpssb4.F:55:43: 34 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4 + 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) -dpssf4.F:56:41: +dpssb4.F:56:41: 34 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4 + 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) -dpssf3.F:44:41: +Compiling spssb5.F... +dpssb3.F:46:41: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 44 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 46 | 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) -dpssf3.F:45:43: +dpssb3.F:47:43: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 45 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 47 | 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) -dpssf3.F:46:41: +dpssb3.F:48:41: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 48 | 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) -dpssf3.F:47:43: +dpssb3.F:49:43: - 31 | do 103 i=2,ido,2 + 33 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 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) -dpssf5.F:76:43: +scfti1.F:14:72: - 49 | do 103 i=2,ido,2 + 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 dpssf.F... +Compiling spssf.F... +Compiling dpssf2.F... +dcfti1.F:19:72: + + 19 | if (j.gt.4) ntry = ntry + 2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +dcfti1.F:18:22: + + 18 | if (j.le.4) ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling dpssf3.F... +Compiling spssf2.F... +dpssb5.F:81:43: + + 54 | do 103 i=2,ido,2 | 2 ...... - 76 | ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2 + 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) -dpssf5.F:77:41: +dpssb5.F:82:41: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 77 | ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2 + 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) -dpssf5.F:78:43: +dpssb5.F:83:43: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 78 | ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3 + 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) -dpssf5.F:79:41: +dpssb5.F:84:41: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 79 | ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3 + 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) -dpssf5.F:80:43: +dpssb5.F:85:43: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 80 | ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4 + 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) -dpssf5.F:81:41: +dpssb5.F:86:41: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4 + 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) -dpssf5.F:82:43: +dpssb5.F:87:43: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5 + 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) -dpssf5.F:83:41: +dpssb5.F:88:41: - 49 | do 103 i=2,ido,2 + 54 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5 + 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) -dpssb4.F:51:43: - - 34 | do 103 i=2,ido,2 - | 2 -...... - 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) -dpssb4.F:52:41: +Compiling spssf3.F... +Compiling dpssf4.F... +dpssf3.F:44:41: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 52 | ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2 + 44 | 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:53:43: +dpssf3.F:45:43: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 53 | ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3 + 45 | 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) -dpssb4.F:54:41: +dpssf3.F:46:41: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 54 | ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3 + 46 | 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:55:43: +dpssf3.F:47:43: - 34 | do 103 i=2,ido,2 + 31 | do 103 i=2,ido,2 | 2 ...... - 55 | ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4 + 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) -dpssb4.F:56:41: +dpssf2.F:25:41: - 34 | do 103 i=2,ido,2 + 20 | do 103 i=2,ido,2 | 2 ...... - 56 | ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4 + 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 | 1 Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dpssf2.F:25:41: +dpssf2.F:26:43: 20 | do 103 i=2,ido,2 | 2 ...... - 25 | ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2 - | 1 + 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) -dpssb3.F:46:41: +Compiling spssf4.F... +dpssf4.F:51:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 46 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 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) +dpssf4.F:52:41: + + 34 | do 103 i=2,ido,2 + | 2 +...... + 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) -dpssb3.F:47:43: +dpssf4.F:53:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 47 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 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) -dpssb3.F:48:41: +dpssf4.F:54:41: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 48 | 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) -dpssb3.F:49:43: +dpssf4.F:55:43: - 33 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 49 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 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) -dpssf2.F:26:43: +dpssf4.F:56:41: - 20 | do 103 i=2,ido,2 + 34 | do 103 i=2,ido,2 | 2 ...... - 26 | ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2 - | 1 + 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:81:43: +Compiling dpssf5.F... +Compiling spssf5.F... +Compiling drfftb.F... +dpssf5.F:76:43: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 81 | ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2 + 76 | 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:82:41: +dpssf5.F:77:41: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 82 | ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2 + 77 | 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) -dpssb5.F:83:43: +dpssf5.F:78:43: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 83 | ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3 + 78 | 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) -dpssb5.F:84:41: +dpssf5.F:79:41: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 84 | ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3 + 79 | 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) -dpssb5.F:85:43: +dpssf5.F:80:43: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 85 | ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4 + 80 | 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) -dpssb5.F:86:41: +dpssf5.F:81:41: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 86 | ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4 + 81 | 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) -dpssb5.F:87:43: +dpssf5.F:82:43: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 87 | ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5 + 82 | 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) -dpssb5.F:88:41: +dpssf5.F:83:41: - 54 | do 103 i=2,ido,2 + 49 | do 103 i=2,ido,2 | 2 ...... - 88 | ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5 + 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) -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 -dcfti1.F:19:72: - - 19 | if (j.gt.4) ntry = ntry + 2 - | ^ -Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] -dcfti1.F:18:22: - - 18 | if (j.le.4) ntry = ntryh(j) - | ^ -note: 'ntry' was declared here +Compiling srfftb.F... +Compiling drfftf.F... +Compiling srfftf.F... +Compiling drffti.F... +Compiling srffti.F... +Compiling drftb1.F... +Compiling srftb1.F... +Compiling drftf1.F... +Compiling srftf1.F... Compiling drfti1.F... -Compiling dradb2.F... Compiling srfti1.F... -Compiling sradb3.F... +Compiling dradb2.F... Compiling sradb2.F... Compiling dradb3.F... -Compiling sradb4.F... -Compiling dradb4.F... dradb2.F:33:44: 28 | do i = 1, (ido - 1)/2 @@ -85024,7 +85057,6 @@ 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 dradb5.F... dradb2.F:34:46: 28 | do i = 1, (ido - 1)/2 @@ -85033,29 +85065,19 @@ 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 sradb5.F... -Compiling dradbg.F... -Compiling dradf2.F... -Compiling sradbg.F... -Compiling sradf2.F... -Compiling dradf3.F... -Compiling sradf3.F... -Compiling dradf4.F... -dradf2.F:29:44: +Compiling sradb3.F... +Compiling dradb4.F... +srfti1.F:16:72: - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) -dradf2.F:30:46: + 16 | 103 ntry = ntry+2 + | ^ +Warning: 'ntry' may be used uninitialized [-Wmaybe-uninitialized] +srfti1.F:14:10: - 28 | do i = 1, ((ido - 1)/2) - | 2 - 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) - 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) + 14 | 102 ntry = ntryh(j) + | ^ +note: 'ntry' was declared here +Compiling sradb4.F... dradb3.F:46:44: 33 | do i = 1, ((ido - 1)/2) @@ -85088,18 +85110,7 @@ 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) -Compiling sradf4.F... -Compiling dradf5.F... -Compiling sradf5.F... -Compiling dradfg.F... -dradb5.F:71:44: - - 44 | do i = 1, ((ido - 1)/2) - | 2 -...... - 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 - | 1 -Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +Compiling dradb5.F... dradb4.F:54:44: 37 | do i = 1, ((ido - 1)/2) @@ -85148,6 +85159,18 @@ 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 sradb5.F... +Compiling dradbg.F... +Compiling sradbg.F... +Compiling dradf2.F... +dradb5.F:71:44: + + 44 | do i = 1, ((ido - 1)/2) + | 2 +...... + 71 | ch(i*2,k,2) = wa1(i*2-1)*dr2 - wa1(i*2)*di2 + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) dradb5.F:72:46: 44 | do i = 1, ((ido - 1)/2) @@ -85204,16 +85227,10 @@ 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) -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 sradf2.F... +Compiling dradf3.F... +Compiling sradf3.F... +Compiling dradf4.F... dradf3.F:32:44: 31 | do i = 1, ((ido - 1)/2) @@ -85245,7 +85262,22 @@ 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 sradfg.F... +Compiling sradf4.F... +dradf2.F:29:44: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + | 1 +Warning: Array reference at (1) out of bounds (2 > 1) in loop beginning at (2) +dradf2.F:30:46: + + 28 | do i = 1, ((ido - 1)/2) + | 2 + 29 | tr2 = wa1(i*2-1)*cc(i*2,k,2) + wa1(i*2)*cc(1+i*2,k,2) + 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) dradf4.F:36:44: 35 | do i = 1, ((ido - 1)/2) @@ -85293,6 +85325,8 @@ 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 dradf5.F... +Compiling sradf5.F... dradf5.F:41:44: 40 | do i = 1, ((ido - 1)/2) @@ -85356,6 +85390,8 @@ 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 dradfg.F... +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 @@ -85369,12 +85405,12 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/fft/pfft1.0/pfft' Compiling blktrn.F... -Compiling drain.F... Compiling fillup.F... +Compiling drain.F... Compiling mapfil.F... Compiling mapchk.F... -Compiling xstop.F... Compiling prlst2.F... +Compiling xstop.F... Compiling pairup.F... Compiling gexit.F... Compiling igdiff.F... @@ -85388,8 +85424,8 @@ Compiling chk3d.F... Compiling mfftc1.F... Compiling mfftr1.F... -Compiling mrfftr.F... Compiling mcfftr.F... +Compiling mrfftr.F... Compiling pfft1i.F... Compiling pfft1.F... Compiling wrkspc2.F... @@ -85444,12 +85480,12 @@ Compiling ana_define.F... Compiling ana_diel.F... Compiling ana_esppt.F... -Compiling ana_groups.F... Compiling ana_finish.F... +Compiling ana_groups.F... Compiling ana_hbond.F... Compiling ana_index.F... -Compiling ana_init.F... Compiling ana_inirms.F... +Compiling ana_init.F... Compiling ana_initx.F... Compiling ana_input.F... Compiling ana_pltgrd.F... @@ -85461,42 +85497,6 @@ Compiling ana_rdtop.F... Compiling ana_report.F... Compiling ana_rmsdev.F... -Compiling ana_rtdbin.F... -Compiling ana_select.F... -Compiling ana_sizref.F... -Compiling ana_tag.F... -Compiling ana_task.F... -Compiling ana_torsion.F... -Compiling ana_wtfram.F... -Compiling ana_wthdr.F... -Compiling ana_wrtpdb.F... -Compiling ana_wrtxyz.F... -Compiling ana_xaver.F... -Compiling ana_covar.F... -Compiling analyz.F... -ana_rdtop.F:165:29: - - 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) - | 2 - 164 | if(ltop) then - 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_tag.F:124:29: - - 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) - | 2 - 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). -ana_pltgrd.F:159:29: - - 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) - | 2 - 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) - 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_define.F:90:29: 89 | call ga_brdcst(mag_d06,ndef,ma_sizeof(mt_int,1,mt_byte),0) @@ -85512,13 +85512,9 @@ 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) -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_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) @@ -85529,6 +85525,61 @@ 71 | real*8 ctime,ptime,dtime,timi,timf | ^ note: 'timf' was declared here +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)). +ana_rdtop.F:165:29: + + 163 | call ga_brdcst(mag_d02,ltop,ma_sizeof(mt_log,1,mt_byte),0) + | 2 + 164 | if(ltop) then + 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)). +Compiling ana_tag.F... +Compiling ana_task.F... +Compiling ana_torsion.F... +ana_pltgrd.F:159:29: + + 157 | call ga_brdcst(mag_d01,x,3*nsa*ma_sizeof(mt_dbl,1,mt_byte),0) + | 2 + 158 | call ga_brdcst(mag_d02,xmin,3*ma_sizeof(mt_dbl,1,mt_byte),0) + 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)). +Compiling ana_wtfram.F... +Compiling ana_wthdr.F... +Compiling ana_wrtpdb.F... +Compiling ana_wrtxyz.F... +Compiling ana_xaver.F... +Compiling ana_covar.F... +ana_tag.F:124:29: + + 123 | call ga_brdcst(mag_d06,byte_mb(i_tag),48*nsa,0) + | 2 + 124 | call ga_brdcst(mag_d06,dbl_mb(i_tag),16*nsa,0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/CHARACTER(*)). +Compiling analyz.F... +ana_task.F:1004:72: + + 1004 | + 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) +ana_task.F:1234:72: + + 1234 | + 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) +ana_task.F:1303:72: + + 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) ana_groups.F:424:24: 424 | real*8 xa(3),xb(3),xc(3) @@ -85551,21 +85602,6 @@ 424 | real*8 xa(3),xb(3),xc(3) | ^ Warning: 'xa[1]' is used uninitialized [-Wuninitialized] -ana_task.F:1004:72: - - 1004 | + 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) -ana_task.F:1234:72: - - 1234 | + 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) -ana_task.F:1303:72: - - 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) make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/analyz' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libanalyze.lock @@ -85578,8 +85614,8 @@ Making libraries in nwmd make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/nwmd' -Compiling md_start.F... Compiling nwmd.F... +Compiling md_start.F... Compiling md_input.F... Compiling md_main.F... Compiling md_finish.F... @@ -85785,10 +85821,10 @@ Compiling cf_forces.F... Compiling cf_forcep.F... Compiling cf_hopping.F... -Compiling cf_induce.F... Compiling cf_init.F... -Compiling cf_main.F... +Compiling cf_induce.F... Compiling cf_list.F... +Compiling cf_main.F... Compiling cf_pairs.F... Compiling cf_pbc.F... Compiling cf_rdgeom.F... @@ -85796,17 +85832,8 @@ Compiling cf_grid.F... Compiling cf_rdtop.F... Compiling cf_uhop.F... -Compiling pme_fft.F... Compiling pme_init.F... -Compiling pme_grid.F... -cf_rdgeom.F:162:28: - - 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) - | 2 -...... - 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 pme_fft.F... cf_rdtop.F:356:28: 321 | call ga_brdcst(mcf_01,idata,20*numbi,0) @@ -85823,6 +85850,15 @@ 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_grid.F... +cf_rdgeom.F:162:28: + + 131 | call ga_brdcst(mcf_01,idata,16*numbi,0) + | 2 +...... + 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)). pme_grid.F:522:49: 361 | + jlsl+maxy-1,grid(minx,miny,k),mgrx) @@ -86063,6 +86099,78 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/space' Compiling sp_init.F... Compiling sp_main.F... +sp_main.F:3870:15: + + 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) + | 2 +...... + 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:3397:7: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3397:23: + + 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) + | 2 +...... + 3397 | + iwz(indexw),mwm,1,handle_iw) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:51: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:3254:69: + + 3249 | + fw(nwmloc+1,1,1,1),mwm,one) + | 2 +...... + 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +sp_main.F:2895:7: + + 2880 | + isga(ndxda+1),msa) + | 2 +...... + 2895 | + xs(ndxda+1,1),msa) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:2187:7: + + 2180 | + iwl(indexw,1),mwm,handle_iw) + | 2 +...... + 2187 | + xw(indexw,1,1),mwm,handle_w) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:706:43: + + 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) + | 2 +...... + 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +sp_main.F:1986:26: + + 1986 | call ga_igop(msp_23,nfold,1,'+') + | 1 +...... + 3585 | call ga_igop(msp_14,nlst,2*npp,'+') + | 2 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) sp_init.F:4070:54: 4057 | call ga_put(ga_ip,ilp,ihp,jlp,jhp,ipl,mbox) @@ -86158,78 +86266,6 @@ 2240 | call ga_acc(ga_iwz,il,ih,1,1,iwz,mwm,1) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3870:15: - - 3726 | call ga_brdcst(msp_16,nen(1,1),np*intsiz,0) - | 2 -...... - 3870 | + (msp_19,boxsiz,ma_sizeof(mt_dbl,3*maxbox,mt_byte),0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:3397:7: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3397:23: - - 3391 | + fw(indexw,1,1,1),mwm,one,handle_fw) - | 2 -...... - 3397 | + iwz(indexw),mwm,1,handle_iw) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:51: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:3254:69: - - 3249 | + fw(nwmloc+1,1,1,1),mwm,one) - | 2 -...... - 3254 | call ga_acc(ga_iwz,il+jwfr-1,il+jwto-1,jl,jl,iwz(nwmloc+1),mwm,1) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -sp_main.F:2895:7: - - 2880 | + isga(ndxda+1),msa) - | 2 -...... - 2895 | + xs(ndxda+1,1),msa) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:2187:7: - - 2180 | + iwl(indexw,1),mwm,handle_iw) - | 2 -...... - 2187 | + xw(indexw,1,1),mwm,handle_w) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:706:43: - - 694 | call ga_put(ga_ip,il,ih,jl,jh,ipl,mbox) - | 2 -...... - 706 | call ga_put(ga_w,il,ih,jl,jl+3*mwa-1,xw,mwm) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -sp_main.F:1986:26: - - 1986 | call ga_igop(msp_23,nfold,1,'+') - | 1 -...... - 3585 | call ga_igop(msp_14,nlst,2*npp,'+') - | 2 -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-mpich/src/space' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libspace.a sp_init.o sp_main.o @@ -86241,19 +86277,19 @@ Making libraries in drdy make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/drdy' Compiling atsym.F... -Compiling drdy_input.F... Compiling drdy.F... +Compiling drdy_input.F... +Compiling Input_for_drdy.F... Compiling drdy_synch.F... Compiling read_drdy_rtdb.F... -Compiling ratoms.F... -Compiling Input_for_drdy.F... Compiling rgener.F... -Compiling rpath.F... +Compiling ratoms.F... Compiling rstat.F... +Compiling rpath.F... +Compiling rgeom.F... Compiling rgsad.F... -Compiling drdy_sort.F... Compiling rphwrt.F... -Compiling rgeom.F... +Compiling drdy_sort.F... Compiling react.F... Compiling potset_nwchem.F... Compiling trans.F... @@ -86261,35 +86297,43 @@ Compiling drdy_center.F... Compiling rotx.F... Compiling moiten.F... +drdy_input.F:113:55: + + 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) + | 2 +...... + 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 pot2.F... -Compiling rotg.F... Compiling rotmat.F... +Compiling rotg.F... Compiling rotf.F... Compiling restor.F... -Compiling react2.F... Compiling drdy_nwc_get.F... +Compiling react2.F... Compiling saddle.F... Compiling setpth.F... Compiling diagf.F... -Compiling mxlneq.F... Compiling pmlqsp.F... +Compiling mxlneq.F... +Compiling pmclqa.F... Compiling path.F... Compiling path2.F... -Compiling pmclqa.F... -Compiling euler.F... Compiling pot1.F... +Compiling euler.F... Compiling pmlqa.F... Compiling dsdt.F... -Compiling pmcube.F... Compiling rsp.F... -drdy_input.F:113:55: - - 110 | if (.not. rtdb_put(rtdb,'drdy:autosym',mt_log,1,oautosym)) - | 2 -...... - 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 pmcube.F... +Compiling fdiag.F... +Compiling potsp.F... +Compiling projct.F... +Compiling pythag.F... +Compiling getstr.F... +Compiling io.F... +Compiling sumout.F... +Compiling wfiles.F... drdy_nwc_get.F:24:55: 16 | if (.not.rtdb_get(rtdb,'task:status', mt_log, 1, task_status)) @@ -86298,15 +86342,7 @@ 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 projct.F... -Compiling potsp.F... -Compiling fdiag.F... -Compiling pythag.F... -Compiling getstr.F... -Compiling sumout.F... Compiling nwc_gen.F... -Compiling io.F... -Compiling wfiles.F... nwc_gen.F:78:59: 74 | if (.not. rtdb_get(my_rtdb,'drdy:autosym',mt_log,1,oautosym)) @@ -86401,38 +86437,26 @@ make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/vscf' Making libraries in qmmm make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmmm' -Compiling task_qmmm_gradient.F... Compiling qmmm.F... +Compiling task_qmmm_gradient.F... Compiling mm_interface.F... Compiling qmmm_link.F... Compiling qmmm_data.F... Compiling qmmm_lbfgsb.F... Compiling qmmm_utils.F... Compiling task_qmmm_energy.F... -Compiling qmmm_check_forces.F... Compiling qmmm_main.F... +Compiling qmmm_check_forces.F... Compiling qmmm_bq.F... Compiling qmmm_esp.F... Compiling qmmm_cons.F... Compiling qmmm_geom.F... +Compiling qmmm_bq_data.F... Compiling task_qmmm_dynamics.F... Compiling qmmm_output.F... -Compiling qmmm_bq_data.F... -Compiling task_qmmm_optimize.F... Compiling mm_utils.F... +Compiling task_qmmm_optimize.F... Compiling qmmm_input.F... -Compiling qmmm_pes.F... -Compiling qmmm_property.F... -Compiling task_qmmm_fep.F... -Compiling task_qmmm_abc.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))) @@ -86446,6 +86470,40 @@ 322 | + call errquit( pname//'Failed to deallocate memory') | 1 Warning: Missing actual argument for argument '_formal_6' at (1) +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)). +Compiling qmmm_pes.F... +Compiling qmmm_property.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)). +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_input.F:550:44: 550 | if (.not.rtdb_put(rtdb,tag,mt_int,1,itok)) @@ -86467,30 +86525,45 @@ 627 | > call errquit(pname," spring",0,INPUT_ERR) | 1 Warning: More actual than formal arguments in procedure call at (1) -qmmm_bq.F:66:34: +qmmm_data.F:111:72: - 42 | > mt_dbl,3*n,c)) - | 2 + 111 | + call errquit(pname//'failed to get bqzone from mm',0) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) +qmmm_data.F:126:43: + + 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then + | 2 ...... - 66 | > mt_int,1,0)) - | 1 + 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_optimize.F:173:32: +qmmm_data.F:127:45: - 166 | > mt_dbl,1,etol)) - | 2 + 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) + | 2 ...... - 173 | > mt_int,1,nregion)) - | 1 + 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)). -task_qmmm_energy.F:1051:32: +qmmm_check_forces.F:100:56: - 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) - | 2 + 47 | > mt_int,1,nregion)) + | 2 ...... - 1051 | > mt_int,1,nregion)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 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 task_qmmm_fep.F... +Compiling task_qmmm_abc.F... +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)). task_qmmm_gradient.F:283:50: 126 | $ numerical)) numerical = .false. @@ -86515,46 +86588,14 @@ 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)). -task_qmmm_energy.F:604:54: - - 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) - | 1 -...... - 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)). -task_qmmm_optimize.F:687:28: - - 166 | > mt_dbl,1,etol)) - | 2 -...... - 687 | + 2,rb)) - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -task_qmmm_optimize.F:608:58: +qmmm_output.F:70:43: - 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) - | 1 + 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then + | 1 ...... - 767 | + 1,r)) - | 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)). -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)). -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_utils.F:105:72: 105 | do i=1,im @@ -86565,37 +86606,37 @@ 101 | integer im | ^ note: 'im' was declared here -qmmm_output.F:70:43: +task_qmmm_optimize.F:173:32: - 70 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 147 | if (.not.rtdb_get(irtdb,'qmmm:uqmatm',mt_dbl,1,eatoms)) - | 2 + 173 | > mt_int,1,nregion)) + | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -task_qmmm_abc.F:355:34: +task_qmmm_optimize.F:687:28: - 250 | > mt_dbl,1,eref)) then - | 2 + 166 | > mt_dbl,1,etol)) + | 2 ...... - 355 | $ mt_log,1,oesp)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:369:62: + 687 | + 2,rb)) + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) +task_qmmm_optimize.F:608:58: - 268 | > mt_dbl,1,eref)) - | 2 + 608 | if (.not. rtdb_put(rtdb,'driver:nptopt',mt_int,1,maxiter)) + | 1 ...... - 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -task_qmmm_abc.F:119:11: + 767 | + 1,r)) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +qmmm_cons.F:230:28: - 119 | > fn, - | 1 + 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) + | 2 ...... - 295 | call ga_brdcst(msg_qmmm_misc,ostatus, - | 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_fep.F:1000:58: @@ -86613,6 +86654,14 @@ 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_energy.F:1051:32: + + 1024 | if (.not. rtdb_get(rtdb, 'qmmm:active_region', mt_log,1,oregion)) + | 2 +...... + 1051 | > mt_int,1,nregion)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). task_qmmm_fep.F:60:32: 60 | > mt_int,1,nregion)) @@ -86629,50 +86678,53 @@ 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_dynamics.F:110:28: +task_qmmm_energy.F:604:54: - 102 | > mt_int,1,nregion)) - | 2 + 604 | if(.not.rtdb_put(rtdb,'qmmm:readesp',mt_log,1,.true.)) + | 1 ...... - 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: + 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:182:36: - 44 | if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .false.)) - | 1 + 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) + | 2 ...... - 265 | + 1,r)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). -qmmm_data.F:111:72: + 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: - 111 | + call errquit(pname//'failed to get bqzone from mm',0) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) -qmmm_data.F:126:43: + 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)). +task_qmmm_abc.F:355:34: - 33 | if(.not.rtdb_get(irtdb,'charge',mt_dbl,1,qcharge)) then - | 2 + 250 | > mt_dbl,1,eref)) then + | 2 ...... - 126 | if (.not.rtdb_get(irtdb,tag,mt_int,1,bq_exclude)) then - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -qmmm_data.F:127:45: + 355 | $ mt_log,1,oesp)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:369:62: - 95 | if (.not.rtdb_put(irtdb,"qmmm:uqmatm",mt_dbl,1,eatoms)) - | 2 + 268 | > mt_dbl,1,eref)) + | 2 ...... - 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_cons.F:230:28: + 369 | if (.not. rtdb_put(rtdb, 'qmmm:active_region', mt_log,1,.true.)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/REAL(8)). +task_qmmm_abc.F:119:11: - 89 | if (.not. rtdb_get(irtdb,'qmmm:fixsolvent',mt_log,1,fixw)) - | 2 + 119 | > fn, + | 1 ...... - 230 | + mt_int,nr,int_mb(i_ires))) - | 1 + 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_fep.F:828:72: @@ -86694,22 +86746,6 @@ 786 | integer in,nf,nf0 | ^ note: 'nf0' was declared here -qmmm_esp.F:182:36: - - 90 | if(.not.rtdb_put(rtdb,'esp:newgrd',mt_int,1,1)) - | 2 -...... - 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: - - 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)). qmmm_bq_data.F:66:26: 66 | call errquit(pname,"unknown option for charge expand",0,0) @@ -86961,8 +86997,8 @@ make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Compiling qmd_init.F... -Compiling qmd_main.F... Compiling qmd_driver.F... +Compiling qmd_main.F... Compiling qmd_input.F... Compiling qmd_start.F... Compiling task_qmd.F... @@ -86980,24 +87016,6 @@ Compiling qmd_nucl_pos.F... Compiling qmd_nucl_vel.F... Compiling qmd_read_rst.F... -Compiling qmd_gamdev.F... -Compiling qmd_sumno.F... -Compiling qmd_fix_momentum.F... -Compiling qmd_freeze_inactive.F... -Compiling qmd_cavity.F... -Compiling qmd_energy.F... -Compiling qmd_coup.F... -Compiling qmd_move_civecs.F... -Compiling qmd_elec_prop.F... -Compiling qmd_tdks_enmo.F... -Compiling qmd_tddft_enmo.F... -Compiling qmd_namd_init.F... -Compiling qmd_namd_input.F... -Compiling qmd_coords_vels.F... -Compiling qmd_set_den.F... -Compiling qmd_civecs_read.F... -Compiling qmd_property.F... -Compiling qmd_ext.F... qmd_gradient.F:43:51: 41 | if(.not.rtdb_get(rtdb,'task:gradient',mt_dbl,3*nat,g)) @@ -87006,22 +87024,14 @@ 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: +qmd_init.F:86:55: - 132 | if(.not.rtdb_get(rtdb,'qmd:cavity',mt_log,1,do_cavity)) - | 2 + 78 | if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init)) + | 2 ...... - 135 | if(.not.rtdb_get(rtdb,'qmd:cavity_axis',mt_dbl,3,cavity_axis)) + 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) (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) +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)) @@ -87038,6 +87048,47 @@ 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)). +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) +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_gamdev.F... +Compiling qmd_sumno.F... +Compiling qmd_fix_momentum.F... +Compiling qmd_freeze_inactive.F... +Compiling qmd_cavity.F... +Compiling qmd_energy.F... +Compiling qmd_coup.F... +Compiling qmd_move_civecs.F... +Compiling qmd_elec_prop.F... +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... +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)). qmd_tdks_enmo.F:302:49: 294 | if(.not. rtdb_put(rtdb,'dft:swap alpha',mt_int,2,swap)) @@ -87054,14 +87105,6 @@ 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)). -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_namd_input.F:46:52: 41 | if (.not.rtdb_put(rtdb,'qmd:dt_elec',mt_dbl,1,dt_elec)) @@ -87078,14 +87121,7 @@ 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)). -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_ext.F... make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/qmd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libqmd.lock @@ -87380,10 +87416,48 @@ Compiling tce_mo2e.F... Compiling tce_mo1e_offset.F... Compiling tce_mo2e_offset.F... +get_block.F:21:17: + + 21 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_e_offset.F... Compiling tce_guess_t1.F... +put_block.F:64:72: + + 64 | filename = filenames(j) + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +put_block.F:21:17: + + 21 | integer i,j + | ^ +note: 'j' was declared here +tce_tile.F:207:50: + + 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then + | 2 +...... + 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 tce_guess_t2.F... Compiling tce_zero.F... +deletefile.F:131:12: + + 131 | if (j.lt.nfiles) then + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] +deletefile.F:22:17: + + 22 | integer i,j + | ^ +note: 'j' was declared here +add_block.F:29:17: + + 29 | integer i,j + | ^ +Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_print_x1.F... Compiling tce_print_x2.F... Compiling tce_residual_t1.F... @@ -87406,24 +87480,8 @@ Compiling sym_abelian_axis.F... Compiling tce_mod1_new.F... Compiling tce_mod1_offset_new.F... -Compiling tce_eom_tidy.F... Compiling tce_eom_init.F... -Compiling tce_eom_xdiagon.F... -get_block.F:21:17: - - 21 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_t1_offset.F... -Compiling tce_eom_ydiagon.F... -tce_tile.F:207:50: - - 175 | if (rtdb_get(rtdb,'tce:tilesize',mt_int,1,jsize)) then - | 2 -...... - 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 tce_eom_tidy.F... tce_mod1_new.F:173:24: 89 | if (debugprint) call ga_print(g_aod1) @@ -87432,36 +87490,14 @@ 173 | call ga_print(d_mod1) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -put_block.F:64:72: - - 64 | filename = filenames(j) - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -put_block.F:21:17: - - 21 | integer i,j - | ^ -note: 'j' was declared here +Compiling tce_eom_xdiagon.F... +Compiling tce_eom_ydiagon.F... +Compiling tce_t1_offset.F... Compiling tce_t2_offset.F... Compiling tce_t3_offset.F... Compiling tce_t4_offset.F... -deletefile.F:131:12: - - 131 | if (j.lt.nfiles) then - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] -deletefile.F:22:17: - - 22 | integer i,j - | ^ -note: 'j' was declared here Compiling tce_x1_offset.F... Compiling tce_x2_offset.F... -add_block.F:29:17: - - 29 | integer i,j - | ^ -Warning: 'j' may be used uninitialized [-Wmaybe-uninitialized] Compiling tce_x3_offset.F... Compiling tce_x4_offset.F... Compiling tce_y1_offset.F... @@ -87470,26 +87506,30 @@ Compiling tce_y4_offset.F... Compiling tce_mbpt2.F... Compiling tce_restricted.F... -Compiling get_hash_block.F... Compiling tce_hash.F... +Compiling get_hash_block.F... Compiling put_hash_block.F... Compiling add_hash_block.F... Compiling tce_residual_t3a.F... Compiling tce_t3a_offset.F... Compiling tce_x3a_offset.F... Compiling tce_cholesky.F... -Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky.F... +Compiling tce_ao2e_cholesky_2d.F... Compiling tce_ao2e_cholesky_4d.F... +tce_tile.F:357:72: + + 357 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_tile.F:68:23: + + 68 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here Compiling e2_offset_2_offset.F... Compiling get_block_ind.F... -Compiling tce_hash_ind.F... Compiling get_block_ind_sf.F... -Compiling tce_mo2e_offset_intorb.F... -Compiling tce_mo2e_offset_size.F... -Compiling tce_mo2e_trans.F... -Compiling atpart_nalength.F... -Compiling tce_mo2e_zones_4a_disk_ga.F... tce_cholesky.F:58:53: 50 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then @@ -87498,6 +87538,12 @@ 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_hash_ind.F... +Compiling tce_mo2e_offset_intorb.F... +Compiling tce_mo2e_offset_size.F... +Compiling tce_mo2e_trans.F... +Compiling atpart_nalength.F... +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... Compiling tce_restart.F... @@ -87506,21 +87552,8 @@ Compiling tce_dens_hh_offset.F... Compiling tce_dens_hp_offset.F... Compiling tce_dens_pp_offset.F... -Compiling get_mo_rdm_hp.F... -Compiling get_mo_rdm_hh.F... Compiling tce_dens_ph_offset.F... -Compiling get_mo_rdm_ph.F... -Compiling get_mo_rdm_pp.F... -Compiling ao_rdm_write.F... -Compiling tce_prop_start.F... -Compiling tce_fourindex_driver.F... -Compiling tce_diagnose_t1.F... -Compiling tce_property.F... -Compiling tce_fock_create.F... -Compiling tce_multipole_create.F... -Compiling tce_fourindex_cleanup.F... -Compiling tce_reference_check.F... -Compiling tce_fock_destroy.F... +Compiling get_mo_rdm_hh.F... tce_mo2e_offset_intorb.F:141:72: 141 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87571,7 +87604,11 @@ 21 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_multipole_destroy.F... +Compiling get_mo_rdm_hp.F... +Compiling get_mo_rdm_ph.F... +Compiling get_mo_rdm_pp.F... +Compiling ao_rdm_write.F... +Compiling tce_prop_start.F... get_block_ind.F:200:72: 200 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87632,40 +87669,10 @@ 59 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here -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_create_t1.F... -Compiling tce_create_t3.F... -Compiling tce_create_t2.F... -Compiling tce_create_t4.F... -Compiling tce_create_x1.F... -Compiling tce_create_x4.F... -Compiling tce_create_x2.F... -Compiling tce_create_x3.F... -Compiling tce_create_y1.F... -Compiling tce_create_y2.F... -Compiling tce_create_y3.F... -Compiling tce_create_y4.F... -Compiling tce_clone_x2.F... -Compiling tce_clone_x1.F... -Compiling tce_clone_x3.F... -Compiling tce_clone_x4.F... -Compiling tce_clone_y1.F... -Compiling tce_clone_y2.F... -Compiling tce_clone_y3.F... -Compiling tce_clone_y4.F... -Compiling tce_t1_offset_new.F... -Compiling tce_t2_offset_new.F... -tce_reference_check.F:43:53: - - 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 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_property.F... +Compiling tce_diagnose_t1.F... +Compiling tce_fourindex_driver.F... +Compiling tce_fock_create.F... tce_mo2e_offset_intorb.F:597:72: 597 | int_mb(k_a_offset+4*(length1+1)+ipos)=g1a @@ -87716,24 +87723,12 @@ 471 | INTEGER size_last | ^ note: 'size_last' was declared here -Compiling tce_t4_offset_new.F... -Compiling tce_t3_offset_new.F... -Compiling tce_x2_offset_new.F... -Compiling tce_x1_offset_new.F... -Compiling tce_x3_offset_new.F... -Compiling tce_x4_offset_new.F... -Compiling tce_y1_offset_new.F... -Compiling tce_y2_offset_new.F... -Compiling tce_y3_offset_new.F... -Compiling tce_ccsd_driver.F... -Compiling tce_y4_offset_new.F... -Compiling tce_ccsdt_driver.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_ccsdtq_lambda_driver.F... +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_mo2e_zones_4a_disk_ga.F:574:72: 574 | key_end(i)=ibuba @@ -87744,6 +87739,27 @@ 78 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +tce_reference_check.F:43:53: + + 35 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 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_create_t2.F... +Compiling tce_create_t3.F... +Compiling tce_create_t4.F... +tce_mo2e_zones_4a_disk_ga_chop.F:580:72: + + 580 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop.F:84:34: + + 84 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here get_block_ind_sf.F:188:72: 188 | 1 int_mb(k_spin+g1b-1)+int_mb(k_spin+g2b-1) @@ -87804,26 +87820,56 @@ 45 | integer key_ix,nkey,first_h,second_h | ^ note: 'second_h' was declared here +Compiling tce_create_x1.F... +Compiling tce_create_x2.F... +Compiling tce_create_x3.F... +Compiling tce_create_x4.F... +Compiling tce_create_y1.F... +Compiling tce_create_y2.F... +Compiling tce_create_y3.F... +Compiling tce_create_y4.F... +Compiling tce_clone_x1.F... +Compiling tce_clone_x2.F... +Compiling tce_clone_x3.F... +make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Compiling tce_clone_x4.F... +make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/include' +Making all in diis +Compiling tce_clone_y1.F... +make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +Compiling tce_clone_y2.F... +Compiling tce_clone_y3.F... +Compiling tce_clone_y4.F... +Compiling tce_t1_offset_new.F... +Compiling tce_t2_offset_new.F... +Compiling tce_t3_offset_new.F... +Compiling tce_t4_offset_new.F... +Compiling tce_x1_offset_new.F... +Compiling tce_x2_offset_new.F... +Compiling tce_x3_offset_new.F... +Compiling tce_x4_offset_new.F... +Compiling tce_y1_offset_new.F... +Compiling tce_y2_offset_new.F... +Compiling tce_y3_offset_new.F... +Compiling tce_y4_offset_new.F... +Compiling tce_ccsd_driver.F... +Compiling tce_ccsdt_driver.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_ccsdtq_lambda_driver.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_ccsd_lambda_response_driver.F... Compiling tce_ccsdtq_symm_polar.F... +Compiling tce_ccsd_lambda_response_driver.F... Compiling tce_ccsd_asym_polar.F... -Compiling tce_ao2e_new.F... Compiling tce_ccsd_hyperpolar.F... -tce_tile.F:357:72: - - 357 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile.F:68:23: - - 68 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here +Compiling tce_ao2e_new.F... Compiling tce_mo2e_new.F... Compiling tce_tile_new.F... Compiling tce_init_new.F... @@ -87837,28 +87883,6 @@ Compiling tce_mo2e_incore_2eorb_split.F... Compiling tce_mo2e_hybrid_2eorb_split.F... Compiling tce_mo2e_offset_intorb_hybrid.F... -Compiling tce_mo2e_2emet3.F... -Compiling tce_mo2e_2emet3_n5.F... -Compiling tce_mo2e_2emet4.F... -Compiling tce_mo2e_2emet4_n5.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_mo2e_zones_4a_disk_ga_chop.F:580:72: - - 580 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop.F:84:34: - - 84 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here tce_init_new.F:121:51: 78 | if (.not.rtdb_get(rtdb,'dft:skeleton',mt_log,1,oskel)) then @@ -87899,18 +87923,45 @@ 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_2emet3.F... +Compiling tce_mo2e_2emet3_n5.F... +Compiling tce_mo2e_2emet4.F... +Compiling tce_mo2e_2emet4_n5.F... Compiling get_hash_block_ma.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 ccsd_energy_loc.F... Compiling cc2_energy.F... +tce_init_new.F:602:10: + + 602 | if (rohf) nmo(2) = nmo(1) + | ^ +Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] +tce_init_new.F:42:18: + + 42 | logical rohf + | ^ +note: 'rohf' was declared here Compiling ccsd_lambda.F... Compiling ccsd_lr_alpha.F... Compiling ccsd_qr_beta.F... Compiling tce_dgeev.F... -Compiling tensor_read_write.F... -Compiling tce_schmidt.F... -Compiling tce_diis_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_act.F... -Compiling tce_mo2e_zones_4a_disk_ga_chop_act.F... tce_dgeev.F:402:72: 402 | WORK( 1 ) = MAXWRK @@ -87921,62 +87972,49 @@ 124 | $ MAXB, MAXWRK, MINWRK, NOUT | ^ note: 'maxwrk' was declared here -tensor_read_write.F:129:39: - - 95 | k = eaf_write(unitn, offset, max_ioprocs, - | 2 -...... - 129 | k = eaf_write(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)). -tensor_read_write.F:302:38: - - 275 | k = eaf_read(unitn, offset, max_ioprocs_r, - | 2 -...... - 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_t2a_offset.F... -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... -Compiling tce_eom_xguess.F... -Compiling tce_eom_yguess.F... -Compiling ma_transpose.F... -tce_tile_new.F:451:72: +Compiling tce_schmidt.F... +tce_tile_new.F:750:72: - 451 | oatiles(1)=nblocks_a + 750 | oatiles(1)=nblocks_a | ^ Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:387:23: +tce_tile_new.F:686:23: - 387 | integer nblocks_a,nblocks_ia + 686 | integer nblocks_a,nblocks_ia | ^ note: 'nblocks_a' was declared here -tce_init_new.F:602:10: +tce_mo2e_2emet3.F:572:72: - 602 | if (rohf) nmo(2) = nmo(1) - | ^ -Warning: 'rohf' may be used uninitialized [-Wmaybe-uninitialized] -tce_init_new.F:42:18: + 572 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet3.F:76:34: - 42 | logical rohf - | ^ -note: 'rohf' was declared here -make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' + 76 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet3_n5.F:602:72: 602 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:578:72: + + 578 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_2emet4.F:82:34: + + 82 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here tce_mo2e_2emet3_n5.F:76:34: 76 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here +Compiling tensor_read_write.F... +Compiling tce_diis_act.F... tce_mo2e_2emet4_n5.F:578:72: 578 | key_end(i)=ibuba @@ -87987,51 +88025,76 @@ 82 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -new_ga4ind_N5.F:2049:39: +Compiling tce_mo2e_zones_4a_disk_ga_act.F... +tensor_read_write.F:129:39: - 2049 | call n4ind_transp(buf,dbl_mb(k_work1),nalength, + 95 | k = eaf_write(unitn, offset, max_ioprocs, + | 2 +...... + 129 | k = eaf_write(unitn, offset, dbl_mb(k_aux),lgth) | 1 -Warning: Rank mismatch in argument 'k_4a' at (1) (rank-1 and scalar) -tce_mo2e_2emet4.F:578:72: +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tensor_read_write.F:302:38: - 578 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet4.F:82:34: + 275 | k = eaf_read(unitn, offset, max_ioprocs_r, + | 2 +...... + 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_chop_act.F... +Compiling tce_t2a_offset.F... +Compiling tce_x2a_offset.F... +Compiling new_ga4ind_N5.F... +Compiling new4ind_N5_osu.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 82 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_mo2e_2emet3.F:572:72: + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: - 572 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_2emet3.F:76:34: + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: - 76 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here -tce_tile_new.F:750:72: + 262 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: - 750 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_tile_new.F:686:23: + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_N5.F... +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 686 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -tce_mo2e_zones_4a_disk_ga_act.F:738:72: + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - 738 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_act.F:86:34: + 101 | integer size_max1,size_max2,ip_max1,ip_max2 + | ^ +note: 'size_max2' declared here +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here + 261 | if(size_4af.le.size_max2) then + | ^ +Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: + + 96 | integer key_4af,offset_4af,size_4af + | ^ +note: 'size_4af' was declared here +Compiling tce_mo2e_zones_4a_disk_ga_chop_N5.F... +Compiling tce_eom_xguess.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) tce_mo2e_hybrid_2eorb_split.F:262:11: 262 | if(size_4af.le.size_max2) then @@ -88052,6 +88115,7 @@ 97 | integer key_4af,offset_4af,size_4af | ^ note: 'size_4af' was declared here +Compiling tce_eom_yguess.F... tce_mo2e_zones_4a_disk_ga_chop_act.F:753:72: 753 | key_end(i)=ibuba @@ -88062,88 +88126,60 @@ 91 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: +Compiling ma_transpose.F... +tce_mo2e_zones_4a_disk_ga_act.F:738:72: - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:101:33: + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_act.F:86:34: - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:262:10: + 86 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here +make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/diis' +tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: - 262 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m2.F:96:41: + 738 | key_end(i)=ibuba + | ^ +Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] +tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here + 91 | integer imaxp12,istart,ibuba,sumx + | ^ +note: 'ibuba' was declared here Compiling tce_diis.F... Compiling tce_diis_init.F... Compiling tce_diis_switch.F... Compiling tce_diis_tidy.F... -Compiling tce_jacobi_t2.F... Compiling tce_jacobi_t1.F... +Compiling tce_jacobi_t2.F... Compiling tce_jacobi_t3.F... Compiling tce_jacobi_t4.F... -tce_mo2e_zones_4a_disk_ga_chop_N5.F:738:72: +Compiling tce_jacobi_l1.F... +tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - 738 | key_end(i)=ibuba + 700 | key_end(i)=ibuba | ^ Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_ga_chop_N5.F:91:34: +tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - 91 | integer imaxp12,istart,ibuba,sumx + 86 | integer imaxp12,istart,ibuba,sumx | ^ note: 'ibuba' was declared here Compiling tce_jacobi_l2.F... -Compiling tce_jacobi_l1.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_x1.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... -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_max2' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:101:33: - - 101 | integer size_max1,size_max2,ip_max1,ip_max2 - | ^ -note: 'size_max2' declared here -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:261:11: - - 261 | if(size_4af.le.size_max2) then - | ^ -Warning: 'size_4af' may be used uninitialized [-Wmaybe-uninitialized] -tce_mo2e_zones_4a_disk_4s_new_patch_m3.F:96:41: - - 96 | integer key_4af,offset_4af,size_4af - | ^ -note: 'size_4af' was declared here -tce_mo2e_zones_4a_disk_ga_N5.F:700:72: - - 700 | key_end(i)=ibuba - | ^ -Warning: 'ibuba' may be used uninitialized [-Wmaybe-uninitialized] -Compiling tce_jacobi_x3a.F... -tce_mo2e_zones_4a_disk_ga_N5.F:86:34: - - 86 | integer imaxp12,istart,ibuba,sumx - | ^ -note: 'ibuba' was declared here 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' @@ -88156,8 +88192,8 @@ 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' 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/diis2' Compiling tce_diis2.F... Compiling tce_jacobi_tr1.F... Compiling tce_jacobi_tr2.F... @@ -88199,6 +88235,22 @@ Compiling zvec_x_a_b_a.F... Compiling zvec_x_a_b_b.F... Compiling zvec_x_a_c_a.F... +tce_gradient.F:325:54: + + 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then + | 2 +...... + 325 | 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)). +tce_gradient.F:940:54: + + 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 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 zvec_x_a_c_b.F... Compiling zvec_x_a_d.F... Compiling zvec_x_a_e_a.F... @@ -88213,30 +88265,14 @@ Compiling zvec_x_b_d_a.F... Compiling zvec_x_b_d_b.F... Compiling zvec_x_b_e_a.F... +Compiling zvec_x_b_e_b.F... Compiling zvec_x_b_f.F... Compiling zvec_x_c_a.F... -Compiling zvec_x_b_e_b.F... Compiling zvec_x_c_b.F... +Compiling ccsd_zvec.F... Compiling wdm_hh_mo_a.F... Compiling wdm_hh_mo_b_a_a.F... -Compiling ccsd_zvec.F... Compiling wdm_hh_mo_b_a_b.F... -tce_gradient.F:325:54: - - 317 | if (.not.rtdb_get(rtdb,'tce:reference',mt_int,1,reference)) then - | 2 -...... - 325 | 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)). -tce_gradient.F:940:54: - - 319 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 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 wdm_hh_mo_b_b_a.F... Compiling wdm_hh_mo_b_b_b.F... Compiling wdm_hh_mo_c_a.F... @@ -88260,8 +88296,8 @@ Compiling wdm_hp_mo_b_d_b.F... Compiling wdm_hp_mo_b_e_a.F... Compiling wdm_hp_mo_b_e_b.F... -Compiling wdm_hp_mo_b_f.F... Compiling wdm_hp_mo_c.F... +Compiling wdm_hp_mo_b_f.F... Compiling wdm_pp_mo_a.F... Compiling wdm_pp_mo_b_a_a.F... Compiling wdm_pp_mo_b_a_b.F... @@ -88272,9 +88308,9 @@ Compiling wdm_pp_mo_b_d_b.F... Compiling wdm_pp_mo_b_e_a.F... Compiling wdm_pp_mo_b_e_b.F... +Compiling wdm_pp_mo_b_f.F... Compiling tce_grad_tidy.F... Compiling tce_ccsd_1prdm.F... -Compiling wdm_pp_mo_b_f.F... Compiling tce_dens_hhhh_offset.F... Compiling tce_dens_hhhp_offset.F... Compiling tce_dens_hhpp_offset.F... @@ -88283,14 +88319,14 @@ Compiling tce_dens_hppp_offset.F... Compiling tce_dens_pphh_offset.F... Compiling tce_dens_pphp_offset.F... +Compiling tce_dens_pppp_offset.F... Compiling tce_zvec_x1_offset.F... Compiling tce_2pdm_offset.F... -Compiling tce_dens_pppp_offset.F... Compiling put_2pdm_hhhh.F... Compiling put_2pdm_hhhp.F... +Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hphh.F... Compiling put_2pdm_hphp.F... -Compiling put_2pdm_hhpp.F... Compiling put_2pdm_hppp.F... Compiling put_2pdm_pphh.F... Compiling put_2pdm_pphp.F... @@ -88307,78 +88343,78 @@ Compiling ao_1prdm_write.F... Compiling tce_gradients_doit.F... Compiling tce_grad_force.F... +Compiling tce_grad1.F... Compiling tce_grad2.F... Compiling sym_2pdm_ao.F... -Compiling tce_grad1.F... Compiling btrans2.F... Compiling eomccsd_energy.F... Compiling eomccsd_left.F... Compiling eomccsd_gradients.F... -Compiling eomccsd_1pdm_pp_mo.F... Compiling eomccsd_1pdm_hh_mo.F... +Compiling eomccsd_1pdm_pp_mo.F... Compiling tce_eomccsd_1prdm.F... -Compiling eomccsd_2pdm_hhhp_mo.F... Compiling eomccsd_2pdm_hhhh_mo.F... +Compiling eomccsd_2pdm_hhhp_mo.F... +tce_grad_force.F:202:63: + + 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) + | 2 + 201 | $ ocdfit = .false. + 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_2pdm_hhpp_mo.F... -Compiling eomccsd_2pdm_hphp_mo.F... -Compiling eomccsd_2pdm_hphh_mo.F... -Compiling eomccsd_2pdm_hppp_mo.F... -Compiling eomccsd_2pdm_pphh_mo.F... -Compiling eomccsd_2pdm_pphp_mo.F... -Compiling eomccsd_2pdm_pppp_mo.F... -Compiling eomccsd_z1.F... -Compiling eomccsd_2pdm_pphh_zvec_mo.F... -Compiling eomccsd_z2.F... -eomccsd_left.F:96:72: +eomccsd_energy.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:26: +eomccsd_energy.F:26:26: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_left.F:97:72: +eomccsd_energy.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_left.F:37:32: +eomccsd_energy.F:26:32: - 37 | double precision cpu, wall + 26 | double precision cpu, wall | ^ note: 'wall' declared here -tce_grad_force.F:202:63: - - 200 | if (.not. rtdb_get(rtdb, 'dft:cdfit', mt_log, 1, ocdfit)) - | 2 - 201 | $ ocdfit = .false. - 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_hp_mo.F... -Compiling eomccsd_1pdm_ph_mo.F... -eomccsd_energy.F:96:72: +eomccsd_left.F:96:72: 96 | cpu=cpu+util_cpusec() | ^ Warning: 'cpu' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:26: +eomccsd_left.F:37:26: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'cpu' declared here -eomccsd_energy.F:97:72: +eomccsd_left.F:97:72: 97 | wall=wall+util_wallsec() | ^ Warning: 'wall' may be used uninitialized [-Wmaybe-uninitialized] -eomccsd_energy.F:26:32: +eomccsd_left.F:37:32: - 26 | double precision cpu, wall + 37 | double precision cpu, wall | ^ note: 'wall' declared here +Compiling eomccsd_2pdm_hphh_mo.F... +Compiling eomccsd_2pdm_hphp_mo.F... +Compiling eomccsd_2pdm_hppp_mo.F... +Compiling eomccsd_2pdm_pphh_mo.F... +Compiling eomccsd_2pdm_pphp_mo.F... +Compiling eomccsd_2pdm_pppp_mo.F... +Compiling eomccsd_z1.F... +Compiling eomccsd_z2.F... +Compiling eomccsd_2pdm_pphh_zvec_mo.F... +Compiling eomccsd_1pdm_hp_mo.F... +Compiling eomccsd_1pdm_ph_mo.F... Compiling eomccsd_x1_grad.F... Compiling eomccsd_x2_grad.F... Compiling tce_eom_xdiagon_grad.F... @@ -88472,10 +88508,10 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' Compiling ccsd_t.F... Compiling ccsd_t_doubles.F... -Compiling ccsd_t_singles.F... Compiling lambda_ccsd_t.F... -Compiling lambda_ccsd_t_left.F... +Compiling ccsd_t_singles.F... Compiling ccsd_t_doubles_l.F... +Compiling lambda_ccsd_t_left.F... Compiling ccsd_t_singles_l.F... Compiling ccsd2_t.F... Compiling ccsd2_t_left.F... @@ -88485,24 +88521,11 @@ Compiling ccsdt2_q.F... Compiling ccsdt2_q_left.F... Compiling ccsdt2_q_right.F... -Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_D.F... +Compiling cr_ccsd_t_E.F... Compiling cr_ccsd_t_N.F... Compiling lr_ccsd_tq.F... Compiling cr_qcisd_t.F... -Compiling m2_dot_m1t1.F... -Compiling ccsd_t_restart.F... -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... -Compiling offl_ccsd_t_doubles_l.F... -Compiling ccsd_t_kernels_omp.F... -Compiling tce_hashnsort.F... -Compiling ccsd_t_pstat.F... -Compiling ccsd_t_dot.F... -Compiling ccsd_t_neword.F... ccsd2_q.F:55:72: 55 | 4 t_p5b,t_p6b,t_p7b,t_p8b,1) @@ -88523,22 +88546,17 @@ 42 | integer k_right,l_right | ^ note: 'k_right' declared here -ccsd_t_restart.F:82:21: +Compiling m2_dot_m1t1.F... +ccsd2_q.F:58:72: - 59 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 82 | 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)). -ccsd_t_restart.F:87:23: + 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_left' is used uninitialized [-Wuninitialized] +ccsd2_q.F:33:20: - 62 | 1 ccsd_t_restart_begin)) then - | 2 -...... - 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)). + 33 | integer k_left,l_left + | ^ +note: 'k_left' declared here ccsd2_t.F:75:72: 75 | 3 l_i1_offset_2,t_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,1) @@ -88559,26 +88577,40 @@ 36 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling ccsd_t_restart.F... ccsdt2_q.F:83:72: 83 | 5 t_p5b,t_p6b,t_p7b,t_p8b,1) | ^ Warning: 'k_left' is used uninitialized [-Wuninitialized] +Compiling ccsd_t_6dts.F... ccsdt2_q.F:43:20: 43 | integer k_left,l_left | ^ note: 'k_left' declared here -ccsd2_q.F:58:72: +ccsd_t_restart.F:82:21: - 58 | 2 t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_left' is used uninitialized [-Wuninitialized] -ccsd2_q.F:33:20: + 59 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 82 | 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)). +ccsd_t_restart.F:87:23: - 33 | integer k_left,l_left - | ^ -note: 'k_left' declared here + 62 | 1 ccsd_t_restart_begin)) then + | 2 +...... + 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_singles_l_6dts.F... +Compiling ccsd_t_doubles_l_6dts.F... +Compiling ccsd_t_dts_kernels_omp.F... +Compiling ccsd_t_transpose.F... +Compiling offl_ccsd_t_doubles_l.F... +Compiling ccsd_t_kernels_omp.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) @@ -88599,6 +88631,10 @@ 222 | integer k_denom,l_denom | ^ note: 'k_denom' declared here +Compiling tce_hashnsort.F... +Compiling ccsd_t_pstat.F... +Compiling ccsd_t_dot.F... +Compiling ccsd_t_neword.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsd_t' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -88631,33 +88667,6 @@ Compiling offset_cr_eomccsd_t_n2_1_1_2_1.F... Compiling cr_eomccsd_t_n2_1_1_2_2.F... Compiling cr_eomccsd_t_n2_1_1_3.F... -Compiling cr_eomccsd_t_n2_1_2.F... -Compiling cr_eomccsd_t_n2_1_3.F... -Compiling cr_eomccsd_t_n2_1_3_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_1.F... -Compiling cr_eomccsd_t_n2_1_3_2.F... -Compiling cr_eomccsd_t_n2_1_3_2_1.F... -Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... -Compiling cr_eomccsd_t_n2_1_3_3.F... -Compiling cr_eomccsd_t_n2_1_4.F... -Compiling cr_eomccsd_t_n2_1_4_1.F... -Compiling offset_cr_eomccsd_t_n2_1_4_1.F... -Compiling cr_eomccsd_t_n2_1_5.F... -Compiling cr_eomccsd_t_n2_1_5_1.F... -Compiling offset_cr_eomccsd_t_n2_1_5_1.F... -Compiling cr_eomccsd_t_n2_1_6.F... -Compiling cr_eomccsd_t_n2_1_6_1.F... -Compiling offset_cr_eomccsd_t_n2_1_6_1.F... -Compiling cr_eomccsd_t_n2_1_7.F... -Compiling cr_eomccsd_t_n2_1_7_1.F... -Compiling offset_cr_eomccsd_t_n2_1_7_1.F... -Compiling cr_eomccsd_t_n2_1_7_2.F... -Compiling cr_eomccsd_t_n2_1_8.F... -Compiling cr_eomccsd_t_n2_1_8_1.F... -Compiling offset_cr_eomccsd_t_n2_1_8_1.F... -Compiling cr_eomccsd_t_n2_1_8_2.F... -Compiling cr_eomccsd_t_n2_1_9.F... -Compiling cr_eomccsd_t_n2_2.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) @@ -88678,6 +88687,9 @@ 66 | integer k_den0,l_den0 | ^ note: 'k_den0' declared here +Compiling cr_eomccsd_t_n2_1_2.F... +Compiling cr_eomccsd_t_n2_1_3.F... +Compiling cr_eomccsd_t_n2_1_3_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) @@ -88698,10 +88710,34 @@ 85 | integer k_left,l_left | ^ note: 'k_left' declared here +Compiling offset_cr_eomccsd_t_n2_1_3_1.F... +Compiling cr_eomccsd_t_n2_1_3_2.F... +Compiling cr_eomccsd_t_n2_1_3_2_1.F... +Compiling offset_cr_eomccsd_t_n2_1_3_2_1.F... +Compiling cr_eomccsd_t_n2_1_3_3.F... +Compiling cr_eomccsd_t_n2_1_4.F... +Compiling cr_eomccsd_t_n2_1_4_1.F... +Compiling offset_cr_eomccsd_t_n2_1_4_1.F... +Compiling cr_eomccsd_t_n2_1_5.F... +Compiling cr_eomccsd_t_n2_1_5_1.F... +Compiling offset_cr_eomccsd_t_n2_1_5_1.F... +Compiling cr_eomccsd_t_n2_1_6.F... +Compiling cr_eomccsd_t_n2_1_6_1.F... +Compiling offset_cr_eomccsd_t_n2_1_6_1.F... +Compiling cr_eomccsd_t_n2_1_7.F... +Compiling cr_eomccsd_t_n2_1_7_1.F... +Compiling offset_cr_eomccsd_t_n2_1_7_1.F... +Compiling cr_eomccsd_t_n2_1_7_2.F... +Compiling cr_eomccsd_t_n2_1_8.F... +Compiling cr_eomccsd_t_n2_1_8_1.F... +Compiling offset_cr_eomccsd_t_n2_1_8_1.F... +Compiling cr_eomccsd_t_n2_1_8_2.F... +Compiling cr_eomccsd_t_n2_1_9.F... +Compiling cr_eomccsd_t_n2_2.F... Compiling cr_eomccsd_t_n2_2_1.F... Compiling offset_cr_eomccsd_t_n2_2_1.F... -Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_1.F... +Compiling offset_cr_eomccsd_t_n2_2_1_1.F... Compiling cr_eomccsd_t_n2_2_1_2.F... Compiling cr_eomccsd_t_n2_2_1_3.F... Compiling cr_eomccsd_t_n2_2_1_4.F... @@ -88711,18 +88747,18 @@ Compiling cr_eomccsd_t_n2_3_2.F... Compiling cr_eomccsd_t_n2_3_2_1.F... Compiling offset_cr_eomccsd_t_n2_3_2_1.F... -Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling cr_eomccsd_t_n2_3_3.F... +Compiling cr_eomccsd_t_n2_3_3_1.F... Compiling offset_cr_eomccsd_t_n2_3_3_1.F... -Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_3_3_2.F... -Compiling cr_eomccsd_t_n2_4_1.F... +Compiling cr_eomccsd_t_n2_3_4.F... Compiling cr_eomccsd_t_n2_4.F... +Compiling cr_eomccsd_t_n2_4_1.F... Compiling offset_cr_eomccsd_t_n2_4_1.F... Compiling cr_eomccsd_t_n2_4_1_1.F... Compiling offset_cr_eomccsd_t_n2_4_1_1.F... -Compiling cr_eomccsd_t_n2_4_1_2.F... Compiling cr_eomccsd_t_n2_4_1_2_1.F... +Compiling cr_eomccsd_t_n2_4_1_2.F... Compiling offset_cr_eomccsd_t_n2_4_1_2_1.F... Compiling cr_eomccsd_t_n2_4_1_3.F... Compiling cr_eomccsd_t_n2_4_1_3_1.F... @@ -88749,20 +88785,20 @@ Compiling cr_eomccsd_t_n2_5_2_2_2.F... Compiling cr_eomccsd_t_n2_5_2_3.F... Compiling cr_eomccsd_t_n2_5_3.F... -Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_1.F... +Compiling offset_cr_eomccsd_t_n2_5_3_1.F... Compiling cr_eomccsd_t_n2_5_3_2.F... Compiling cr_eomccsd_t_n2_5_4.F... Compiling cr_eomccsd_t_n2_5_4_1.F... Compiling offset_cr_eomccsd_t_n2_5_4_1.F... -Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_4_2.F... +Compiling cr_eomccsd_t_n2_5_5.F... Compiling cr_eomccsd_t_n2_5_5_1.F... Compiling offset_cr_eomccsd_t_n2_5_5_1.F... Compiling cr_eomccsd_t_n2_5_5_2.F... Compiling cr_eomccsd_t_n2_5_6.F... -Compiling cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6.F... +Compiling cr_eomccsd_t_n2_6_1.F... Compiling offset_cr_eomccsd_t_n2_6_1.F... Compiling cr_eomccsd_t_n2_6_2.F... Compiling cr_eomccsd_t_n2_6_3.F... @@ -88770,11 +88806,11 @@ Compiling offset_cr_eomccsd_t_n2_6_3_1.F... Compiling cr_eomccsd_t_n2_6_3_2.F... Compiling cr_eomccsd_t_n2_6_4.F... -Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem.F... +Compiling q3rexpt2_6dts.F... Compiling creomccsd_t_n2_mem_6dts.F... -Compiling cr_ccsd_t_N_6dts.F... Compiling cr_eomccsd_t_6dts.F... +Compiling cr_ccsd_t_N_6dts.F... Compiling cr_ccsd_t_E_6dts.F... Compiling cr_eomccsd_t_6dts_d4d5_parallel.F... cr_eomccsd_t_6dts_d4d5_parallel.F:276:72: @@ -89373,8 +89409,8 @@ Compiling tce_eax1_offset.F... Compiling tce_eax2_offset.F... Compiling tce_eom_eaxguess.F... -Compiling tce_jacobi_eax1.F... Compiling tce_jacobi_eax2.F... +Compiling tce_jacobi_eax1.F... make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/eaccsd' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/eaccsd' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -89389,8 +89425,8 @@ Compiling ipccsd_x1.F... Compiling ipccsd_x2.F... Compiling tce_print_ipx1.F... -Compiling tce_print_ipx2.F... Compiling tce_ipx1_offset.F... +Compiling tce_print_ipx2.F... Compiling tce_ipx2_offset.F... Compiling tce_eom_ipxguess.F... Compiling tce_jacobi_ipx1.F... @@ -89454,8 +89490,8 @@ Compiling ccsdt_t3_3_2.F... Compiling ccsdt_t3_3_2_1.F... Compiling OFFSET_ccsdt_t3_3_2_1.F... -Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_2_2.F... +Compiling ccsdt_t3_3_3.F... Compiling ccsdt_t3_3_4.F... Compiling ccsdt_t3_4.F... Compiling ccsdt_t3_4_1.F... @@ -89466,8 +89502,8 @@ Compiling ccsdt_t3_5_1.F... Compiling OFFSET_ccsdt_t3_5_1.F... Compiling ccsdt_t3_5_2.F... -Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_1.F... +Compiling OFFSET_ccsdt_t3_5_2_1.F... Compiling ccsdt_t3_5_2_2.F... Compiling ccsdt_t3_5_3.F... Compiling ccsdt_t3_6.F... @@ -89519,12 +89555,12 @@ Compiling ccsdt_t3a_1_3_2.F... Compiling ccsdt_t3a_1_4.F... Compiling ccsdt_t3a_1_4_1.F... -Compiling ccsdt_t3a_1_4_2.F... Compiling OFFSET_ccsdt_t3a_1_4_1.F... +Compiling ccsdt_t3a_1_4_2.F... Compiling ccsdt_t3a_1_5.F... Compiling ccsdt_t3a_1_5_1.F... -Compiling ccsdt_t3a_1_5_2.F... Compiling OFFSET_ccsdt_t3a_1_5_1.F... +Compiling ccsdt_t3a_1_5_2.F... Compiling ccsdt_t3a_1_6.F... Compiling ccsdt_t3a_1_7.F... Compiling ccsdt_t3a_2.F... @@ -89532,8 +89568,8 @@ Compiling OFFSET_ccsdt_t3a_2_1.F... Compiling ccsdt_t3a_2_2.F... Compiling ccsdt_t3a_2_3.F... -Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_1.F... +Compiling OFFSET_ccsdt_t3a_2_3_1.F... Compiling ccsdt_t3a_2_3_2.F... Compiling ccsdt_t3a_2_4.F... Compiling ccsdt_t3a_2_5.F... @@ -89547,15 +89583,15 @@ Compiling ccsdt_t3a_3_3.F... Compiling ccsdt_t3a_3_4.F... Compiling ccsdt_t3a_4.F... -Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_1.F... +Compiling OFFSET_ccsdt_t3a_4_1.F... Compiling ccsdt_t3a_4_2.F... Compiling ccsdt_t3a_4_3.F... Compiling ccsdt_t3a_5.F... Compiling ccsdt_t3a_5_1.F... Compiling OFFSET_ccsdt_t3a_5_1.F... -Compiling ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2.F... +Compiling ccsdt_t3a_5_2_1.F... Compiling OFFSET_ccsdt_t3a_5_2_1.F... Compiling ccsdt_t3a_5_2_2.F... Compiling ccsdt_t3a_5_3.F... @@ -89583,9 +89619,9 @@ Compiling ccsdt_t3a_8_3.F... Compiling ccsdt_t3a_8_3_1.F... Compiling OFFSET_ccsdt_t3a_8_3_1.F... -Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_3_2.F... Compiling ccsdt_t3a_8_5.F... +Compiling ccsdt_t3a_8_4.F... Compiling ccsdt_t3a_8_5_1.F... Compiling OFFSET_ccsdt_t3a_8_5_1.F... Compiling ccsdt_t3a_9.F... @@ -89615,8 +89651,8 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/ccsdt_lambda' Compiling ccsdt_lambda3.F... Compiling ccsdt_density1.F... -Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_1.F... +Compiling ccsdt_lambda1.F... Compiling ccsdt_lambda1_2.F... Compiling ccsdt_lambda1_2_1.F... Compiling OFFSET_ccsdt_lambda1_2_1.F... @@ -89659,8 +89695,8 @@ Compiling ccsdt_lambda1_5_6_1.F... Compiling OFFSET_ccsdt_lambda1_5_6_1.F... Compiling ccsdt_lambda1_5_6_2.F... -Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_5_7.F... +Compiling ccsdt_lambda1_5_8.F... Compiling ccsdt_lambda1_6.F... Compiling ccsdt_lambda1_6_1.F... Compiling OFFSET_ccsdt_lambda1_6_1.F... @@ -89716,15 +89752,15 @@ Compiling ccsdt_lambda1_8_3_1.F... Compiling OFFSET_ccsdt_lambda1_8_3_1.F... Compiling ccsdt_lambda1_8_3_2.F... -Compiling ccsdt_lambda1_8_4_1.F... Compiling ccsdt_lambda1_8_4.F... +Compiling ccsdt_lambda1_8_4_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_1.F... -Compiling ccsdt_lambda1_8_4_2_1.F... Compiling ccsdt_lambda1_8_4_2.F... +Compiling ccsdt_lambda1_8_4_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_4_2_1.F... Compiling ccsdt_lambda1_8_5.F... -Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_1.F... +Compiling OFFSET_ccsdt_lambda1_8_5_1.F... Compiling ccsdt_lambda1_8_5_2.F... Compiling ccsdt_lambda1_8_5_2_1.F... Compiling OFFSET_ccsdt_lambda1_8_5_2_1.F... @@ -89769,8 +89805,8 @@ Compiling ccsdt_lambda1_9_1.F... Compiling OFFSET_ccsdt_lambda1_9_1.F... Compiling ccsdt_lambda1_9_2.F... -Compiling ccsdt_lambda1_9_4.F... Compiling ccsdt_lambda1_9_3.F... +Compiling ccsdt_lambda1_9_4.F... Compiling ccsdt_lambda1_9_4_1.F... Compiling OFFSET_ccsdt_lambda1_9_4_1.F... Compiling ccsdt_lambda1_9_4_2.F... @@ -89793,8 +89829,8 @@ Compiling ccsdt_lambda1_11.F... Compiling ccsdt_lambda1_11_1.F... Compiling OFFSET_ccsdt_lambda1_11_1.F... -Compiling ccsdt_lambda1_11_3.F... Compiling ccsdt_lambda1_11_2.F... +Compiling ccsdt_lambda1_11_3.F... Compiling ccsdt_lambda1_12.F... Compiling ccsdt_lambda1_12_1.F... Compiling OFFSET_ccsdt_lambda1_12_1.F... @@ -89808,12 +89844,12 @@ Compiling ccsdt_lambda1_14_1.F... Compiling OFFSET_ccsdt_lambda1_14_1.F... Compiling ccsdt_lambda1_14_2.F... -Compiling ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3.F... +Compiling ccsdt_lambda1_14_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_1.F... Compiling ccsdt_lambda1_14_3_2.F... -Compiling ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3.F... +Compiling ccsdt_lambda1_14_3_3_1.F... Compiling OFFSET_ccsdt_lambda1_14_3_3_1.F... Compiling ccsdt_lambda1_14_3_3_2.F... Compiling ccsdt_lambda1_14_4.F... @@ -89840,8 +89876,8 @@ Compiling OFFSET_ccsdt_lambda1_14_9_1.F... Compiling ccsdt_lambda1_14_9_1_1.F... Compiling OFFSET_ccsdt_lambda1_14_9_1_1.F... -Compiling ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15.F... +Compiling ccsdt_lambda1_15_1.F... Compiling OFFSET_ccsdt_lambda1_15_1.F... Compiling ccsdt_lambda1_15_2.F... Compiling ccsdt_lambda1_15_3.F... @@ -89862,8 +89898,8 @@ Compiling ccsdt_lambda1_16_4_1.F... Compiling OFFSET_ccsdt_lambda1_16_4_1.F... Compiling ccsdt_lambda1_17.F... -Compiling OFFSET_ccsdt_lambda1_17_1.F... Compiling ccsdt_lambda1_17_1.F... +Compiling OFFSET_ccsdt_lambda1_17_1.F... Compiling ccsdt_lambda1_18.F... Compiling ccsdt_lambda1_18_1.F... Compiling OFFSET_ccsdt_lambda1_18_1.F... @@ -89917,8 +89953,8 @@ Compiling ccsdt_lambda2_1.F... Compiling ccsdt_lambda2_2.F... Compiling ccsdt_lambda2_2_1.F... -Compiling ccsdt_lambda2_2_2.F... Compiling OFFSET_ccsdt_lambda2_2_1.F... +Compiling ccsdt_lambda2_2_2.F... Compiling ccsdt_lambda2_3.F... Compiling ccsdt_lambda2_3_1.F... Compiling OFFSET_ccsdt_lambda2_3_1.F... @@ -89932,8 +89968,8 @@ Compiling OFFSET_ccsdt_lambda2_5_2_1.F... Compiling ccsdt_lambda2_5_2_2.F... Compiling ccsdt_lambda2_5_3.F... -Compiling ccsdt_lambda2_6.F... Compiling ccsdt_lambda2_5_4.F... +Compiling ccsdt_lambda2_6.F... Compiling ccsdt_lambda2_6_1.F... Compiling OFFSET_ccsdt_lambda2_6_1.F... Compiling ccsdt_lambda2_6_2.F... @@ -89983,8 +90019,8 @@ Compiling ccsdt_lambda2_11.F... Compiling ccsdt_lambda2_11_1.F... Compiling OFFSET_ccsdt_lambda2_11_1.F... -Compiling ccsdt_lambda2_11_2_1.F... Compiling ccsdt_lambda2_11_2.F... +Compiling ccsdt_lambda2_11_2_1.F... Compiling OFFSET_ccsdt_lambda2_11_2_1.F... Compiling ccsdt_lambda2_11_2_2.F... Compiling ccsdt_lambda2_11_2_2_1.F... @@ -90185,8 +90221,8 @@ Compiling eomccsdt_density1_5_8_2.F... Compiling eomccsdt_density1_5_8_3.F... Compiling eomccsdt_density1_5_8.F... -Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9_1.F... +Compiling eomccsdt_density1_5_9_2.F... Compiling eomccsdt_density1_5_9.F... Compiling eomccsdt_density1_5.F... Compiling eomccsdt_density1_6_1.F... @@ -90221,8 +90257,8 @@ Compiling eomccsdt_x3a.F... Compiling eomccsdt_x3_all12.F... Compiling eomccsdt_x3_all15.F... -Compiling eomccsdt_x3_all17.F... Compiling eomccsdt_x3_all3.F... +Compiling eomccsdt_x3_all17.F... Compiling eomccsdt_x3_all6.F... Compiling eomccsdt_x3_all9.F... Compiling eomccsdt_x3.F... @@ -90264,8 +90300,8 @@ Compiling alpha_1_1_3_2.F... Compiling alpha_1_1_3.F... Compiling alpha_1_1_4_1.F... -Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_4.F... +Compiling alpha_1_1_4_2.F... Compiling alpha_1_1_5_1.F... Compiling alpha_1_1_5.F... Compiling alpha_1_1_6_1.F... @@ -90385,8 +90421,8 @@ Compiling alpha_2_5_8_1.F... Compiling alpha_2_5_8.F... Compiling alpha_2_5_9_1.F... -Compiling alpha_2_5_9.F... Compiling alpha_2_5.F... +Compiling alpha_2_5_9.F... Compiling alpha_2_6_1_1.F... Compiling alpha_2_6_1.F... Compiling alpha_2_6.F... @@ -90401,8 +90437,8 @@ Compiling alpha_2_7_4_1.F... Compiling alpha_2_7_4_2_1.F... Compiling alpha_2_7_4_2.F... -Compiling alpha_2_7_4.F... Compiling alpha_2_7_5_1.F... +Compiling alpha_2_7_4.F... Compiling alpha_2_7_5.F... Compiling alpha_2_7_6_1.F... Compiling alpha_2_7_6.F... @@ -90462,8 +90498,8 @@ Compiling offset_alpha_1_1_1.F... Compiling offset_alpha_1_1_3_1.F... Compiling offset_alpha_1_1_4_1.F... -Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_1_6_1.F... +Compiling offset_alpha_1_1_5_1.F... Compiling offset_alpha_1_2_1.F... Compiling offset_alpha_1_3_1.F... Compiling offset_alpha_1_4_1.F... @@ -90491,9 +90527,9 @@ Compiling offset_alpha_2_3_9_2_1.F... Compiling offset_alpha_2_4_1_1.F... Compiling offset_alpha_2_4_1.F... -Compiling offset_alpha_2_5_10_1_1.F... Compiling offset_alpha_2_5_10_1.F... Compiling offset_alpha_2_5_10_2_1.F... +Compiling offset_alpha_2_5_10_1_1.F... Compiling offset_alpha_2_5_10_3_1.F... Compiling offset_alpha_2_5_10_4_1.F... Compiling offset_alpha_2_5_10_5_1.F... @@ -90632,10 +90668,10 @@ make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/response' Making all in mrcc make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' -Compiling tce_mrcc_input.F... Making all in include make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/include' +Compiling tce_mrcc_input.F... tce_mrcc_input.F:127:55: 87 | if (.not.rtdb_put(rtdb,'mrcc:usescffermiv',mt_log,1,.true.)) @@ -90660,13 +90696,43 @@ Compiling tce_subnxtask.F... Compiling tce_mrcc_sublock.c... Compiling eaf_mrcc.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_t3ac_offset.F... Compiling tce_t4ac_offset.F... Compiling tce_mrcc_refs_sym.F... Compiling tce_mrcc_force_orben.F... Compiling tce_mrcc_diis_init.F... Compiling tce_mrcc_heff.F... +tce_mrcc_energy.F:207:57: + + 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) + | 2 +...... + 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)). +tce_mrcc_energy.F:2160:54: + + 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) + | 2 +...... + 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +tce_mrcc_energy.F:3172:72: + + 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) + | 1 +Warning: Missing actual argument for argument '_formal_7' at (1) Compiling tce_mrcc_diis.F... +Compiling tce_mrcc_jacobi_t1.F... tce_subnxtask.F:85:72: 85 | end @@ -90677,53 +90743,30 @@ 1 | integer function nxtasksub(nproc,ichunk,p_handle) | ^ note: '__result_nxtasksub' was declared here -Compiling tce_mrcc_jacobi_t1.F... Compiling tce_mrcc_jacobi_t2.F... Compiling tce_mrcc_gacp.F... Compiling tce_mrcc_daxfile.F... +tce_mrcc_tile.F:671:72: + + 671 | oatiles(1)=nblocks_a + | ^ +Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] +tce_mrcc_tile.F:45:23: + + 45 | integer nblocks_a,nblocks_ia + | ^ +note: 'nblocks_a' was declared here 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: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_c2_offset.F... Compiling tce_mrcc_mul_1.F... Compiling tce_mrcc_mul_2.F... Compiling tce_mrcc_diis_save.F... Compiling tce_mrcc_diis_new.F... -Compiling tce_mrcc_create_cas1.F... -Compiling atpart_nalength_mrcc.F... -Compiling new_ga4ind_N5uhf_mrcc_lm2.F... -tce_mrcc_energy.F:207:57: - - 203 | if (.not.rtdb_get(rtdb,'mrcc:debug',mt_log,1,mrccdebug)) - | 2 -...... - 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)). -tce_mrcc_energy.F:2160:54: - - 365 | if (.not.rtdb_put(rtdb,'tce:reference',mt_int,1,reference)) - | 2 -...... - 2160 | if (.not.rtdb_put(rtdb,'tce:energy',mt_dbl,1,epsilon+enrep)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -tce_mrcc_energy.F:3172:72: - - 3172 | call errquit('tce_mrcc_energy: unkown method',INPUT_ERR) - | 1 -Warning: Missing actual argument for argument '_formal_7' at (1) tce_mrcc_heff.F:1274:58: 1231 | if (.not.rtdb_get(rtdb,'mrcc:zignore',mt_int,1,iignore)) @@ -90740,6 +90783,9 @@ 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_create_cas1.F... +Compiling atpart_nalength_mrcc.F... +Compiling new_ga4ind_N5uhf_mrcc_lm2.F... tce_mrcc_create_cas1.F:109:14: 109 | if(k.le.(id+ia)) iacounts(k) = 1 @@ -90774,25 +90820,6 @@ 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_tile.F:671:72: - - 671 | oatiles(1)=nblocks_a - | ^ -Warning: 'nblocks_a' may be used uninitialized [-Wmaybe-uninitialized] -tce_mrcc_tile.F:45:23: - - 45 | integer nblocks_a,nblocks_ia - | ^ -note: 'nblocks_a' was declared here -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 @@ -90803,7 +90830,16 @@ 1506 | INTEGER count | ^ note: 'count' was declared here +make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/ccsd' make[5]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc' +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... 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' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libtce.lock @@ -90849,24 +90885,14 @@ make[5]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/uss' make[6]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/tce/mrcc/uss' Compiling tce_uss_offdiagonal_1.F... -Compiling tce_uss_offdiagonal_2.F... Compiling tce_uss_offdiagonal_3.F... Compiling tce_uss_offdiagonal_4.F... +Compiling tce_uss_offdiagonal_2.F... Compiling ccsd_r3.F... Compiling ccsd_r4.F... Compiling tce_uss_aux.F... Compiling tce_uss_T1_R1.F... Compiling tce_uss_T2_R2.F... -tce_uss_offdiagonal_4.F:80:72: - - 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) - | ^ -Warning: 'k_r4a' is used uninitialized [-Wuninitialized] -tce_uss_offdiagonal_4.F:33:25: - - 33 | integer l_r4a,k_r4a - | ^ -note: 'k_r4a' declared here tce_uss_offdiagonal_1.F:376:11: 376 | if(ioff1.ne.ioff) then @@ -90877,6 +90903,16 @@ 38 | integer sizenew,ihashold,ioff,sizenew1,ioff1,ioff2 | ^ note: 'ioff' was declared here +tce_uss_offdiagonal_4.F:80:72: + + 80 | &b,t_h2b,t_h3b,t_h4b,t_p5b,t_p6b,t_p7b,t_p8b,1) + | ^ +Warning: 'k_r4a' is used uninitialized [-Wuninitialized] +tce_uss_offdiagonal_4.F:33:25: + + 33 | integer l_r4a,k_r4a + | ^ +note: 'k_r4a' declared here tce_uss_offdiagonal_2.F:417:11: 417 | if(ioff1.ne.ioff) then @@ -90935,8 +90971,8 @@ Compiling bq_input.F... Compiling bq_data.F... Compiling bq_rtdb.F... -Compiling bq_main.F... Compiling bq_force.F... +Compiling bq_main.F... Compiling bq_checksum.F... bq_rtdb.F:109:50: @@ -90983,6 +91019,14 @@ 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)) @@ -90996,14 +91040,6 @@ 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_data.F:574:51: 574 | if(.not. rtdb_get(rtdb,'qmmm:qm_en',mt_dbl,1,eqmtot)) @@ -91052,14 +91088,6 @@ 31 | if(.not.rtdb_put(rtdb,tag,mt_int,1,0)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -cons.F:564:20: - - 564 | > mt_int,1,nfa) - | 1 -...... - 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). cons_springs.F:184:52: 60 | status=rtdb_get(rtdb,tag_n,mt_int,1,nhb) @@ -91068,6 +91096,14 @@ 184 | if(rtdb_get(rtdb, 'cons:simulate', mt_log, 1, status)) then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (LOGICAL(8)/INTEGER(8)). +cons.F:564:20: + + 564 | > mt_int,1,nfa) + | 1 +...... + 925 | if (.not. rtdb_get(rtdb,'task:energy', mt_dbl, 1, energy)) + | 2 +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/cons' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libcons.lock ar rU /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libcons.a cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o @@ -91341,35 +91377,6 @@ Compiling dimqm_printDipole.F... Compiling dimqm_Dens2Dipoles.F... Compiling dimqm_indDipoles.F... -Compiling dimqm_printAtoms.F... -Compiling dimqm_addop.F... -Compiling dimqm_lclfld.F... -Compiling seeded_qmr_real.F... -Compiling qmr_seed_real.F... -Compiling seeded_qmr_real_augment.F... -Compiling dimqm_tidy.F... -Compiling qmr_seed_complex.F... -Compiling seeded_qmr_complex.F... -Compiling dimqm_broadcast.F... -Compiling CubicSpline.F... -Compiling dim_fock_xc.F... -Compiling dim_getv.F... -Compiling dim_tabcd.F... -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... -qmr_complex.F:215:41: - - 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 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)). dimqm_input.F:159:55: 153 | if (.not. rtdb_put(rtdb, 'dimqm:ldimqm', mt_log, 1, ldimqm)) @@ -91378,21 +91385,6 @@ 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)). -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)). -matvecComplex.F:63:62: - - 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)). -Compiling dimqm_addop_uhf.F... dimqm_main.F:89:55: 81 | if(.not. rtdb_get(rtdb,'dimpar:coords',mt_dbl,i3,dimxyz)) @@ -91427,6 +91419,8 @@ 246 | $ call errquit("dimqm_main: can't free l_eqmn", MA_ERR) | 1 Warning: Missing actual argument for argument '_formal_7' at (1) +Compiling dimqm_printAtoms.F... +Compiling dimqm_addop.F... dimpar_input.F:265:38: 259 | $ mt_dbl, 3*iexp, expdata(1:3, 1:iexp))) @@ -91435,6 +91429,39 @@ 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: + + 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)). +qmr_complex.F:215:41: + + 144 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 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)). +Compiling dimqm_lclfld.F... +dimqm_printAtomicDipoles.F:63:23: + + 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) + | 2 +...... + 63 | $ elements)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(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)). +Compiling seeded_qmr_real.F... +Compiling qmr_seed_real.F... dimqm_prep.F:238:33: 235 | $ mt_int, 1, iexp)) @@ -91443,14 +91470,6 @@ 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_printAtoms.F:39:59: - - 37 | $ elements)) - | 2 - 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) - 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(*)). dimqm_prep.F:68:63: 68 | if(.not. rtdb_get(rtdb,'dimpar:typeindex', mt_int, nDIM, tx)) @@ -91467,62 +91486,11 @@ 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)). -dimqm_printAtomicDipoles.F:63:23: - - 60 | if(.not.rtdb_get(rtdb,'dimpar:typeindex',mt_int,nDIM,tx)) - | 2 -...... - 63 | $ elements)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (CHARACTER(1)/INTEGER(8)). -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)). -qmr_seed_complex.F:202:36: - - 199 | $ mt_dcpl, 1, sinn)) - | 2 -...... - 202 | $ mt_dbl, 1, cosn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). -qmr_seed_complex.F:263:41: - - 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) - | 2 -...... - 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)). -seeded_qmr_real_augment.F:130:62: - - 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) - | 2 -...... - 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -seeded_qmr_real_augment.F:342:49: - - 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) - | 2 -...... - 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)). -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)). +Compiling seeded_qmr_real_augment.F... +Compiling dimqm_tidy.F... +Compiling qmr_seed_complex.F... +Compiling seeded_qmr_complex.F... +Compiling dimqm_broadcast.F... dimqm_addop.F:294:63: 156 | if (.not.rtdb_get(dimqm_rtdb, 'lkain:rmax', mt_dbl, 1, rmax)) @@ -91579,14 +91547,42 @@ 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) -dimqm_broadcast.F:33:32: +dimqm_printAtoms.F:39:59: - 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) - | 2 + 37 | $ elements)) + | 2 + 38 | $ call errquit('dimqm_print get names failed',1,RTDB_ERR) + 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 CubicSpline.F... +seeded_qmr_real_augment.F:130:62: + + 120 | if(.not.rtdb_get(rtdb,'seed:k', mt_int, 1, k)) + | 2 ...... - 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). + 130 | if(.not.rtdb_get(rtdb,'seed:sin'//CHAR(j), mt_dbl, 1, sinn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +seeded_qmr_real_augment.F:342:49: + + 243 | if(.not.rtdb_put(rtdb,'seed:sin'//CHAR(k), mt_dbl, 1, sinn)) + | 2 +...... + 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 dim_fock_xc.F... +Compiling dim_getv.F... +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)). +Compiling dim_tabcd.F... seeded_qmr_real.F:121:38: 109 | if(.not.rtdb_get(rtdb,'seed:k'//dir, mt_int, 1, k)) @@ -91595,6 +91591,54 @@ 121 | $ mt_dbl, 1, sinn)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +Compiling dim_grid_quadv0.F... +Compiling dim_grid_quadv0a.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) +qmr_seed_complex.F:202:36: + + 199 | $ mt_dcpl, 1, sinn)) + | 2 +...... + 202 | $ mt_dbl, 1, cosn)) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +qmr_seed_complex.F:263:41: + + 154 | call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4)) + | 2 +...... + 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_eval_fnl.F... +Compiling dim_grid_quadv0b.F... +Compiling dimqm_seeding.F... +Compiling dimqm_rohf.F... +dimqm_broadcast.F:33:32: + + 13 | call ga_brdcst(msg_dimqm, ldimqm, 1, 0) + | 2 +...... + 33 | call ga_brdcst(msg_dimqm, alg, mitob1, 0) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). +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)). seeded_qmr_complex.F:128:37: 116 | if(.not.rtdb_get(rtdb,'seed:k'//dir//'c', mt_int, 1, k)) @@ -91639,14 +91683,6 @@ 136 | if (.not. rtdb_put(rtdb, 'dimqm:g_dim', mt_int, 1, g_dim)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -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_uhf.F:454:33: 449 | $ g_dcv, 1, nbf, 1, nbf, @@ -91889,8 +91925,8 @@ Compiling gw_invdiag.F... Compiling gw_tools.F... Compiling gw_analytic_wmn.F... -Compiling gw_analytic_sigmac.F... Compiling gw_analytic_addrpa.F... +Compiling gw_analytic_sigmac.F... Compiling gw_analytic_ovscale.F... Compiling gw_analytic_rpa.F... Compiling gw_analytic_scalxpy.F... @@ -91957,16 +91993,6 @@ 57 | ISOGW,allocatable,dimension(:,:) :: factor, dfactor | ^ note: 'dfactor.offset' was declared here -gw_cdgw_buildpi.F:298:20: - - 298 | elseif (dorfp) then - | ^ -Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] -gw_cdgw_buildpi.F:40:22: - - 40 | logical ok,dorfp - | ^ -note: 'dorfp' was declared here gw_ri_init.F:188:72: 188 | offk = k_buf + offset*nij @@ -91977,6 +92003,16 @@ 31 | integer g_3ceris,shlo,shhi,offset,ld | ^ note: 'offset' was declared here +gw_cdgw_buildpi.F:298:20: + + 298 | elseif (dorfp) then + | ^ +Warning: 'dorfp' may be used uninitialized [-Wmaybe-uninitialized] +gw_cdgw_buildpi.F:40:22: + + 40 | logical ok,dorfp + | ^ +note: 'dorfp' was declared here make[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/gwmol' Got lock on /build/reproducible-path/nwchem-7.2.3/build-mpich/lib/LINUX64/libgwmol.lock @@ -92008,11 +92044,11 @@ Compiling yscal.F... Compiling ycopy.F... Compiling ydot.F... -Compiling ygemm.F... Compiling ygemv.F... +Compiling ygemm.F... Compiling iyamax.F... -Compiling ygesv.F... Compiling ygesvd.F... +Compiling ygesv.F... Compiling yaxpy.F... Compiling yspsvx.F... Compiling yposv.F... @@ -92042,11 +92078,11 @@ Compiling ysygv.F... Compiling ygeev.F... Compiling ygeevx.F... -Compiling ygels.F... Compiling ygelss.F... +Compiling ygels.F... Compiling ygtsv.F... -Compiling ypftrf.F... Compiling ypftri.F... +Compiling ypftrf.F... Compiling ytfsm.F... Compiling ygetrf.F... Compiling ygetri.F... @@ -92110,18 +92146,26 @@ Compiling errquit.F... Compiling util_sgroup.F... Compiling util_date.c... -Compiling ga_iter_diag.F... Compiling ga_maxelt.F... +Compiling ga_iter_diag.F... Compiling nga_idamax.F... -Compiling ga_pcg_min.F... Compiling ga_orth_vec.F... +Compiling ga_pcg_min.F... Compiling ga_ran_fill.F... Compiling ga_mix.F... -Compiling ga_list.F... Compiling ga_it_proj.F... +Compiling ga_list.F... Compiling ga_screen.F... Compiling ga_get_diag.F... Compiling seq_output.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_mat2col.F... Compiling util_ch_brd.F... Compiling two_ind_trn.F... @@ -92134,6 +92178,14 @@ Compiling ma_solve.F... Compiling ga_local_mdot.F... Compiling util_cpusec.F... +util_ch_brd.F:35:42: + + 31 | call ga_brdcst(type, ls, mitob1, origin) + | 2 +...... + 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) Compiling ga_trace_dg.F... Compiling util_file_name.F... Compiling util_speak.c... @@ -92141,51 +92193,58 @@ Compiling util_file_copy.c... Compiling util_file_unlink.c... Compiling util_sleep.c... -Compiling util_rtdb_state.F... -Compiling ecce_print.c... -ga_ran_fill.F:40:53: +ga_local_mdot.F:148:36: - 35 | call ga_put(g_a, ibot, itop, j, j, buf, bufsiz) - | 2 + 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) + | 2 ...... - 40 | call ga_put(g_a, ibot, itop, j, j, zbuf, bufsiz) - | 1 + 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_rtdb_state.F... +util_sgroup.F:168:54: + + 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) + | 2 + 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) + 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 ecce_print.c... Compiling util_job.F... Compiling util_getenv.F... -util_ch_brd.F:35:42: - - 31 | call ga_brdcst(type, ls, mitob1, origin) - | 2 -...... - 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) Compiling util_md.F... -Compiling util_wall_remain.c... Compiling ga_normf.F... +Compiling util_wall_remain.c... Compiling corr_mk_ref.F... +Compiling nw_inp_from_file.F... Compiling bgj.F... Compiling movecs_ecce.F... Compiling get_density.F... -Compiling nw_inp_from_file.F... Compiling moeig_read.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; + | ^~~~~~ +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_debug.c... Compiling ga_it2.F... Compiling ga_lkain_ext.F... Compiling freeze_input.F... +movecs_ecce.F:122:38: + + 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) + | 2 + 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) + 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 ga_extra.F... Compiling util_test.F... Compiling util_ga_test.F... Compiling util.c... -Compiling util_patch_test.F... -Compiling util_ndim_test.F... -Compiling util_perf_test.F... -Compiling util_test_lu.F... -Compiling util_test_eig.F... -Compiling util_dra_test.F... -Compiling util_eaf_test.F... -Compiling util_sf_test.F... freeze_input.F:83:51: 59 | if (.not. rtdb_put(rtdb, key, mt_log, 1, .true.)) @@ -92194,54 +92253,8 @@ 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_lkain_2cpl3.F... -Compiling util_io.F... -Compiling util_xyz.F... -ga_local_mdot.F:148:36: - - 63 | call dfill(nva*nvb, 0.0d0, dbl_mb(k_work), 1) - | 2 -...... - 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_mpinap.c... -movecs_ecce.F:122:38: - - 120 | call ecce_print1(ceval, mt_dbl, eval, nmo) - | 2 - 121 | call ecce_print1(cocc, mt_dbl, occ, nmo) - 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 ga_lkain_2cpl3_ext.F... -Compiling util_dgeev.F... -Compiling util_mygabcast.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; - | ^~~~~~ -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_getppn.c... -Compiling util_fadvise.c... -Compiling util_scalapack_info.F... -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 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_patch_test.F... +Compiling util_ndim_test.F... bgj.F:399:60: 69 | & 1, itype)) then @@ -92250,6 +92263,7 @@ 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_perf_test.F... corr_mk_ref.F:384:14: 156 | if (.not. rtdb_get(rtdb,'dft:dftmp2',mt_log,1,dftmp2)) @@ -92258,13 +92272,126 @@ 384 | $ NFrzVir) ) Then | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/LOGICAL(8)). -Compiling util_isnan.c... -Compiling util_gpu_affinity.F... -Compiling util_scalapack.F... -Compiling linux_printaff.c... -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -Making all in md5 -make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' +Compiling util_test_lu.F... +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_test_eig.F... +Compiling util_dra_test.F... +util_md.F:118:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:184:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 184 | 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) +util_md.F:257:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') + | 1 +Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) +util_md.F:323:37: + + 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') + | 2 +...... + 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_eaf_test.F... +Compiling util_sf_test.F... +Compiling ga_lkain_2cpl3.F... +Compiling util_io.F... +Compiling util_xyz.F... +util_ga_test.F:1198:35: + + 1198 | call ga_get(g_a, 1, n, 1, n, b, n) + | 1 +...... + 1560 | call ga_get(g_a, 1, n, 1, n, b, n) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). +util_ga_test.F:1232:52: + + 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) + | 1 +...... + 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)). +util_ga_test.F:975:25: + + 975 | call ga_scale(g_a, factor) + | 1 +...... + 1818 | call ga_scale(g_a, 0.123) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1012:29: + + 1012 | call ga_gather(g_a, v, iv, jv, m) + | 1 +...... + 1870 | call ga_gather(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1044:30: + + 1044 | call ga_scatter(g_a, v, iv, jv, m) + | 1 +...... + 1903 | call ga_scatter(g_a, v, iv, jv, m) + | 2 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_ga_test.F:1078:18: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). +util_ga_test.F:1078:38: + + 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) + | 1 +...... + 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)). util_dra_test.F:101:38: 101 | call ga_put(g_a, 1, n, j, j, a(1, j), n) @@ -92289,14 +92416,7 @@ 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)). -util_sgroup.F:168:54: - - 166 | if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.)) - | 2 - 167 | & call errquit('util_sggo: rtdb_put nodisk failed',1,RTDB_ERR) - 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_mpinap.c... ga_lkain_2cpl3.F:111:34: 95 | & converge_precond)) @@ -92329,144 +92449,7 @@ 1301 | call ga_print(g_x) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) -util_eaf_test.F:371:30: - - 190 | $ DMAP(iter), - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:371:38: - - 191 | $ buf(1), buf_sz)) - | 2 -...... - 371 | ierr = eaf_write(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). -util_eaf_test.F:387:29: - - 219 | $ DMAP(iter), - | 2 -...... - 387 | ierr = eaf_read(fd, offset, buf, nwrite) - | 1 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_eaf_test.F:387:37: - - 220 | $ buf2(1), buf_sz)) - | 2 -...... - 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)). -util_patch_test.F:626:42: - - 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 1 -...... - 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:629:38: - - 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 1 -...... - 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:649:33: - - 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 1 -...... - 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:785:60: - - 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 1 -...... - 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:821:24: - - 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 1 -...... - 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:822:25: - - 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 1 -...... - 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_patch_test.F:403:36: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -util_patch_test.F:403:41: - - 403 | call ga_matmul_patch('n','n', 1d0, 0d0, - | 1 -...... - 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)). -ga_lkain_2cpl3.F:1025:14: - - 1025 | if (debug1) then - | ^ -Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] -ga_lkain_2cpl3.F:602:20: - - 602 | logical debug1 - | ^ -note: 'debug1' was declared here -util_md.F:118:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 118 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:184:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 184 | 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) -util_md.F:257:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 257 | if(lpara) call ga_dgop(mag_d09,rms0,1,'+') - | 1 -Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) -util_md.F:323:37: - - 101 | if(lpara) call ga_dgop(mag_d08,xt,3,'+') - | 2 -...... - 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 ga_lkain_2cpl3_ext.F... ga_it2.F:969:55: 966 | call ga_put(g_a, 1, nsub-1, 1, nsub-1, a, maxmaxsub) @@ -92547,78 +92530,121 @@ 1324 | if (.not. rtdb_put(rtdb, 'solver:restart', MT_int, 1, restr)) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). -util_ga_test.F:1198:35: +Compiling util_dgeev.F... +ga_lkain_2cpl3.F:1025:14: - 1198 | call ga_get(g_a, 1, n, 1, n, b, n) - | 1 + 1025 | if (debug1) then + | ^ +Warning: 'debug1' may be used uninitialized [-Wmaybe-uninitialized] +ga_lkain_2cpl3.F:602:20: + + 602 | logical debug1 + | ^ +note: 'debug1' was declared here +util_eaf_test.F:371:30: + + 190 | $ DMAP(iter), + | 2 ...... - 1560 | call ga_get(g_a, 1, n, 1, n, b, n) - | 2 -Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(4)). -util_ga_test.F:1232:52: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:371:38: - 1232 | call ga_put(g_a, ilo, ihi, jlo, jhi, a(ilo, jlo), n) - | 1 + 191 | $ buf(1), buf_sz)) + | 2 ...... - 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: + 371 | ierr = eaf_write(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(8)). +util_eaf_test.F:387:29: - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 + 219 | $ DMAP(iter), + | 2 ...... - 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: + 387 | ierr = eaf_read(fd, offset, buf, nwrite) + | 1 +Warning: Type mismatch between actual argument at (1) and actual argument at (2) (INTEGER(8)/REAL(8)). +util_eaf_test.F:387:37: - 891 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 1 + 220 | $ buf2(1), buf_sz)) + | 2 ...... - 1700 | call ga_acc(g_a, ilo, ihi, jlo, jhi, b(ilo, jlo), n, x) - | 2 + 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_mygabcast.c... +Compiling util_getppn.c... +util_patch_test.F:626:42: + + 626 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 1 +...... + 1115 | call ga_fill_patch(g_a, 2,n/2, 2,n, val) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:975:25: +util_patch_test.F:629:38: - 975 | call ga_scale(g_a, factor) - | 1 + 629 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 1 ...... - 1818 | call ga_scale(g_a, 0.123) - | 2 + 1118 | call ga_get(g_a, 1,n/2, j,j, buf,n/2) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1012:29: +util_patch_test.F:649:33: - 1012 | call ga_gather(g_a, v, iv, jv, m) - | 1 + 649 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 1 ...... - 1870 | call ga_gather(g_a, v, iv, jv, m) - | 2 + 1138 | call ga_put(g_a,1,n,j,j,a(1,j),n) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1044:30: +util_patch_test.F:785:60: - 1044 | call ga_scatter(g_a, v, iv, jv, m) - | 1 + 785 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 1 ...... - 1903 | call ga_scatter(g_a, v, iv, jv, m) - | 2 + 1275 | call ga_scale_patch(g_b, bilo,bilo+n/2,bjlo, bjlo+n/3,val) + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:18: +util_patch_test.F:821:24: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 + 821 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 1 ...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 + 1312 | call ga_add_patch(alpha, g_a, ailo,ailo+n/2, ajlo, ajlo+n/3, + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). -util_ga_test.F:1078:38: +util_patch_test.F:822:25: - 1078 | call ga_add((0.1d0,-.1d0), g_a, (0.9d0,-.9d0), g_b, g_b) - | 1 + 822 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 1 ...... - 1771 | call ga_add(0.1, g_a, 0.9, g_b, g_b) - | 2 + 1313 | $ beta, g_b, bilo,bilo+n/2, bjlo, bjlo+n/3, + | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(4)). +util_patch_test.F:403:36: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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)). +util_patch_test.F:403:41: + + 403 | call ga_matmul_patch('n','n', 1d0, 0d0, + | 1 +...... + 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_fadvise.c... +Compiling util_scalapack_info.F... +Compiling ga_conjg.F... +Compiling nwmolden.F... +Compiling ao_1prdm_read.F... +Compiling ao_1prdm_write.F... ga_extra.F:52:47: 44 | call ga_get(g_a, i, i, j, j, number, 1) @@ -92635,72 +92661,24 @@ 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)). +Compiling util_strips.F... +Compiling util_poltensor.F... +Compiling util_mygop.F... +Compiling util_isnan.c... +Compiling util_gpu_affinity.F... +Compiling util_scalapack.F... +Compiling linux_printaff.c... +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +Making all in md5 +make[3]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' Compiling md5wrap.c... -Compiling ga_matpow.F... -Compiling util_pack.F... -Compiling mabyte_fill.F... -Compiling ga_it_lsolve.F... -Compiling ga_it_orth.F... -Compiling ga_orthog.F... 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]) | ^~~~~~~~~~~~~~~~~~~~~~ -Compiling util_jacobi.F... -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 util_eri_cholesky.F... -Compiling util_test_cholesky.F... -Compiling util_sillysort.F... -util_pack.F:134:28: - - 77 | call ifill(ndo, 0, unpacked(i1-base), 1) - | 2 -...... - 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)). -Compiling util_talker.c... make[4]: Entering directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' -util_talker.c: In function 'util_talker_': -util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] - 23 | int sock = 0, valread; - | ^~~~~~~ -ga_it_lsolve.F:235:72: - - 235 | convg_ratio = rnorm/rnorm_prev - | ^ -Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] -ga_it_lsolve.F:77:40: - - 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio - | ^ -note: 'rnorm_prev' was declared here -nxtask.F:125:72: - - 125 | end - | ^ -Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] -nxtask.F:36:30: - - 36 | integer function nxtask0(nproc, ichunk, skipfirst) - | ^ -note: '__result_nxtask0' was declared here -util_mirror.F:24:23: - - 24 | call nga_inquire(g_a, type, ndim, dims) - | 1 -...... - 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] -make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' -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 +Compiling util_pack.F... +Compiling ga_matpow.F... +Compiling mabyte_fill.F... ga_lkain_2cpl3_ext.F:5289:72: 5289 | & 'getdiffs_Az1z1: failed op ne +1 or -1') @@ -92711,6 +92689,7 @@ 5297 | call errquit('getdiffs_Az1z1: failed nsub lt 6') | 1 Warning: Missing actual argument for argument '_formal_8' at (1) +Compiling ga_it_lsolve.F... ga_lkain_2cpl3_ext.F:2495:44: 2495 | call ga_get(g_xr1,1,n2,ivec,ivec,dbl_mb(k_x),1) @@ -92727,6 +92706,7 @@ 6197 | call ga_put(g_a,i,i,j,j,number,1) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/COMPLEX(8)). +Compiling ga_it_orth.F... ga_lkain_2cpl3_ext.F:6128:27: 5698 | call ga_add_patch(one_cmplx,g_zr1,1,n1,1,nvec, @@ -92751,6 +92731,62 @@ 123 | & acc)) acc = 1d-4*tol | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/LOGICAL(8)). +Compiling ga_orthog.F... +Compiling ga_asymmetr.c... +Compiling util_jacobi.F... +Compiling ga_accback.c... +Compiling util_gnxtval.c... +Compiling nxtask.F... +Compiling util_mirror.F... +Compiling ga_copy_dz.F... +Compiling util_eri_cholesky.F... +util_pack.F:134:28: + + 77 | call ifill(ndo, 0, unpacked(i1-base), 1) + | 2 +...... + 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)). +Compiling util_test_cholesky.F... +Compiling util_sillysort.F... +Compiling util_talker.c... +ga_it_lsolve.F:235:72: + + 235 | convg_ratio = rnorm/rnorm_prev + | ^ +Warning: 'rnorm_prev' may be used uninitialized [-Wmaybe-uninitialized] +ga_it_lsolve.F:77:40: + + 77 | double precision rnorm, rnorm_prev, bnorm, convg_ratio + | ^ +note: 'rnorm_prev' was declared here +nxtask.F:125:72: + + 125 | end + | ^ +Warning: '__result_nxtask0' may be used uninitialized [-Wmaybe-uninitialized] +nxtask.F:36:30: + + 36 | integer function nxtask0(nproc, ichunk, skipfirst) + | ^ +note: '__result_nxtask0' was declared here +util_talker.c: In function 'util_talker_': +util_talker.c:23:19: warning: unused variable 'valread' [-Wunused-variable] + 23 | int sock = 0, valread; + | ^~~~~~~ +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) + | 1 +...... + 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) +make[3]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util' +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 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[4]: Leaving directory '/build/reproducible-path/nwchem-7.2.3/build-mpich/src/util/md5' @@ -96346,7 +96382,7 @@ 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.3139883 +Could not open file: tce_mrcc_sublock.F.2451261 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 @@ -97434,10 +97470,10 @@ make[1]: Leaving directory '/build/reproducible-path/nwchem-7.2.3' dh_md5sums dh_builddeb -dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_amd64.deb'. dpkg-deb: building package 'nwchem-openmpi-dbgsym' in '../nwchem-openmpi-dbgsym_7.2.3-7_amd64.deb'. 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_amd64.deb'. +dpkg-deb: building package 'nwchem-mpich-dbgsym' in '../nwchem-mpich-dbgsym_7.2.3-7_amd64.deb'. dpkg-deb: building package 'nwchem-mpich' in '../nwchem-mpich_7.2.3-7_amd64.deb'. dpkg-deb: building package 'nwchem-data' in '../nwchem-data_7.2.3-7_all.deb'. dpkg-genbuildinfo --build=binary -O../nwchem_7.2.3-7_amd64.buildinfo @@ -97447,12 +97483,14 @@ 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/1658708/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1658708/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/631069 and its subdirectories -I: Current time: Mon Mar 30 11:45:19 -12 2026 -I: pbuilder-time-stamp: 1774914319 +I: removing directory /srv/workspace/pbuilder/1658708 and its subdirectories +I: Current time: Wed Feb 26 15:35:31 +14 2025 +I: pbuilder-time-stamp: 1740533731