StartDate: 2019-04-20 11:12:04+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-scaling... success :-) #################### Running Image cp2k-scaling #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch 9b854928f9428404e08014e66c830cb9ebc75b77 -> FETCH_HEAD HEAD is now at 9b85492 Docker: Simplify ci_entrypoint.sh after CI refactoring CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring ========== Running Test ========== ========== Compiling CP2K ========== Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.popt \ LIBDIR=/workspace/cp2k/lib/local/popt/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/popt/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for popt ... Resolving dependencies for popt ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/popt/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/popt/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/popt/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/popt/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kmpiwrap.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/popt/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/popt/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/popt/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/popt/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kao.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kao.a Updating archive /workspace/cp2k/lib/local/popt/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/popt/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/popt/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/popt/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/popt/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kswarm.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 ar: creating /workspace/cp2k/lib/local/popt/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kstart.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:37 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/popt/exts/dbcsr' cp2k.F90 mpif90 -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:37 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/popt -o /workspace/cp2k/exe/local/cp2k.popt cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/popt/exts/dbcsr -ldbcsr -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -lopenblas -lstdc++ Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.psmp \ LIBDIR=/workspace/cp2k/lib/local/psmp/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/psmp/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for psmp ... Resolving dependencies for psmp ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/psmp/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/psmp/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/psmp/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/psmp/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/psmp/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kao.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kao.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmotion.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kstart.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:46 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/psmp/exts/dbcsr' cp2k.F90 mpif90 -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa_openmp-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/include -I/opt/cp2k-toolchain/install/sirius-6.1.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:46 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-master-429a80027a2ec2c97e2f6d9a3dc84843f2739865/lib' -L'/opt/cp2k-toolchain/install/sirius-6.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.1.2/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/psmp -o /workspace/cp2k/exe/local/cp2k.psmp cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/psmp/exts/dbcsr -ldbcsr -ljsonfortran -lsirius_f -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas_omp -lstdc++ Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.ssmp \ LIBDIR=/workspace/cp2k/lib/local/ssmp/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/ssmp/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for ssmp ... Resolving dependencies for ssmp ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/ssmp/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/ssmp/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/ssmp/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/ssmp/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kbase.a ar: ar: creating /workspace/cp2k/lib/local/ssmp/libcp2khfxbase.a creating /workspace/cp2k/lib/local/ssmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/ssmp/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/ssmp/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kao.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kao.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kmotion.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kstart.a /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__SPGLIB -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:56 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/ssmp/exts/dbcsr' cp2k.F90 /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gfortran -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__SPGLIB -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:56 UTC 2019\"" -D__COMPILE_HOST="\"4ebfab2ebf34\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/ssmp -o /workspace/cp2k/exe/local/cp2k.ssmp cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/ssmp/exts/dbcsr -ldbcsr -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lfftw3_omp -lopenblas_omp -lstdc++ ========== Running Scaling Test ========== Running tests for H2O-32.inp ... Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../../exe/local/cp2k.popt -i H2O-32.inp -o H2O-32-popt-8x1.out Final total energy: -550.50556087855603 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.005 90.240 90.240 qs_mol_dyn_low 1 2.0 0.002 0.003 90.135 90.139 qs_forces 11 3.9 0.001 0.001 90.104 90.105 qs_energies 11 4.9 0.001 0.001 83.031 83.033 scf_env_do_scf 11 5.9 0.001 0.001 75.941 75.941 scf_env_do_scf_inner_loop 105 6.5 0.005 0.012 71.605 71.606 velocity_verlet 10 3.0 0.001 0.001 52.583 52.587 qs_rho_update_rho 116 7.6 0.001 0.001 42.308 42.310 calculate_rho_elec 116 8.6 35.945 36.517 42.307 42.310 rebuild_ks_matrix 116 8.3 0.001 0.001 35.812 35.821 qs_ks_build_kohn_sham_matrix 116 9.3 0.014 0.015 35.811 35.821 qs_ks_update_qs_env 116 7.6 0.001 0.001 31.685 31.694 sum_up_and_integrate 116 10.3 0.047 0.051 30.764 30.774 integrate_v_rspace 116 11.3 26.000 26.657 30.716 30.728 pw_transfer 1403 11.6 0.072 0.075 7.839 7.981 fft_wrap_pw1pw2 1171 12.6 0.009 0.009 7.626 7.763 fft_wrap_pw1pw2_140 475 13.2 0.516 0.542 6.915 7.130 density_rs2pw 116 9.6 0.005 0.006 5.448 6.430 dbcsr_multiply_generic 2150 12.4 0.090 0.093 5.908 5.926 fft3d_ps 1171 14.6 4.459 4.704 5.824 5.888 qs_scf_new_mos 105 7.5 0.001 0.001 5.024 5.035 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.023 5.034 init_scf_run 11 5.9 0.000 0.001 4.609 4.609 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.609 4.609 ot_scf_mini 105 9.5 0.005 0.005 4.556 4.561 init_scf_loop 11 6.9 0.000 0.000 4.325 4.325 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.243 4.244 wfi_extrapolate 11 7.9 0.001 0.001 4.112 4.112 rs_pw_transfer 950 11.9 0.011 0.013 3.015 4.049 multiply_cannon 2150 13.4 0.181 0.185 3.485 3.552 potential_pw2rs 116 12.3 0.007 0.008 3.351 3.358 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 2.702 2.823 ot_mini 105 10.5 0.001 0.001 2.633 2.639 rs_pw_transfer_RS2PW_140 127 11.5 0.408 0.423 1.428 2.468 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.370 2.370 mp_waitany 3048 13.7 1.293 2.329 1.293 2.329 rs_distribute_matrix 243 10.9 0.353 0.378 1.526 2.096 multiply_cannon_multrec 8600 14.4 2.052 2.086 2.060 2.096 make_m2s 4300 13.4 0.058 0.060 1.741 1.790 mp_alltoall_d11v 2117 13.8 1.065 1.746 1.065 1.746 mp_waitall_1 91634 16.2 1.557 1.713 1.557 1.713 build_core_ppl_forces 11 5.9 1.588 1.663 1.588 1.663 qs_ot_get_derivative 105 11.5 0.001 0.001 1.512 1.518 qs_vxc_create 116 10.3 0.001 0.001 1.386 1.456 xc_vxc_pw_create 116 11.3 0.066 0.070 1.385 1.455 make_images 4300 14.4 0.123 0.126 1.365 1.406 build_core_hamiltonian_matrix 11 6.9 0.000 0.001 1.338 1.390 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.171 1.229 xc_functional_eval 116 13.3 1.129 1.191 1.129 1.191 ot_diis_step 105 11.5 0.004 0.004 1.114 1.114 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.068 1.075 apply_single 116 13.6 0.000 0.000 1.067 1.074 rs_pw_transfer_PW2RS_140 127 13.9 0.531 0.557 1.015 1.054 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.988 1.031 mp_alltoall_z22v 1171 16.6 0.819 1.020 0.819 1.020 build_core_ppl 11 7.9 0.898 0.932 0.898 0.932 prepare_preconditioner 11 7.9 0.000 0.000 0.832 0.835 make_preconditioner 11 8.9 0.000 0.000 0.832 0.835 multiply_cannon_metrocomm3 8600 14.4 0.021 0.021 0.731 0.822 dbcsr_finalize 5430 13.5 0.020 0.021 0.717 0.783 yz_to_x 591 15.1 0.214 0.243 0.658 0.778 dbcsr_merge_all 4499 14.7 0.213 0.267 0.681 0.747 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.729 0.742 x_to_yz 580 16.1 0.319 0.342 0.694 0.741 qs_ot_get_p 116 10.4 0.001 0.001 0.723 0.727 mp_sum_d 4062 11.9 0.427 0.667 0.427 0.667 pw_scatter_p 580 15.2 0.655 0.664 0.655 0.664 pw_gather_p 591 14.1 0.566 0.606 0.566 0.606 make_images_data 4300 15.4 0.042 0.045 0.549 0.600 fft_wrap_pw1pw2_50 232 14.0 0.041 0.049 0.556 0.590 qs_create_task_list 11 7.9 0.000 0.000 0.586 0.589 generate_qs_task_list 11 8.9 0.342 0.363 0.586 0.589 pw_poisson_solve 116 10.3 0.390 0.400 0.576 0.577 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.549 0.551 calculate_dm_sparse 116 9.5 0.001 0.001 0.524 0.539 hybrid_alltoall_any 4453 16.3 0.103 0.195 0.482 0.538 build_kinetic_matrix 22 6.9 0.496 0.515 0.504 0.524 build_overlap_matrix 22 6.9 0.481 0.497 0.492 0.509 rs_grid_zero 602 10.7 0.452 0.482 0.452 0.482 build_core_ppnl_forces 11 5.9 0.433 0.475 0.433 0.475 calculate_rho_core 11 7.9 0.016 0.017 0.395 0.438 qs_ot_get_derivative_taylor 56 13.0 0.001 0.001 0.432 0.434 make_images_pack 4300 15.4 0.396 0.404 0.405 0.413 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.399 0.400 pw_copy 928 12.7 0.361 0.372 0.361 0.372 qs_ot_p2m_diag 50 11.0 0.010 0.010 0.354 0.355 dbcsr_complete_redistribute 329 12.2 0.115 0.123 0.324 0.353 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.337 0.338 qs_ot_get_orbitals 105 10.5 0.000 0.001 0.319 0.321 cp_fm_cholesky_invert 11 10.9 0.292 0.316 0.292 0.316 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.286 0.292 dbcsr_make_dense_low 7309 15.5 0.039 0.041 0.280 0.289 dbcsr_make_images_dense 3718 14.7 0.030 0.031 0.277 0.286 rs_pw_transfer_PW2RS_50 116 14.3 0.118 0.125 0.244 0.282 tree_to_linear_d 1052 14.6 0.226 0.264 0.226 0.264 distribute_tasks 11 9.9 0.067 0.068 0.244 0.262 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.260 0.260 calculate_ecore_overlap 22 5.9 0.000 0.000 0.126 0.247 multiply_cannon_metrocomm1 8600 14.4 0.009 0.009 0.192 0.239 cp_fm_syevd 50 13.0 0.000 0.000 0.236 0.237 cp_fm_redistribute_end 50 14.0 0.116 0.229 0.117 0.229 make_dense_data 7309 16.5 0.198 0.204 0.220 0.227 cp_fm_syevd_base 50 14.0 0.111 0.223 0.111 0.223 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.212 0.220 rs_pw_transfer_RS2PW_50 116 11.6 0.103 0.109 0.184 0.195 dbcsr_trace_a_b_d 1166 11.9 0.148 0.154 0.188 0.195 dbcsr_data_copy_aa2 2694 15.1 0.179 0.189 0.179 0.189 mp_sum_l 10230 13.5 0.165 0.189 0.165 0.189 dbcsr_copy 2125 11.8 0.159 0.168 0.178 0.186 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.155 0.180 pw_axpy 580 10.6 0.166 0.170 0.166 0.170 cp_fm_cholesky_decompose 22 10.9 0.158 0.169 0.158 0.169 dbcsr_create_new 30599 14.9 0.083 0.088 0.157 0.164 mp_allgather_i34 2150 14.4 0.083 0.164 0.083 0.164 make_images_sizes 4300 15.4 0.004 0.004 0.111 0.140 make_basis_sm 11 9.8 0.000 0.000 0.134 0.137 mp_alltoall_i44 4300 16.4 0.107 0.136 0.107 0.136 fft_wrap_pw1pw2_20 232 14.0 0.011 0.013 0.120 0.133 build_core_ppnl 11 7.9 0.111 0.130 0.111 0.130 ot_scf_init 11 7.9 0.001 0.001 0.121 0.129 reorthogonalize_vectors 10 9.0 0.000 0.000 0.120 0.123 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.093 0.120 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.116 0.119 arnoldi_extremal 116 11.4 0.001 0.001 0.118 0.119 arnoldi_normal_ev 116 12.4 0.002 0.002 0.117 0.118 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.115 0.115 calculate_ptrace_kp 232 9.3 0.000 0.001 0.114 0.115 load_balance_distributed 11 10.9 0.000 0.000 0.095 0.114 compute_load_list 22 11.9 0.058 0.061 0.092 0.110 dbcsr_special_finalize 6450 15.4 0.012 0.012 0.102 0.108 integrate_v_core_rspace 11 7.9 0.010 0.012 0.096 0.104 dbcsr_destroy 29596 14.1 0.041 0.043 0.088 0.094 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.090 0.091 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.089 0.091 get_current_loads 110 11.7 0.038 0.039 0.069 0.090 dbcsr_make_dense 1732 13.9 0.008 0.008 0.085 0.088 pw_zero 116 10.6 0.081 0.085 0.081 0.085 cp_fm_upper_to_full 22 12.4 0.062 0.082 0.062 0.082 dbcsr_add_d 1679 12.8 0.002 0.002 0.078 0.080 build_subspace 116 13.4 0.006 0.006 0.079 0.080 mp_alltoall_i22 621 13.8 0.053 0.079 0.053 0.079 dbcsr_add_anytype 1679 13.8 0.041 0.042 0.076 0.078 dbcsr_data_release 152416 16.1 0.062 0.068 0.071 0.077 cp_gemm 81 9.0 0.000 0.000 0.073 0.074 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.073 0.074 cp_fm_gemm 81 11.0 0.073 0.074 0.073 0.074 calculate_first_density_matrix 1 7.0 0.000 0.000 0.072 0.072 dbcsr_make_undense 1732 13.9 0.051 0.052 0.068 0.071 dbcsr_desymmetrize_deep 153 12.3 0.026 0.029 0.066 0.069 dbcsr_data_new 82672 15.7 0.049 0.051 0.067 0.069 qs_init_subsys 1 2.0 0.001 0.001 0.069 0.069 quick_finalize 6249 16.5 0.020 0.021 0.064 0.068 qs_env_setup 1 3.0 0.000 0.000 0.066 0.066 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.065 0.066 pw_env_rebuild 1 5.0 0.000 0.000 0.065 0.066 dbcsr_matrix_vector_mult 1666 14.0 0.010 0.010 0.064 0.065 dbcsr_make_untransposed_blocks 2581 13.3 0.045 0.053 0.051 0.059 setup_buffer_matrices 4300 14.4 0.015 0.015 0.058 0.059 rs_pw_transfer_PW2RS_20 116 14.3 0.030 0.032 0.053 0.056 merge_index 4499 15.7 0.051 0.053 0.051 0.053 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.052 0.053 mp_alltoall_l 121 12.6 0.032 0.053 0.032 0.053 rs_pw_transfer_RS2PW_20 116 11.6 0.030 0.032 0.050 0.052 dbcsr_sort_indices 13314 16.4 0.049 0.052 0.049 0.052 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.048 0.050 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.044 0.046 multiply_cannon_metrocomm4 6450 14.4 0.020 0.020 0.043 0.045 dbcsr_fill_wm_from_matrix 431 13.9 0.041 0.043 0.042 0.044 dbcsr_make_index_exist 30599 15.9 0.036 0.038 0.042 0.044 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.044 0.044 pw_grid_setup 4 6.0 0.000 0.000 0.043 0.043 pw_grid_setup_internal 4 7.0 0.001 0.001 0.043 0.043 create_local_tasks 11 10.9 0.030 0.032 0.043 0.043 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.040 0.043 dbcsr_set 4138 14.9 0.003 0.004 0.039 0.042 dbcsr_iterator_start 32884 15.9 0.031 0.032 0.039 0.040 dbcsr_zero 4236 15.8 0.036 0.039 0.036 0.039 mp_isend_dv 18259 15.7 0.036 0.038 0.036 0.038 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.016 0.017 0.037 0.038 dbcsr_new_transposed 933 13.3 0.008 0.009 0.035 0.036 setup_rec_index_2d 4300 14.4 0.031 0.032 0.031 0.032 dbcsr_iterator_stop 32884 15.9 0.026 0.027 0.030 0.031 pw_grid_sort 4 8.0 0.020 0.021 0.030 0.030 fft_wrap_pw1pw2_10 232 14.0 0.002 0.003 0.026 0.030 dbcsr_reserve_blocks 728 14.3 0.024 0.025 0.027 0.028 multiply_cannon_metrocomm2 4300 14.4 0.012 0.012 0.027 0.028 mp_sum_dm 438 4.9 0.024 0.028 0.024 0.028 mp_isendrecv_dv 4872 14.0 0.024 0.026 0.024 0.026 md_write_output 11 3.9 0.003 0.021 0.004 0.026 md_output 10 3.0 0.000 0.000 0.005 0.025 dbcsr_merge_single_wm 836 14.5 0.006 0.006 0.024 0.025 mp_bcast_b 1731 13.6 0.017 0.025 0.017 0.025 dbcsr_switch_data_area 16920 16.4 0.012 0.012 0.023 0.024 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.010 0.010 0.023 0.023 update_particle_set 20 4.0 0.000 0.000 0.020 0.023 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.020 0.022 mp_sum_dv 6489 15.2 0.020 0.022 0.020 0.022 copy_fm_to_dbcsr_bc 176 12.2 0.011 0.012 0.020 0.021 load_balance_replicated 11 10.9 0.004 0.004 0.021 0.021 mp_isend_iv 22059 15.8 0.019 0.021 0.019 0.021 dbcsr_make_dists_dense 1859 13.7 0.016 0.016 0.020 0.021 dbcsr_work_create 11564 14.7 0.014 0.015 0.019 0.020 compute_max_radius 1 6.0 0.018 0.020 0.018 0.020 mp_allocate_d 22825 17.3 0.018 0.019 0.018 0.019 external_control 115 7.1 0.000 0.001 0.012 0.018 dbcsr_make_index_list 6450 14.4 0.018 0.018 0.018 0.018 cp_fm_create 325 12.3 0.016 0.018 0.016 0.018 dbcsr_redistribute 139 14.6 0.004 0.004 0.017 0.018 mp_cart_create 158 13.2 0.010 0.018 0.010 0.018 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.009 0.015 0.017 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.015 0.016 dbcsr_sort_data 836 15.5 0.015 0.016 0.015 0.016 mp_sum_b 3751 13.7 0.015 0.015 0.015 0.015 arnoldi_init 116 13.4 0.001 0.002 0.015 0.015 dbcsr_work_destroy_all 11564 15.7 0.011 0.012 0.014 0.015 copy_dbcsr_to_fm_bc 153 12.3 0.013 0.014 0.014 0.014 fill_hash_tables 2150 16.4 0.013 0.014 0.013 0.014 compute_evals 116 13.4 0.013 0.014 0.013 0.014 parser_read_line 2733 4.0 0.001 0.001 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 mp_irecv_dv 18766 15.7 0.011 0.013 0.011 0.013 parser_read_line_low 5 5.0 0.003 0.008 0.013 0.013 build_neighbor_lists_sab_all 11 7.9 0.012 0.013 0.012 0.013 mp_deallocate_d 22825 17.2 0.011 0.012 0.011 0.012 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 broadcast_input_information 5 6.0 0.000 0.000 0.010 0.011 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 pw_scale 116 10.3 0.010 0.010 0.010 0.010 mp_irecv_iv 22070 15.8 0.008 0.010 0.008 0.010 build_neighbor_lists_sab_orb 11 7.9 0.010 0.010 0.010 0.010 mp_alltoall_l11v 11 11.9 0.009 0.010 0.009 0.010 sort_shells 4 9.0 0.010 0.010 0.010 0.010 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.008 0.010 mp_alltoall_i11v 1557 13.9 0.008 0.010 0.008 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.007 0.008 0.008 0.009 cp_fm_redistribute_start 50 14.0 0.006 0.007 0.008 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.009 0.006 0.009 mp_deallocate_i 27382 16.6 0.009 0.009 0.009 0.009 dbcsr_iterator_seek 32884 16.9 0.008 0.009 0.008 0.009 mp_bcast_dv 1716 16.0 0.006 0.008 0.006 0.008 mp_bcast_i 105 3.0 0.007 0.008 0.007 0.008 pw_grid_assign 4 8.0 0.008 0.008 0.008 0.008 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 mp_allocate_i 27382 16.9 0.007 0.008 0.007 0.008 wfs_update 11 5.9 0.000 0.000 0.007 0.008 dbcsr_matrix_vector_mult_local 1666 15.0 0.005 0.005 0.008 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.004 0.008 0.008 dbcsr_make_dbcsr_index 13479 16.4 0.007 0.008 0.007 0.008 cp_fm_release 330 12.1 0.006 0.008 0.006 0.008 mp_sum_iv 362 12.0 0.006 0.007 0.006 0.007 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.007 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.005 0.007 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.007 0.007 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.007 0.007 pw_poisson_rebuild 116 11.3 0.003 0.007 0.003 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.007 0.006 0.007 create_fast_row_vec_access_d 1666 16.0 0.003 0.003 0.005 0.006 create_fast_col_vec_access_d 1666 16.0 0.003 0.003 0.005 0.005 DGKS_ortho_d 1550 14.0 0.001 0.003 0.004 0.005 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.005 0.005 get_fft_scratch 1172 15.6 0.004 0.005 0.004 0.005 dbcsr_scale_by_vector_anytype 205 11.2 0.004 0.005 0.005 0.005 dbcsr_copy_into_existing 22 7.9 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 dbcsr_get_data_size_used 5114 14.7 0.004 0.005 0.004 0.005 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 dbcsr_scale_anytype 1901 14.8 0.003 0.004 0.004 0.004 dbcsr_scale_d 222 13.5 0.000 0.000 0.004 0.004 transpose_index_local 933 14.3 0.002 0.002 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 mp_bcast_av 554 1.0 0.002 0.002 0.004 0.004 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.003 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 optimize_load_list 11 11.9 0.000 0.000 0.003 0.004 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.003 0.004 mp_environ_l 1703 14.3 0.003 0.004 0.003 0.004 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.004 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 mp_bcast_i3 11 12.9 0.002 0.003 0.002 0.003 mp_maxloc_dv 1109 1.0 0.003 0.003 0.003 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 mp_max_l 22 2.0 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.001 0.002 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.002 0.003 0.002 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.002 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 mp_sum_root_iv 11 12.9 0.000 0.002 0.000 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.002 mp_sync 54 13.9 0.002 0.002 0.002 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 pw_create 373 12.8 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.001 0.002 0.001 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.001 0.002 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 build_neighbor_lists_sab_core 11 7.9 0.001 0.001 0.001 0.001 mp_max_i 371 1.6 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 mp_comm_split 50 15.0 0.001 0.001 0.001 0.001 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_dup 8 6.5 0.001 0.001 0.001 0.001 mp_bcast_iv 25 4.8 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 524 13.1 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 fft3d_s 1 2.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.001 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 dump_info_core_hamiltonian 22 6.9 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 mp_sum_im 55 13.6 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 mp_sum_lv 20 4.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 mpools_rebuild_fm_pools 1 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 atom2d_build *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.1.0, git hash: d376b2ebd2ba9433bf8085da5dc66667feae378f 11 7.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=1 mpiexec -np 8 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-8x1.out Final total energy: -550.50556087855603 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.005 90.268 90.269 qs_mol_dyn_low 1 2.0 0.002 0.003 90.157 90.161 qs_forces 11 3.9 0.001 0.001 90.126 90.127 qs_energies 11 4.9 0.001 0.001 82.974 82.975 scf_env_do_scf 11 5.9 0.001 0.001 76.016 76.017 scf_env_do_scf_inner_loop 105 6.5 0.005 0.012 71.827 71.828 velocity_verlet 10 3.0 0.001 0.001 52.388 52.391 qs_rho_update_rho 116 7.6 0.001 0.001 42.080 42.081 calculate_rho_elec 116 8.6 36.120 36.468 42.079 42.080 rebuild_ks_matrix 116 8.3 0.001 0.001 35.706 35.712 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.016 35.706 35.711 qs_ks_update_qs_env 116 7.6 0.001 0.001 31.614 31.620 sum_up_and_integrate 116 10.3 0.050 0.055 30.719 30.738 integrate_v_rspace 116 11.3 26.398 26.674 30.669 30.691 pw_transfer 1403 11.6 0.068 0.070 7.695 7.812 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 7.475 7.589 fft_wrap_pw1pw2_140 475 13.2 0.536 0.556 6.770 6.903 dbcsr_multiply_generic 2150 12.4 0.094 0.096 6.239 6.252 density_rs2pw 116 9.6 0.005 0.006 5.134 5.676 fft3d_ps 1171 14.6 4.294 4.514 5.537 5.639 qs_scf_new_mos 105 7.5 0.001 0.001 5.414 5.424 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.413 5.423 ot_scf_mini 105 9.5 0.005 0.005 4.933 4.937 init_scf_run 11 5.9 0.000 0.001 4.531 4.531 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.531 4.531 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.188 4.188 init_scf_loop 11 6.9 0.000 0.000 4.178 4.178 wfi_extrapolate 11 7.9 0.001 0.001 4.079 4.079 multiply_cannon 2150 13.4 0.221 0.224 3.550 3.605 potential_pw2rs 116 12.3 0.008 0.008 3.181 3.189 rs_pw_transfer 950 11.9 0.011 0.012 2.552 3.134 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 2.771 2.959 ot_mini 105 10.5 0.001 0.001 2.912 2.917 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.314 2.314 multiply_cannon_multrec 8600 14.4 2.059 2.093 2.068 2.102 make_m2s 4300 13.4 0.061 0.063 1.925 1.963 qs_ot_get_derivative 105 11.5 0.001 0.001 1.751 1.754 build_core_ppl_forces 11 5.9 1.619 1.735 1.619 1.735 rs_pw_transfer_RS2PW_140 127 11.5 0.335 0.384 1.148 1.728 rs_distribute_matrix 243 10.9 0.345 0.381 1.223 1.659 mp_waitany 3048 13.7 1.060 1.616 1.060 1.616 mp_waitall_1 91634 16.2 1.476 1.594 1.476 1.594 make_images 4300 14.4 0.174 0.176 1.443 1.475 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.356 1.416 qs_vxc_create 116 10.3 0.002 0.002 1.353 1.407 xc_vxc_pw_create 116 11.3 0.067 0.069 1.352 1.405 mp_alltoall_d11v 2117 13.8 0.758 1.237 0.758 1.237 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.162 1.215 xc_functional_eval 116 13.3 1.120 1.176 1.120 1.176 ot_diis_step 105 11.5 0.004 0.004 1.155 1.155 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.087 1.090 apply_single 116 13.6 0.000 0.000 1.087 1.090 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.914 0.974 build_core_ppl 11 7.9 0.898 0.955 0.898 0.955 rs_pw_transfer_PW2RS_140 127 13.9 0.432 0.448 0.895 0.919 dbcsr_finalize 5430 13.5 0.038 0.039 0.697 0.804 qs_ot_get_p 116 10.4 0.001 0.001 0.796 0.802 mp_alltoall_z22v 1171 16.6 0.706 0.789 0.706 0.789 multiply_cannon_metrocomm3 8600 14.4 0.023 0.024 0.714 0.771 dbcsr_merge_all 4499 14.7 0.230 0.275 0.638 0.744 prepare_preconditioner 11 7.9 0.000 0.000 0.740 0.743 make_preconditioner 11 8.9 0.000 0.000 0.740 0.743 pw_scatter_p 580 15.2 0.718 0.723 0.718 0.723 x_to_yz 580 16.1 0.320 0.328 0.649 0.679 mp_sum_d 4062 11.9 0.465 0.662 0.465 0.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.644 0.656 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.646 0.648 yz_to_x 591 15.1 0.203 0.225 0.581 0.641 pw_gather_p 591 14.1 0.605 0.622 0.605 0.622 fft_wrap_pw1pw2_50 232 14.0 0.055 0.062 0.552 0.610 qs_create_task_list 11 7.9 0.000 0.000 0.604 0.606 generate_qs_task_list 11 8.9 0.350 0.372 0.604 0.606 make_images_data 4300 15.4 0.045 0.048 0.538 0.577 calculate_dm_sparse 116 9.5 0.001 0.001 0.540 0.555 pw_poisson_solve 116 10.3 0.360 0.367 0.555 0.555 build_kinetic_matrix 22 6.9 0.505 0.526 0.515 0.537 build_overlap_matrix 22 6.9 0.497 0.512 0.509 0.524 qs_ot_get_derivative_taylor 56 13.0 0.001 0.001 0.507 0.510 hybrid_alltoall_any 4453 16.3 0.115 0.219 0.459 0.497 build_core_ppnl_forces 11 5.9 0.445 0.491 0.445 0.491 rs_grid_zero 602 10.7 0.409 0.434 0.409 0.434 pw_copy 928 12.7 0.398 0.408 0.398 0.408 make_images_pack 4300 15.4 0.380 0.384 0.391 0.396 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.390 0.391 qs_ot_p2m_diag 50 11.0 0.013 0.014 0.374 0.375 calculate_rho_core 11 7.9 0.015 0.016 0.302 0.364 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.352 0.353 dbcsr_make_images_dense 3718 14.7 0.033 0.033 0.343 0.347 dbcsr_make_dense_low 7309 15.5 0.043 0.044 0.337 0.341 calculate_ecore_overlap 22 5.9 0.000 0.000 0.195 0.332 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.327 0.330 cp_fm_cholesky_invert 11 10.9 0.294 0.318 0.294 0.318 dbcsr_complete_redistribute 329 12.2 0.099 0.104 0.258 0.285 distribute_tasks 11 9.9 0.067 0.069 0.254 0.285 dbcsr_create_new 30599 14.9 0.160 0.164 0.273 0.280 make_dense_data 7309 16.5 0.212 0.215 0.272 0.275 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.256 0.256 rs_pw_transfer_PW2RS_50 116 14.3 0.103 0.105 0.212 0.237 cp_fm_syevd 50 13.0 0.000 0.000 0.230 0.230 tree_to_linear_d 1052 14.6 0.195 0.229 0.195 0.229 cp_fm_redistribute_end 50 14.0 0.112 0.221 0.113 0.221 cp_fm_syevd_base 50 14.0 0.108 0.216 0.108 0.216 multiply_cannon_metrocomm1 8600 14.4 0.010 0.010 0.191 0.210 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.204 0.209 pw_axpy 580 10.6 0.197 0.206 0.197 0.206 mp_sum_l 10230 13.5 0.163 0.193 0.163 0.193 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.154 0.181 dbcsr_data_copy_aa2 2694 15.1 0.149 0.178 0.149 0.178 dbcsr_copy 2125 11.8 0.130 0.141 0.166 0.176 rs_pw_transfer_RS2PW_50 116 11.6 0.093 0.095 0.166 0.172 dbcsr_trace_a_b_d 1166 11.9 0.124 0.132 0.167 0.172 cp_fm_cholesky_decompose 22 10.9 0.154 0.163 0.154 0.163 arnoldi_extremal 116 11.4 0.001 0.001 0.141 0.143 make_images_sizes 4300 15.4 0.004 0.005 0.116 0.143 mp_allgather_i34 2150 14.4 0.078 0.142 0.078 0.142 arnoldi_normal_ev 116 12.4 0.002 0.002 0.140 0.142 load_balance_distributed 11 10.9 0.000 0.000 0.110 0.141 make_basis_sm 11 9.8 0.000 0.000 0.136 0.140 mp_alltoall_i44 4300 16.4 0.111 0.138 0.111 0.138 compute_load_list 22 11.9 0.058 0.060 0.107 0.137 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.129 0.134 ot_scf_init 11 7.9 0.001 0.001 0.127 0.131 build_core_ppnl 11 7.9 0.114 0.130 0.114 0.130 fft_wrap_pw1pw2_20 232 14.0 0.012 0.013 0.116 0.125 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.120 0.124 dbcsr_special_finalize 6450 15.4 0.015 0.016 0.119 0.123 reorthogonalize_vectors 10 9.0 0.000 0.000 0.120 0.123 dbcsr_destroy 29596 14.1 0.045 0.046 0.097 0.121 get_current_loads 110 11.7 0.038 0.039 0.086 0.118 dbcsr_add_d 1679 12.8 0.002 0.002 0.116 0.118 dbcsr_add_anytype 1679 13.8 0.045 0.046 0.114 0.116 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.088 0.114 dbcsr_data_release 152416 16.1 0.074 0.098 0.084 0.108 dbcsr_make_dense 1732 13.9 0.008 0.009 0.102 0.103 build_subspace 116 13.4 0.006 0.007 0.097 0.098 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.094 0.095 calculate_ptrace_kp 232 9.3 0.000 0.000 0.094 0.095 dbcsr_make_undense 1732 13.9 0.057 0.057 0.092 0.093 integrate_v_core_rspace 11 7.9 0.010 0.012 0.089 0.092 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.091 0.092 calculate_w_matrix_ot 11 6.9 0.000 0.000 0.091 0.092 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.012 0.082 0.084 dbcsr_iterator_start 32884 15.9 0.069 0.071 0.082 0.084 mp_alltoall_l 121 12.6 0.048 0.082 0.048 0.082 cp_fm_upper_to_full 22 12.4 0.061 0.082 0.061 0.082 dbcsr_make_index_exist 30599 15.9 0.070 0.071 0.078 0.080 setup_buffer_matrices 4300 14.4 0.015 0.016 0.077 0.079 pw_zero 116 10.6 0.076 0.079 0.076 0.079 mp_alltoall_i22 621 13.8 0.052 0.078 0.052 0.078 quick_finalize 6249 16.5 0.027 0.029 0.074 0.078 dbcsr_make_untransposed_blocks 2581 13.3 0.059 0.068 0.067 0.076 cp_gemm 81 9.0 0.000 0.000 0.072 0.073 dbcsr_data_new 82672 15.7 0.056 0.057 0.072 0.073 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.071 0.073 cp_fm_gemm 81 11.0 0.071 0.073 0.071 0.073 qs_init_subsys 1 2.0 0.001 0.001 0.073 0.073 qs_env_setup 1 3.0 0.000 0.000 0.070 0.070 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.070 0.070 pw_env_rebuild 1 5.0 0.000 0.000 0.070 0.070 calculate_first_density_matrix 1 7.0 0.000 0.000 0.062 0.063 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.058 0.058 dbcsr_iterator_stop 32884 15.9 0.046 0.048 0.053 0.055 merge_index 4499 15.7 0.052 0.054 0.052 0.054 dbcsr_mm_multrec_init 2150 14.4 0.003 0.004 0.053 0.053 dbcsr_sort_indices 13314 16.4 0.050 0.053 0.050 0.053 dbcsr_mm_csr_init 2150 15.4 0.033 0.033 0.049 0.050 rs_pw_transfer_PW2RS_20 116 14.3 0.027 0.029 0.047 0.048 dbcsr_desymmetrize_deep 153 12.3 0.015 0.017 0.046 0.048 pw_grid_setup 4 6.0 0.000 0.000 0.047 0.047 pw_grid_setup_internal 4 7.0 0.001 0.001 0.047 0.047 rs_pw_transfer_RS2PW_20 116 11.6 0.027 0.029 0.046 0.047 multiply_cannon_metrocomm4 6450 14.4 0.022 0.022 0.046 0.047 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.023 0.026 0.042 0.045 setup_rec_index_2d 4300 14.4 0.043 0.044 0.043 0.044 dbcsr_set 4138 14.9 0.004 0.004 0.042 0.044 dbcsr_add_wm_from_matrix 431 12.9 0.002 0.002 0.043 0.044 dbcsr_new_transposed 933 13.3 0.009 0.009 0.042 0.042 dbcsr_fill_wm_from_matrix 431 13.9 0.038 0.039 0.039 0.040 dbcsr_zero 4236 15.8 0.039 0.040 0.039 0.040 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.038 0.039 mp_isend_dv 18259 15.7 0.037 0.039 0.037 0.039 create_local_tasks 11 10.9 0.029 0.030 0.036 0.036 pw_grid_sort 4 8.0 0.022 0.023 0.033 0.033 dbcsr_make_index_list 6450 14.4 0.031 0.031 0.031 0.031 multiply_cannon_metrocomm2 4300 14.4 0.013 0.013 0.029 0.030 dbcsr_merge_single_wm 836 14.5 0.009 0.009 0.028 0.029 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.027 0.029 dbcsr_switch_data_area 16920 16.4 0.014 0.015 0.027 0.027 dbcsr_reserve_blocks 728 14.3 0.022 0.023 0.025 0.027 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.007 0.024 0.026 mp_sum_dm 438 4.9 0.023 0.026 0.023 0.026 dbcsr_make_dists_dense 1859 13.7 0.020 0.020 0.025 0.026 md_output 10 3.0 0.000 0.000 0.005 0.026 md_write_output 11 3.9 0.003 0.021 0.004 0.026 mp_sum_dv 6489 15.2 0.023 0.025 0.023 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.010 0.011 0.024 0.024 mp_bcast_b 1731 13.6 0.016 0.024 0.016 0.024 mp_isendrecv_dv 4872 14.0 0.023 0.024 0.023 0.024 copy_fm_to_dbcsr_bc 176 12.2 0.012 0.013 0.022 0.024 dbcsr_work_create 11564 14.7 0.016 0.017 0.022 0.023 update_particle_set 20 4.0 0.000 0.000 0.020 0.023 load_balance_replicated 11 10.9 0.004 0.005 0.022 0.022 mp_isend_iv 22059 15.8 0.019 0.021 0.019 0.021 compute_max_radius 1 6.0 0.019 0.020 0.019 0.020 arnoldi_init 116 13.4 0.002 0.002 0.016 0.018 external_control 115 7.1 0.000 0.001 0.011 0.018 mp_allocate_d 22825 17.3 0.017 0.017 0.017 0.017 dbcsr_work_destroy_all 11564 15.7 0.013 0.013 0.017 0.017 cp_fm_create 325 12.3 0.016 0.017 0.016 0.017 dbcsr_redistribute 139 14.6 0.005 0.005 0.016 0.017 dbcsr_copy_into_existing 22 7.9 0.015 0.016 0.015 0.016 dbcsr_sort_data 836 15.5 0.015 0.016 0.015 0.016 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.009 0.015 0.016 mp_sum_b 3751 13.7 0.015 0.015 0.015 0.015 copy_dbcsr_to_fm_bc 153 12.3 0.014 0.014 0.014 0.015 dbcsr_distribution_new 11787 14.0 0.014 0.015 0.014 0.015 parser_read_line 2733 4.0 0.001 0.001 0.014 0.014 fill_hash_tables 2150 16.4 0.013 0.014 0.013 0.014 mp_cart_create 158 13.2 0.009 0.014 0.009 0.014 mp_irecv_dv 18766 15.7 0.012 0.014 0.012 0.014 compute_evals 116 13.4 0.013 0.014 0.013 0.014 parser_read_line_low 5 5.0 0.003 0.009 0.013 0.014 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.013 0.014 dbcsr_iterator_seek 32884 16.9 0.013 0.013 0.013 0.013 build_neighbor_lists_sab_all 11 7.9 0.012 0.012 0.012 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.011 0.012 mp_deallocate_d 22825 17.2 0.011 0.012 0.011 0.012 mp_deallocate_i 27382 16.6 0.011 0.011 0.011 0.011 mp_irecv_iv 22070 15.8 0.009 0.011 0.009 0.011 sort_shells 4 9.0 0.011 0.011 0.011 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.002 0.010 0.010 build_neighbor_lists_sac_ppl 11 7.9 0.010 0.010 0.010 0.010 dbcsr_matrix_vector_mult_local 1666 15.0 0.007 0.007 0.010 0.010 pw_scale 116 10.3 0.010 0.010 0.010 0.010 cp_fm_redistribute_start 50 14.0 0.006 0.007 0.009 0.010 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.010 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.009 0.010 pw_grid_assign 4 8.0 0.008 0.009 0.009 0.010 build_neighbor_lists_sab_orb 11 7.9 0.009 0.009 0.009 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.009 0.006 0.009 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.009 create_fast_row_vec_access_d 1666 16.0 0.005 0.005 0.009 0.009 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.008 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.009 0.008 0.009 qs_rho_rebuild 11 8.9 0.000 0.001 0.008 0.009 dbcsr_mm_multrec_finalize 2150 15.4 0.007 0.007 0.009 0.009 mp_allocate_i 27382 16.9 0.009 0.009 0.009 0.009 mp_sum_iv 362 12.0 0.006 0.009 0.006 0.009 mp_alltoall_i11v 1557 13.9 0.007 0.009 0.007 0.009 mp_bcast_i 105 3.0 0.007 0.008 0.007 0.008 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 create_fast_col_vec_access_d 1666 16.0 0.005 0.005 0.008 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.006 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 mp_bcast_dv 1716 16.0 0.006 0.008 0.006 0.008 dbcsr_get_data_size_used 5114 14.7 0.007 0.007 0.007 0.007 cp_fm_release 330 12.1 0.004 0.007 0.004 0.007 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.005 0.006 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.006 build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 wfs_update 11 5.9 0.000 0.000 0.005 0.006 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.005 0.006 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.005 0.005 DGKS_ortho_d 1550 14.0 0.002 0.003 0.004 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 dbcsr_make_index_local_row 6450 14.4 0.005 0.005 0.005 0.005 mp_alltoall_l11v 11 11.9 0.004 0.005 0.004 0.005 transpose_index_local 933 14.3 0.002 0.003 0.004 0.005 write_trajectory 44 4.9 0.001 0.001 0.001 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 mp_bcast_av 554 1.0 0.002 0.002 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_maxloc_dv 1109 1.0 0.004 0.004 0.004 0.004 mp_environ_l 1703 14.3 0.003 0.004 0.003 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 cp_fm_init_random 1 8.0 0.003 0.004 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.003 0.004 0.003 0.004 mp_max_l 22 2.0 0.003 0.003 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 pw_grid_remap 4 8.0 0.002 0.002 0.003 0.003 optimize_load_list 11 11.9 0.000 0.000 0.002 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.000 0.003 0.000 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.002 0.003 0.002 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 write_restart 10 4.0 0.000 0.002 0.001 0.003 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 mp_bcast_i3 11 12.9 0.001 0.002 0.001 0.002 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_comm_split 50 15.0 0.002 0.002 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_sync 54 13.9 0.001 0.002 0.001 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.002 mp_sum_root_iv 11 12.9 0.001 0.002 0.001 0.002 mp_max_i 371 1.6 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 build_neighbor_lists_sab_core 11 7.9 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 mp_sum_im3 4 9.0 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_iv 25 4.8 0.001 0.001 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.000 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_free 524 13.1 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.001 0.000 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.000 0.001 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.000 0.001 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 mp_sum_im 55 13.6 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 mp_sum_lv 20 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.1.0, git hash: d376b2ebd2ba9433bf8085da5dc66667feae378f 160 9.6 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=2 mpiexec -np 4 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-4x2.out Final total energy: -550.50556087855853 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.009 94.609 94.609 qs_mol_dyn_low 1 2.0 0.003 0.003 94.449 94.451 qs_forces 11 3.9 0.001 0.001 94.416 94.417 qs_energies 11 4.9 0.001 0.001 86.609 86.609 scf_env_do_scf 11 5.9 0.001 0.001 78.797 78.798 scf_env_do_scf_inner_loop 105 6.5 0.006 0.013 74.121 74.121 velocity_verlet 10 3.0 0.001 0.001 55.556 55.562 qs_rho_update_rho 116 7.6 0.001 0.001 43.817 43.819 calculate_rho_elec 116 8.6 37.373 38.626 43.816 43.818 rebuild_ks_matrix 116 8.3 0.000 0.000 35.690 35.693 qs_ks_build_kohn_sham_matrix 116 9.3 0.015 0.015 35.690 35.692 qs_ks_update_qs_env 116 7.6 0.001 0.001 31.655 31.659 sum_up_and_integrate 116 10.3 0.057 0.059 29.322 30.225 integrate_v_rspace 116 11.3 26.205 27.111 29.265 30.168 dbcsr_multiply_generic 2150 12.4 0.097 0.099 8.081 9.550 density_rs2pw 116 9.6 0.006 0.006 6.205 8.334 pw_transfer 1403 11.6 0.071 0.072 7.589 7.630 fft_wrap_pw1pw2 1171 12.6 0.009 0.009 7.386 7.428 fft_wrap_pw1pw2_140 475 13.2 0.447 0.456 6.463 6.549 qs_scf_new_mos 105 7.5 0.001 0.001 6.165 6.170 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.164 6.170 rs_pw_transfer 950 11.9 0.010 0.011 3.560 5.689 ot_scf_mini 105 9.5 0.005 0.005 5.638 5.639 fft3d_ps 1171 14.6 3.763 3.858 5.481 5.524 mp_waitall_1 71650 16.4 3.353 5.472 3.353 5.472 init_scf_run 11 5.9 0.000 0.001 4.827 4.827 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.827 4.827 init_scf_loop 11 6.9 0.000 0.000 4.661 4.662 rs_pw_transfer_RS2PW_140 127 11.5 0.482 0.505 2.366 4.496 wfi_extrapolate 11 7.9 0.001 0.001 4.342 4.342 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.168 4.168 multiply_cannon 2150 13.4 0.198 0.200 3.613 4.082 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.410 3.486 ot_mini 105 10.5 0.001 0.001 3.305 3.308 potential_pw2rs 116 12.3 0.011 0.011 3.022 3.023 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.852 2.853 make_m2s 4300 13.4 0.058 0.059 2.454 2.679 mp_sum_l 10230 13.5 1.242 2.666 1.242 2.666 multiply_cannon_multrec 4300 14.4 2.552 2.634 2.561 2.644 make_images 4300 14.4 0.366 0.396 1.903 2.126 qs_ot_get_derivative 105 11.5 0.001 0.001 1.981 1.982 build_core_ppl_forces 11 5.9 1.736 1.800 1.736 1.800 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.691 1.726 qs_vxc_create 116 10.3 0.002 0.002 1.443 1.481 xc_vxc_pw_create 116 11.3 0.131 0.131 1.441 1.479 ot_diis_step 105 11.5 0.004 0.005 1.315 1.315 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.226 1.232 mp_alltoall_z22v 1171 16.6 1.147 1.225 1.147 1.225 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.190 1.194 apply_single 116 13.6 0.000 0.000 1.190 1.194 prepare_preconditioner 11 7.9 0.000 0.000 1.186 1.190 make_preconditioner 11 8.9 0.000 0.000 1.186 1.190 xc_functional_eval 116 13.3 1.160 1.167 1.160 1.167 make_images_data 4300 15.4 0.042 0.045 0.888 1.151 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.077 1.110 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.998 1.072 hybrid_alltoall_any 4453 16.3 0.159 0.319 0.804 1.066 build_core_ppl 11 7.9 0.945 0.964 0.945 0.964 qs_ot_get_p 116 10.4 0.001 0.001 0.927 0.933 x_to_yz 580 16.1 0.310 0.320 0.882 0.904 yz_to_x 591 15.1 0.249 0.265 0.823 0.865 build_kinetic_matrix 22 6.9 0.778 0.802 0.798 0.822 build_overlap_matrix 22 6.9 0.773 0.796 0.795 0.817 rs_pw_transfer_PW2RS_140 127 13.9 0.462 0.463 0.761 0.764 pw_scatter_p 580 15.2 0.734 0.747 0.734 0.747 fft_wrap_pw1pw2_50 232 14.0 0.045 0.045 0.697 0.723 qs_create_task_list 11 7.9 0.000 0.000 0.703 0.720 generate_qs_task_list 11 8.9 0.651 0.667 0.703 0.720 mp_allgather_i34 2150 14.4 0.272 0.716 0.272 0.716 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.714 0.715 pw_gather_p 591 14.1 0.654 0.679 0.654 0.679 pw_poisson_solve 116 10.3 0.485 0.492 0.676 0.676 build_core_ppnl_forces 11 5.9 0.567 0.669 0.567 0.669 mp_sum_d 4054 12.0 0.535 0.656 0.535 0.656 calculate_dm_sparse 116 9.5 0.001 0.001 0.595 0.598 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.580 0.581 dbcsr_complete_redistribute 329 12.2 0.167 0.175 0.449 0.533 cp_fm_cholesky_invert 11 10.9 0.462 0.519 0.462 0.519 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.461 0.461 qs_ot_p2m_diag 50 11.0 0.023 0.025 0.438 0.439 dbcsr_make_dense_low 5450 15.5 0.035 0.036 0.429 0.435 pw_copy 928 12.7 0.405 0.412 0.405 0.412 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.397 0.399 dbcsr_make_images_dense 3718 14.7 0.023 0.024 0.392 0.398 make_dense_data 5450 16.5 0.320 0.328 0.376 0.383 calculate_rho_core 11 7.9 0.027 0.028 0.359 0.382 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.373 0.374 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.285 0.364 dbcsr_finalize 5303 13.6 0.050 0.050 0.307 0.313 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.310 0.310 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.304 0.308 dbcsr_create_new 24197 14.8 0.166 0.172 0.283 0.293 make_images_pack 4300 15.4 0.261 0.277 0.274 0.289 calculate_ecore_overlap 22 5.9 0.001 0.001 0.247 0.284 multiply_cannon_metrocomm1 4300 14.4 0.009 0.009 0.251 0.279 cp_fm_syevd 50 13.0 0.000 0.000 0.276 0.276 cp_fm_syevd_base 50 14.0 0.276 0.276 0.276 0.276 dbcsr_trace_a_b_d 1166 11.9 0.198 0.200 0.258 0.265 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.180 0.257 dbcsr_merge_all 4695 14.8 0.091 0.092 0.228 0.232 make_images_sizes 4300 15.4 0.005 0.005 0.152 0.226 mp_alltoall_i44 4300 16.4 0.147 0.221 0.147 0.221 cp_fm_cholesky_decompose 22 10.9 0.211 0.219 0.211 0.219 mp_alltoall_i22 621 13.8 0.120 0.216 0.120 0.216 build_core_ppnl 11 7.9 0.174 0.205 0.174 0.205 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.201 0.205 cp_fm_upper_to_full 22 12.4 0.119 0.189 0.119 0.189 rs_grid_zero 475 9.6 0.183 0.185 0.183 0.185 fft_wrap_pw1pw2_20 232 14.0 0.011 0.012 0.173 0.179 arnoldi_extremal 116 11.4 0.001 0.001 0.168 0.176 arnoldi_normal_ev 116 12.4 0.002 0.002 0.167 0.174 dbcsr_copy 1998 11.9 0.084 0.085 0.171 0.173 rs_pw_transfer_RS2PW_50 116 11.6 0.088 0.089 0.162 0.164 rs_pw_transfer_PW2RS_50 116 14.3 0.086 0.086 0.156 0.158 make_basis_sm 11 9.8 0.000 0.000 0.155 0.157 pw_axpy 580 10.6 0.150 0.152 0.150 0.152 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.142 0.144 ot_scf_init 11 7.9 0.001 0.001 0.139 0.142 reorthogonalize_vectors 10 9.0 0.000 0.000 0.140 0.141 dbcsr_make_dense 1732 13.9 0.008 0.009 0.137 0.140 dbcsr_add_d 1679 12.8 0.002 0.002 0.137 0.139 dbcsr_make_undense 1732 13.9 0.096 0.099 0.135 0.139 dbcsr_special_finalize 4300 15.4 0.009 0.010 0.126 0.137 dbcsr_add_anytype 1679 13.8 0.052 0.054 0.135 0.137 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.132 0.133 calculate_ptrace_kp 232 9.3 0.001 0.001 0.131 0.133 quick_finalize 4592 16.4 0.056 0.065 0.117 0.127 qs_init_subsys 1 2.0 0.001 0.001 0.117 0.117 qs_env_setup 1 3.0 0.000 0.000 0.114 0.115 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.114 0.114 pw_env_rebuild 1 5.0 0.000 0.000 0.114 0.114 build_subspace 116 13.4 0.006 0.007 0.110 0.110 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.107 0.107 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.107 0.107 multiply_cannon_metrocomm3 4300 14.4 0.007 0.008 0.095 0.106 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.012 0.096 0.097 mp_alltoall_d11v 1863 14.0 0.086 0.093 0.086 0.093 pw_grid_setup 4 6.0 0.000 0.000 0.093 0.093 pw_grid_setup_internal 4 7.0 0.001 0.001 0.093 0.093 dbcsr_make_index_exist 24197 15.8 0.082 0.085 0.088 0.090 dbcsr_destroy 23194 14.0 0.042 0.044 0.085 0.088 dbcsr_iterator_start 31025 15.8 0.070 0.071 0.084 0.087 dbcsr_make_untransposed_blocks 2581 13.3 0.076 0.077 0.086 0.087 pw_zero 116 10.6 0.082 0.085 0.082 0.085 dbcsr_data_release 135334 15.9 0.067 0.071 0.077 0.082 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.045 0.046 0.080 0.081 integrate_v_core_rspace 11 7.9 0.013 0.013 0.078 0.078 dbcsr_desymmetrize_deep 153 12.3 0.026 0.031 0.066 0.074 dbcsr_data_new 74970 15.5 0.053 0.055 0.068 0.071 setup_buffer_matrices 4300 14.4 0.012 0.013 0.068 0.069 calculate_first_density_matrix 1 7.0 0.000 0.000 0.069 0.069 cp_gemm 81 9.0 0.000 0.000 0.068 0.069 dbcsr_sort_indices 10595 16.4 0.066 0.069 0.066 0.069 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.068 0.069 cp_fm_gemm 81 11.0 0.068 0.068 0.068 0.068 pw_grid_sort 4 8.0 0.046 0.047 0.067 0.068 dbcsr_copy_into_existing 22 7.9 0.064 0.066 0.064 0.066 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.064 0.065 dbcsr_data_copy_aa2 2403 15.3 0.063 0.065 0.063 0.065 dbcsr_new_transposed 933 13.3 0.011 0.011 0.058 0.064 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.062 0.064 dbcsr_iterator_stop 31025 15.8 0.051 0.053 0.058 0.061 dbcsr_add_wm_from_matrix 431 12.9 0.013 0.015 0.053 0.056 distribute_tasks 11 9.9 0.052 0.054 0.052 0.054 setup_rec_index_2d 4300 14.4 0.051 0.052 0.051 0.052 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.051 0.052 dbcsr_mm_csr_init 2150 15.4 0.033 0.034 0.047 0.048 dbcsr_set 4138 14.9 0.004 0.004 0.046 0.048 dbcsr_reserve_blocks 728 14.3 0.041 0.042 0.046 0.047 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.043 0.046 dbcsr_make_index_list 4300 14.4 0.044 0.046 0.044 0.046 dbcsr_zero 4236 15.8 0.043 0.044 0.043 0.044 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.023 0.041 0.042 dbcsr_fill_wm_from_matrix 431 13.9 0.037 0.039 0.039 0.041 tree_to_linear_d 925 14.8 0.039 0.041 0.039 0.041 rs_pw_transfer_PW2RS_20 116 14.3 0.022 0.023 0.039 0.040 copy_fm_to_dbcsr_bc 176 12.2 0.015 0.016 0.032 0.036 arnoldi_init 116 13.4 0.002 0.002 0.027 0.035 mp_isend_dv 8578 16.1 0.026 0.035 0.026 0.035 dbcsr_col_vec_to_rep_row 1666 15.0 0.007 0.008 0.029 0.033 dbcsr_redistribute 139 14.6 0.006 0.006 0.025 0.032 dbcsr_make_dists_dense 1859 13.7 0.024 0.024 0.030 0.030 merge_index 4695 15.8 0.028 0.029 0.028 0.029 mp_sum_dv 6489 15.2 0.025 0.029 0.025 0.029 mp_sum_dm 438 4.9 0.021 0.027 0.021 0.027 md_write_output 11 3.9 0.006 0.022 0.008 0.027 md_output 10 3.0 0.000 0.000 0.008 0.027 create_qs_kind_set 1 2.0 0.000 0.000 0.026 0.026 read_qs_kind 2 3.0 0.010 0.011 0.026 0.026 dbcsr_work_destroy_all 9287 15.6 0.017 0.018 0.023 0.025 dbcsr_work_create 9287 14.6 0.017 0.017 0.024 0.025 build_neighbor_lists_sab_all 11 7.9 0.024 0.024 0.024 0.024 update_particle_set 20 4.0 0.000 0.000 0.018 0.024 multiply_cannon_metrocomm2 2150 14.4 0.008 0.008 0.022 0.023 pw_scale 116 10.3 0.021 0.023 0.021 0.023 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.022 0.022 cp_fm_create 225 11.7 0.019 0.022 0.019 0.022 copy_dbcsr_to_fm_bc 153 12.3 0.021 0.021 0.021 0.022 sort_shells 4 9.0 0.020 0.021 0.020 0.021 compute_max_radius 1 6.0 0.018 0.019 0.018 0.019 pw_grid_assign 4 8.0 0.018 0.019 0.019 0.019 build_neighbor_lists_sab_orb 11 7.9 0.018 0.018 0.018 0.018 multiply_cannon_metrocomm4 2150 14.4 0.006 0.006 0.017 0.017 parser_read_line 2733 4.0 0.001 0.001 0.016 0.016 mp_isend_iv 12856 16.0 0.014 0.016 0.014 0.016 mp_allocate_d 16408 17.3 0.015 0.016 0.015 0.016 dbcsr_iterator_seek 31025 16.8 0.014 0.016 0.014 0.016 parser_read_line_low 5 5.0 0.004 0.009 0.015 0.016 dbcsr_distribution_new 11787 14.0 0.014 0.015 0.014 0.015 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.013 0.015 dbcsr_matrix_vector_mult_local 1666 15.0 0.010 0.011 0.014 0.015 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.014 0.014 qs_rho_rebuild 11 8.9 0.000 0.000 0.014 0.014 mp_cart_create 158 13.2 0.010 0.014 0.010 0.014 mp_sum_b 3751 13.7 0.013 0.014 0.013 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.011 0.014 mp_bcast_b 1731 13.6 0.009 0.013 0.009 0.013 compute_evals 116 13.4 0.013 0.013 0.013 0.013 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.012 0.013 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.013 0.013 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.012 0.013 mp_deallocate_i 22154 16.7 0.011 0.012 0.011 0.012 mp_deallocate_d 16408 17.3 0.012 0.012 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.011 0.012 mp_isendrecv_dv 2850 13.9 0.011 0.012 0.011 0.012 create_fast_row_vec_access_d 1666 16.0 0.007 0.008 0.011 0.012 mp_irecv_iv 12856 16.0 0.007 0.011 0.007 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.011 fill_hash_tables 2150 16.4 0.011 0.011 0.011 0.011 mp_bcast_dv 1666 16.0 0.006 0.010 0.006 0.010 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.010 0.010 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.008 0.009 0.010 mp_bcast_i 105 3.0 0.007 0.010 0.007 0.010 mp_allocate_i 22154 16.9 0.009 0.010 0.009 0.010 dbcsr_scale_by_vector_anytype 205 11.2 0.009 0.009 0.010 0.010 dbcsr_make_index_local_row 4300 14.4 0.008 0.010 0.008 0.010 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.004 0.008 0.010 mp_alltoall_i11v 1557 13.9 0.008 0.009 0.008 0.009 cp_fm_triangular_multiply 11 10.8 0.007 0.009 0.007 0.009 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.008 0.006 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.008 dbcsr_scale_anytype 1901 14.8 0.005 0.006 0.007 0.008 external_control 115 7.1 0.000 0.000 0.006 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.007 0.008 mp_sum_iv 262 11.4 0.005 0.007 0.005 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.007 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.005 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 DGKS_ortho_d 1550 14.0 0.002 0.003 0.005 0.006 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 transpose_index_local 933 14.3 0.002 0.003 0.006 0.006 mp_irecv_dv 8836 16.1 0.004 0.006 0.004 0.006 wfs_update 11 5.9 0.000 0.000 0.005 0.005 cp_fm_init_random 1 8.0 0.005 0.005 0.005 0.005 pw_grid_remap 4 8.0 0.003 0.003 0.005 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.005 0.005 write_trajectory 44 4.9 0.001 0.001 0.002 0.004 mp_bcast_am 5 7.0 0.003 0.003 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 mp_max_l 22 2.0 0.003 0.004 0.003 0.004 mp_cart_sub 308 13.3 0.003 0.004 0.003 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.003 mp_bcast_av 536 1.0 0.002 0.002 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 get_fft_scratch 1172 15.6 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 mp_environ_l 1603 14.2 0.003 0.003 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_maxloc_dv 1073 1.0 0.003 0.003 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.003 0.001 0.003 write_restart 10 4.0 0.001 0.002 0.001 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_comm_compare 1174 15.6 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.002 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.001 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 mp_comm_dup 8 6.5 0.001 0.002 0.001 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 mp_max_i 379 1.6 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 mp_bcast_iv 33 4.4 0.001 0.001 0.001 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.000 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.1.0, git hash: d376b2ebd2ba9433bf8085da5dc66667feae378f 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 mp_sum_lm3 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 cp_fm_redistribute_start 50 14.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 mp_sum_lv 28 3.7 0.000 0.000 0.000 0.000 comvel_control 10 3.0 0.000 0.000 0.000 0.000 remove_restart_info 1 2.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 topology_generate_bond_1 1 5.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=4 mpiexec -np 2 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-2x4.out Final total energy: -550.50556087855705 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.011 98.638 98.638 qs_mol_dyn_low 1 2.0 0.003 0.003 98.359 98.361 qs_forces 11 3.9 0.001 0.001 98.326 98.326 qs_energies 11 4.9 0.001 0.001 88.575 88.575 scf_env_do_scf 11 5.9 0.001 0.001 78.994 78.995 scf_env_do_scf_inner_loop 105 6.5 0.008 0.012 73.816 73.816 velocity_verlet 10 3.0 0.001 0.001 59.283 59.294 qs_rho_update_rho 116 7.6 0.001 0.001 43.216 43.217 calculate_rho_elec 116 8.6 37.710 38.096 43.216 43.216 rebuild_ks_matrix 116 8.3 0.001 0.001 35.843 35.843 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.016 35.842 35.842 qs_ks_update_qs_env 116 7.6 0.001 0.001 31.860 31.861 sum_up_and_integrate 116 10.3 0.100 0.101 29.574 29.870 integrate_v_rspace 116 11.3 26.330 26.628 29.474 29.769 pw_transfer 1403 11.6 0.076 0.077 8.127 8.150 fft_wrap_pw1pw2 1171 12.6 0.009 0.010 7.918 7.937 dbcsr_multiply_generic 2150 12.4 0.105 0.107 7.026 7.322 fft_wrap_pw1pw2_140 475 13.2 0.463 0.466 6.983 6.994 qs_scf_new_mos 105 7.5 0.001 0.001 6.179 6.180 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.179 6.179 fft3d_ps 1171 14.6 3.855 3.863 5.857 5.879 density_rs2pw 116 9.6 0.006 0.006 5.401 5.797 ot_scf_mini 105 9.5 0.005 0.006 5.604 5.605 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 5.305 5.417 init_scf_loop 11 6.9 0.000 0.000 5.153 5.153 init_scf_run 11 5.9 0.000 0.001 4.749 4.749 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.749 4.749 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 4.663 4.663 wfi_extrapolate 11 7.9 0.001 0.001 4.281 4.281 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.223 4.223 ot_mini 105 10.5 0.001 0.001 3.278 3.278 potential_pw2rs 116 12.3 0.020 0.020 3.095 3.096 make_m2s 4300 13.4 0.064 0.065 2.967 2.970 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.736 2.760 multiply_cannon 2150 13.4 0.206 0.206 2.747 2.750 rs_pw_transfer 950 11.9 0.010 0.011 2.293 2.704 multiply_cannon_multrec 4300 14.4 2.198 2.200 2.206 2.208 build_core_ppl_forces 11 5.9 2.112 2.131 2.112 2.131 qs_ot_get_derivative 105 11.5 0.001 0.001 2.119 2.119 make_images 4300 14.4 0.511 0.514 2.067 2.076 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.818 1.835 build_overlap_matrix 22 6.9 1.665 1.698 1.706 1.739 build_kinetic_matrix 22 6.9 1.652 1.679 1.694 1.721 mp_waitall_1 61150 16.7 1.298 1.690 1.298 1.690 rs_pw_transfer_RS2PW_140 127 11.5 0.558 0.570 1.239 1.658 prepare_preconditioner 11 7.9 0.000 0.000 1.650 1.655 make_preconditioner 11 8.9 0.000 0.000 1.650 1.655 qs_vxc_create 116 10.3 0.002 0.002 1.636 1.645 xc_vxc_pw_create 116 11.3 0.259 0.259 1.634 1.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.458 1.501 mp_alltoall_z22v 1171 16.6 1.469 1.476 1.469 1.476 qs_create_task_list 11 7.9 0.000 0.000 1.402 1.409 generate_qs_task_list 11 8.9 1.297 1.303 1.402 1.409 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.355 1.359 xc_functional_eval 116 13.3 1.234 1.238 1.234 1.238 ot_diis_step 105 11.5 0.005 0.005 1.154 1.154 pw_poisson_solve 116 10.3 0.968 0.970 1.139 1.139 build_core_ppl 11 7.9 1.123 1.136 1.123 1.136 x_to_yz 580 16.1 0.265 0.271 1.012 1.020 qs_ot_get_p 116 10.4 0.001 0.001 1.018 1.018 yz_to_x 591 15.1 0.255 0.256 0.977 0.983 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.956 0.957 apply_single 116 13.6 0.000 0.000 0.955 0.957 build_core_ppnl_forces 11 5.9 0.839 0.863 0.839 0.863 pw_scatter_p 580 15.2 0.761 0.766 0.761 0.766 pw_gather_p 591 14.1 0.758 0.763 0.758 0.763 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.760 0.761 make_images_data 4300 15.4 0.046 0.046 0.745 0.746 dbcsr_make_dense_low 7309 15.5 0.048 0.048 0.739 0.745 fft_wrap_pw1pw2_50 232 14.0 0.051 0.052 0.714 0.721 dbcsr_make_images_dense 3718 14.7 0.031 0.032 0.697 0.703 hybrid_alltoall_any 4453 16.3 0.351 0.351 0.697 0.697 rs_pw_transfer_PW2RS_140 127 13.9 0.485 0.486 0.676 0.676 make_dense_data 7309 16.5 0.546 0.580 0.667 0.673 mp_sum_l 10230 13.5 0.372 0.663 0.372 0.663 calculate_dm_sparse 116 9.5 0.001 0.001 0.654 0.655 dbcsr_complete_redistribute 329 12.2 0.282 0.285 0.617 0.651 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.638 0.638 cp_fm_cholesky_invert 11 10.9 0.622 0.623 0.622 0.623 pw_copy 928 12.7 0.520 0.523 0.520 0.523 qs_ot_p2m_diag 50 11.0 0.044 0.044 0.498 0.498 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.467 0.481 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.465 0.465 mp_sum_d 4054 12.0 0.322 0.450 0.322 0.450 calculate_rho_core 11 7.9 0.055 0.055 0.391 0.414 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.413 0.414 dbcsr_finalize 5303 13.6 0.053 0.054 0.405 0.412 dbcsr_special_finalize 6450 15.4 0.016 0.016 0.406 0.407 dbcsr_trace_a_b_d 1166 11.9 0.378 0.380 0.403 0.407 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.352 0.394 dbcsr_create_new 30356 14.9 0.223 0.226 0.391 0.393 build_core_ppnl 11 7.9 0.348 0.351 0.348 0.351 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.337 0.337 calculate_ecore_overlap 22 5.9 0.001 0.001 0.227 0.333 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.317 0.331 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.327 0.327 dbcsr_merge_all 4695 14.8 0.116 0.116 0.303 0.310 cp_fm_cholesky_decompose 22 10.9 0.298 0.310 0.298 0.310 dbcsr_copy 1998 11.9 0.095 0.095 0.295 0.301 cp_fm_syevd 50 13.0 0.000 0.000 0.297 0.297 cp_fm_syevd_base 50 14.0 0.296 0.297 0.296 0.297 dbcsr_merge_single_wm 836 14.5 0.020 0.021 0.286 0.288 cp_fm_upper_to_full 22 12.4 0.214 0.257 0.214 0.257 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.240 0.241 calculate_ptrace_kp 232 9.3 0.001 0.001 0.239 0.241 qs_init_subsys 1 2.0 0.001 0.001 0.238 0.238 qs_env_setup 1 3.0 0.000 0.000 0.234 0.235 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.234 0.235 pw_env_rebuild 1 5.0 0.000 0.000 0.234 0.235 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.184 0.231 pw_grid_setup 4 6.0 0.000 0.000 0.212 0.212 pw_grid_setup_internal 4 7.0 0.003 0.003 0.212 0.212 dbcsr_sort_data 836 15.5 0.206 0.207 0.206 0.207 make_images_pack 4300 15.4 0.190 0.191 0.202 0.203 dbcsr_make_dense 1732 13.9 0.008 0.008 0.185 0.185 dbcsr_make_undense 1732 13.9 0.133 0.136 0.180 0.180 dbcsr_copy_into_existing 22 7.9 0.176 0.178 0.177 0.178 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.174 0.174 fft_wrap_pw1pw2_20 232 14.0 0.013 0.013 0.171 0.172 rs_pw_transfer_RS2PW_50 116 11.6 0.109 0.110 0.153 0.161 arnoldi_extremal 116 11.4 0.002 0.002 0.159 0.160 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.094 0.095 0.158 0.159 arnoldi_normal_ev 116 12.4 0.003 0.004 0.157 0.158 pw_grid_sort 4 8.0 0.112 0.117 0.152 0.158 dbcsr_add_d 1679 12.8 0.002 0.002 0.155 0.157 dbcsr_add_anytype 1679 13.8 0.058 0.060 0.153 0.154 pw_zero 116 10.6 0.149 0.149 0.149 0.149 make_basis_sm 11 9.8 0.000 0.000 0.149 0.149 pw_axpy 580 10.6 0.148 0.148 0.148 0.148 mp_alltoall_d11v 1863 14.0 0.140 0.143 0.140 0.143 ot_scf_init 11 7.9 0.001 0.001 0.132 0.137 dbcsr_iterator_stop 32884 15.9 0.096 0.127 0.104 0.135 reorthogonalize_vectors 10 9.0 0.000 0.000 0.135 0.135 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.135 0.135 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.135 0.135 dbcsr_make_index_exist 30356 15.9 0.125 0.126 0.132 0.134 rs_pw_transfer_PW2RS_50 116 14.3 0.090 0.092 0.127 0.127 dbcsr_sort_indices 12734 16.5 0.126 0.126 0.126 0.126 dbcsr_iterator_start 32884 15.9 0.098 0.099 0.114 0.115 dbcsr_destroy 29353 14.1 0.056 0.057 0.108 0.110 mp_alltoall_i22 621 13.8 0.067 0.107 0.067 0.107 distribute_tasks 11 9.9 0.105 0.106 0.105 0.106 build_subspace 116 13.4 0.007 0.007 0.106 0.106 quick_finalize 5906 16.6 0.054 0.055 0.103 0.103 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.101 0.101 setup_buffer_matrices 4300 14.4 0.016 0.016 0.100 0.100 dbcsr_desymmetrize_deep 153 12.3 0.040 0.041 0.097 0.099 dbcsr_data_release 165792 16.1 0.082 0.084 0.096 0.098 dbcsr_make_untransposed_blocks 2581 13.3 0.083 0.084 0.094 0.094 rs_grid_zero 475 9.6 0.091 0.092 0.091 0.092 dbcsr_data_copy_aa2 1313 15.0 0.089 0.091 0.089 0.091 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.089 0.089 dbcsr_reserve_blocks 728 14.3 0.076 0.077 0.084 0.085 dbcsr_data_new 96387 15.6 0.066 0.066 0.082 0.083 integrate_v_core_rspace 11 7.9 0.023 0.023 0.080 0.080 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.078 0.079 calculate_first_density_matrix 1 7.0 0.000 0.000 0.075 0.075 tree_to_linear_d 925 14.8 0.067 0.074 0.067 0.074 make_images_sizes 4300 15.4 0.005 0.005 0.068 0.073 dbcsr_make_index_list 6450 14.4 0.070 0.070 0.070 0.070 mp_alltoall_i44 4300 16.4 0.063 0.068 0.063 0.068 setup_rec_index_2d 4300 14.4 0.065 0.066 0.065 0.066 dbcsr_add_wm_from_matrix 431 12.9 0.022 0.023 0.065 0.066 cp_gemm 81 9.0 0.000 0.000 0.062 0.063 dbcsr_new_transposed 933 13.3 0.015 0.016 0.062 0.063 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.062 0.063 cp_fm_gemm 81 11.0 0.062 0.062 0.062 0.062 mp_allgather_i34 2150 14.4 0.054 0.058 0.054 0.058 dbcsr_mm_multrec_init 2150 14.4 0.004 0.004 0.053 0.053 copy_fm_to_dbcsr_bc 176 12.2 0.021 0.022 0.049 0.053 dbcsr_set 4138 14.9 0.004 0.004 0.052 0.053 dbcsr_mm_csr_init 2150 15.4 0.035 0.035 0.049 0.050 dbcsr_zero 4236 15.8 0.049 0.049 0.049 0.049 build_neighbor_lists_sab_all 11 7.9 0.047 0.047 0.047 0.047 pw_scale 116 10.3 0.047 0.047 0.047 0.047 dbcsr_work_destroy_all 11437 15.7 0.030 0.030 0.043 0.044 pw_grid_assign 4 8.0 0.040 0.043 0.043 0.043 sort_shells 4 9.0 0.041 0.041 0.041 0.041 fft_wrap_pw1pw2_10 232 14.0 0.004 0.005 0.041 0.041 dbcsr_fill_wm_from_matrix 431 13.9 0.037 0.038 0.039 0.039 dbcsr_work_create 11437 14.8 0.028 0.028 0.039 0.039 rs_pw_transfer_RS2PW_20 116 11.6 0.028 0.028 0.037 0.037 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.034 0.034 build_neighbor_lists_sab_orb 11 7.9 0.033 0.033 0.033 0.033 copy_dbcsr_to_fm_bc 153 12.3 0.033 0.033 0.033 0.033 cp_fm_create 225 11.7 0.032 0.033 0.032 0.033 rs_pw_transfer_PW2RS_20 116 14.3 0.024 0.024 0.032 0.032 dbcsr_switch_data_area 16577 16.4 0.014 0.015 0.026 0.026 md_output 10 3.0 0.000 0.000 0.014 0.026 md_write_output 11 3.9 0.011 0.022 0.014 0.026 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.026 0.026 merge_index 4695 15.8 0.024 0.025 0.024 0.025 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.025 0.025 qs_rho_rebuild 11 8.9 0.000 0.000 0.025 0.025 mp_sum_dm 438 4.9 0.014 0.025 0.014 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.023 0.023 read_qs_kind 2 3.0 0.010 0.011 0.023 0.023 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.022 0.023 update_particle_set 20 4.0 0.000 0.000 0.012 0.023 dbcsr_redistribute 139 14.6 0.009 0.010 0.021 0.022 compute_max_radius 1 6.0 0.019 0.020 0.019 0.020 pw_grid_remap 4 8.0 0.007 0.007 0.013 0.019 arnoldi_init 116 13.4 0.002 0.002 0.019 0.019 dbcsr_scale_by_vector_anytype 205 11.2 0.018 0.018 0.018 0.018 mp_allocate_d 22825 17.3 0.017 0.017 0.017 0.017 dbcsr_iterator_seek 32884 16.9 0.016 0.017 0.016 0.017 dbcsr_distribution_new 11787 14.0 0.015 0.016 0.015 0.016 mp_deallocate_d 22825 17.2 0.016 0.016 0.016 0.016 multiply_cannon_metrocomm1 4300 14.4 0.008 0.008 0.015 0.016 mp_sum_dv 6489 15.2 0.015 0.015 0.015 0.015 mp_irecv_iv 11758 16.2 0.015 0.015 0.015 0.015 multiply_cannon_metrocomm2 2150 14.4 0.008 0.008 0.015 0.015 dbcsr_matrix_vector_mult_local 1666 15.0 0.010 0.010 0.014 0.015 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.014 0.014 mp_deallocate_i 33173 16.7 0.014 0.014 0.014 0.014 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 parser_read_line 2733 4.0 0.001 0.001 0.013 0.014 mp_cart_create 158 13.2 0.009 0.014 0.009 0.014 compute_evals 116 13.4 0.013 0.013 0.013 0.013 parser_read_line_low 5 5.0 0.005 0.009 0.012 0.013 create_fast_col_vec_access 1666 15.0 0.001 0.002 0.012 0.013 create_fast_row_vec_access_d 1666 16.0 0.009 0.009 0.012 0.012 mp_sum_im3 4 9.0 0.006 0.012 0.006 0.012 mp_allocate_i 33173 16.9 0.012 0.012 0.012 0.012 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.012 0.012 fill_hash_tables 2150 16.4 0.012 0.012 0.012 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.007 0.012 dbcsr_make_index_local_row 6450 14.4 0.011 0.011 0.011 0.011 mp_isend_iv 11758 16.2 0.011 0.011 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.011 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.011 0.011 0.011 cp_fm_init_random 1 8.0 0.010 0.010 0.010 0.010 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.010 0.010 mp_bcast_i 105 3.0 0.005 0.009 0.005 0.009 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.009 0.009 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.008 0.008 dbcsr_scale_d 222 13.5 0.000 0.000 0.008 0.008 dbcsr_mm_multrec_finalize 2150 15.4 0.007 0.007 0.008 0.008 mp_alltoall_i11v 1557 13.9 0.008 0.008 0.008 0.008 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.008 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.008 0.008 transpose_index_local 933 14.3 0.002 0.002 0.008 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.008 0.008 0.008 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.008 mp_sum_b 3751 13.7 0.007 0.007 0.007 0.007 mp_bcast_b 1731 13.6 0.004 0.007 0.004 0.007 dbcsr_make_dbcsr_index 13352 16.4 0.007 0.007 0.007 0.007 mp_isend_dv 3202 15.9 0.007 0.007 0.007 0.007 wfs_update 11 5.9 0.000 0.000 0.007 0.007 external_control 115 7.1 0.000 0.000 0.004 0.006 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.004 0.006 dbcsr_index_prune_deleted 5577 15.7 0.006 0.006 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 DGKS_ortho_d 1550 14.0 0.003 0.003 0.006 0.006 mp_isendrecv_dv 950 13.9 0.006 0.006 0.006 0.006 cp_fm_triangular_multiply 11 10.8 0.005 0.006 0.005 0.006 dbcsr_hadamard_product 98 13.0 0.004 0.004 0.005 0.005 pw_poisson_rebuild 116 11.3 0.005 0.005 0.005 0.005 mp_sum_iv 262 11.4 0.003 0.004 0.003 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.003 0.004 mp_max_l 22 2.0 0.002 0.004 0.002 0.004 dbcsr_get_local_rows 3882 14.1 0.004 0.004 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 cp_fm_to_fm_matrix 21 7.9 0.003 0.003 0.003 0.003 mp_environ_l 1603 14.2 0.003 0.003 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 mp_bcast_am 5 7.0 0.002 0.003 0.003 0.003 get_fft_scratch 1172 15.6 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.001 0.003 0.001 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_bcast_av 537 1.0 0.001 0.001 0.002 0.003 dbcsr_get_local_cols 3882 14.1 0.002 0.003 0.002 0.003 mp_cart_sub 308 13.3 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.002 0.003 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.001 0.002 0.002 0.003 mp_irecv_dv 3202 15.9 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 mp_sync 4 7.0 0.001 0.002 0.001 0.002 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_maxloc_dv 1075 1.0 0.002 0.002 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 mp_comm_dup 8 6.5 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.001 0.001 0.001 0.001 mp_bcast_iv 29 4.6 0.001 0.001 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm3 4300 14.4 0.001 0.001 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 mp_max_i 375 1.6 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 pw_create 373 12.8 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 *** WARNING in input/input_keyword_types.F:284 :: keyword XC_FUNCTIONALS *** *** assumed undefined type by default *** SIRIUS 6.1.0, git hash: d376b2ebd2ba9433bf8085da5dc66667feae378f init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 mp_sum_lm3 1 3.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_max_rv 1 3.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../../exe/local/cp2k.psmp -i H2O-32.inp -o H2O-32-psmp-1x8.out Final total energy: -550.50556087855716 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 109.469 109.469 qs_mol_dyn_low 1 2.0 0.003 0.003 109.003 109.003 qs_forces 11 3.9 0.001 0.001 108.967 108.967 qs_energies 11 4.9 0.001 0.001 93.969 93.969 scf_env_do_scf 11 5.9 0.001 0.001 80.581 80.581 scf_env_do_scf_inner_loop 105 6.5 0.012 0.012 74.510 74.510 velocity_verlet 10 3.0 0.001 0.001 69.068 69.068 qs_rho_update_rho 116 7.6 0.001 0.001 42.764 42.764 calculate_rho_elec 116 8.6 38.913 38.913 42.763 42.763 rebuild_ks_matrix 116 8.3 0.001 0.001 36.830 36.830 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 36.829 36.829 qs_ks_update_qs_env 116 7.6 0.001 0.001 32.846 32.846 sum_up_and_integrate 116 10.3 0.206 0.206 29.840 29.840 integrate_v_rspace 116 11.3 27.335 27.335 29.634 29.634 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.549 10.549 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.379 8.379 dbcsr_multiply_generic 2150 12.4 0.107 0.107 6.618 6.618 pw_transfer 1403 11.6 0.086 0.086 6.372 6.372 qs_scf_new_mos 105 7.5 0.001 0.001 6.368 6.368 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.368 6.368 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.145 6.145 init_scf_loop 11 6.9 0.000 0.000 6.032 6.032 ot_scf_mini 105 9.5 0.006 0.006 5.772 5.772 fft_wrap_pw1pw2_140 475 13.2 0.247 0.247 5.433 5.433 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.086 5.086 init_scf_run 11 5.9 0.001 0.001 4.784 4.784 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.783 4.783 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.446 4.446 wfi_extrapolate 11 7.9 0.001 0.001 4.305 4.305 fft3d_s 1172 14.6 4.083 4.083 4.087 4.087 build_core_ppl_forces 11 5.9 3.830 3.830 3.830 3.830 density_rs2pw 116 9.6 0.006 0.006 3.805 3.805 build_kinetic_matrix 22 6.9 3.588 3.588 3.676 3.676 build_overlap_matrix 22 6.9 3.583 3.583 3.668 3.668 ot_mini 105 10.5 0.001 0.001 3.540 3.540 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.114 3.114 qs_create_task_list 11 7.9 0.000 0.000 2.801 2.801 generate_qs_task_list 11 8.9 2.584 2.584 2.801 2.801 multiply_cannon 2150 13.4 0.207 0.207 2.737 2.737 make_m2s 4300 13.4 0.058 0.058 2.711 2.711 prepare_preconditioner 11 7.9 0.000 0.000 2.440 2.440 make_preconditioner 11 8.9 0.000 0.000 2.440 2.440 multiply_cannon_multrec 2150 14.4 2.279 2.279 2.288 2.288 potential_pw2rs 116 12.3 0.035 0.035 2.237 2.237 pw_poisson_solve 116 10.3 2.051 2.051 2.215 2.215 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.189 2.189 qs_vxc_create 116 10.3 0.002 0.002 2.159 2.159 xc_vxc_pw_create 116 11.3 0.517 0.517 2.157 2.157 qs_ot_get_derivative 105 11.5 0.001 0.001 2.138 2.138 build_core_ppl 11 7.9 1.860 1.860 1.860 1.860 make_images 4300 14.4 0.637 0.637 1.693 1.693 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.639 1.639 build_core_ppnl_forces 11 5.9 1.443 1.443 1.443 1.443 xc_functional_eval 116 13.3 1.407 1.407 1.407 1.407 ot_diis_step 105 11.5 0.005 0.005 1.401 1.401 pw_scatter_s 580 15.2 1.080 1.080 1.080 1.080 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.037 1.037 apply_single 116 13.6 0.000 0.000 1.037 1.037 dbcsr_complete_redistribute 329 12.2 0.544 0.544 0.997 0.997 qs_ot_get_p 116 10.4 0.001 0.001 0.948 0.948 dbcsr_make_dense_low 5450 15.5 0.056 0.056 0.945 0.945 make_dense_data 5450 16.5 0.769 0.769 0.872 0.872 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.814 0.814 dbcsr_make_images_dense 3718 14.7 0.023 0.023 0.809 0.809 qs_ot_get_derivative_diag 49 12.0 0.002 0.002 0.761 0.761 pw_copy 928 12.7 0.755 0.755 0.755 0.755 dbcsr_trace_a_b_d 1166 11.9 0.744 0.744 0.746 0.746 calculate_dm_sparse 116 9.5 0.001 0.001 0.689 0.689 pw_gather_s 591 14.1 0.683 0.683 0.683 0.683 cp_fm_cholesky_invert 11 10.9 0.653 0.653 0.653 0.653 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.651 0.651 build_core_ppnl 11 7.9 0.616 0.616 0.616 0.616 dbcsr_finalize 5303 13.6 0.073 0.073 0.611 0.611 rs_pw_transfer 950 11.9 0.008 0.008 0.592 0.592 cp_fm_cholesky_decompose 22 10.9 0.583 0.583 0.583 0.583 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.582 0.582 dbcsr_copy 1998 11.9 0.106 0.106 0.579 0.579 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.526 0.526 fft_wrap_pw1pw2_50 232 14.0 0.027 0.027 0.520 0.520 make_images_data 4300 15.4 0.044 0.044 0.504 0.504 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.499 0.499 hybrid_alltoall_any 4453 16.3 0.410 0.410 0.498 0.498 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.461 0.461 calculate_ptrace_kp 232 9.3 0.001 0.001 0.460 0.460 dbcsr_merge_all 4695 14.8 0.157 0.157 0.457 0.457 dbcsr_copy_into_existing 22 7.9 0.450 0.450 0.451 0.451 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.445 0.445 qs_ot_p2m_diag 50 11.0 0.089 0.089 0.434 0.434 qs_init_subsys 1 2.0 0.001 0.001 0.423 0.423 qs_env_setup 1 3.0 0.000 0.000 0.419 0.419 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.419 0.419 pw_env_rebuild 1 5.0 0.000 0.000 0.419 0.419 pw_grid_setup 4 6.0 0.000 0.000 0.397 0.397 pw_grid_setup_internal 4 7.0 0.005 0.005 0.397 0.397 dbcsr_create_new 24197 14.8 0.209 0.209 0.365 0.365 cp_fm_upper_to_full 22 12.4 0.349 0.349 0.349 0.349 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.205 0.205 0.334 0.334 pw_grid_sort 4 8.0 0.245 0.245 0.321 0.321 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.294 0.294 pw_zero 116 10.6 0.287 0.287 0.287 0.287 calculate_rho_core 11 7.9 0.108 0.108 0.265 0.265 dbcsr_make_dense 1732 13.9 0.009 0.009 0.254 0.254 rs_pw_transfer_RS2PW_140 127 11.5 0.251 0.251 0.251 0.251 dbcsr_make_undense 1732 13.9 0.191 0.191 0.249 0.249 dbcsr_special_finalize 4300 15.4 0.009 0.009 0.242 0.242 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.240 0.240 quick_finalize 4592 16.4 0.055 0.055 0.237 0.237 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.236 0.236 dbcsr_sort_indices 10595 16.4 0.235 0.235 0.235 0.235 mp_alltoall_d11v 1863 14.0 0.228 0.228 0.228 0.228 rs_pw_transfer_PW2RS_140 127 13.9 0.222 0.222 0.222 0.222 distribute_tasks 11 9.9 0.216 0.216 0.216 0.216 dbcsr_add_d 1679 12.8 0.002 0.002 0.214 0.214 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.213 0.213 dbcsr_add_anytype 1679 13.8 0.072 0.072 0.212 0.212 cp_fm_syevd 50 13.0 0.000 0.000 0.188 0.188 cp_fm_syevd_base 50 14.0 0.188 0.188 0.188 0.188 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.178 0.178 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.175 0.175 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.175 0.175 make_basis_sm 11 9.8 0.000 0.000 0.170 0.170 dbcsr_desymmetrize_deep 153 12.3 0.076 0.076 0.169 0.169 dbcsr_reserve_blocks 728 14.3 0.153 0.153 0.168 0.168 make_images_pack 4300 15.4 0.142 0.142 0.161 0.161 dbcsr_iterator_start 31025 15.8 0.142 0.142 0.160 0.160 arnoldi_extremal 116 11.4 0.002 0.002 0.158 0.158 pw_axpy 580 10.6 0.158 0.158 0.158 0.158 arnoldi_normal_ev 116 12.4 0.003 0.003 0.156 0.156 reorthogonalize_vectors 10 9.0 0.000 0.000 0.155 0.155 fft_wrap_pw1pw2_20 232 14.0 0.009 0.009 0.150 0.150 dbcsr_data_copy_aa2 1313 15.0 0.150 0.150 0.150 0.150 dbcsr_make_index_exist 24197 15.8 0.121 0.121 0.126 0.126 ot_scf_init 11 7.9 0.001 0.001 0.125 0.125 tree_to_linear_d 925 14.8 0.116 0.116 0.116 0.116 dbcsr_make_untransposed_blocks 2581 13.3 0.092 0.092 0.109 0.109 build_subspace 116 13.4 0.007 0.007 0.104 0.104 dbcsr_data_release 163504 15.9 0.089 0.089 0.100 0.100 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.096 0.096 dbcsr_destroy 23194 14.0 0.046 0.046 0.093 0.093 pw_scale 116 10.3 0.092 0.092 0.092 0.092 dbcsr_data_new 103140 15.3 0.078 0.078 0.091 0.091 build_neighbor_lists_sab_all 11 7.9 0.088 0.088 0.088 0.088 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.086 0.086 setup_buffer_matrices 4300 14.4 0.015 0.015 0.082 0.082 calculate_first_density_matrix 1 7.0 0.000 0.000 0.081 0.081 dbcsr_make_index_list 4300 14.4 0.080 0.080 0.080 0.080 dbcsr_iterator_stop 31025 15.8 0.071 0.071 0.079 0.079 dbcsr_new_transposed 933 13.3 0.018 0.018 0.077 0.077 sort_shells 4 9.0 0.076 0.076 0.076 0.076 dbcsr_add_wm_from_matrix 431 12.9 0.033 0.033 0.073 0.073 pw_grid_assign 4 8.0 0.072 0.072 0.072 0.072 dbcsr_work_destroy_all 9287 15.6 0.045 0.045 0.070 0.070 copy_fm_to_dbcsr_bc 176 12.2 0.022 0.022 0.068 0.068 setup_rec_index_2d 4300 14.4 0.067 0.067 0.067 0.067 cp_gemm 81 9.0 0.000 0.000 0.067 0.067 dbcsr_set 4138 14.9 0.004 0.004 0.067 0.067 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.066 0.066 cp_fm_gemm 81 11.0 0.066 0.066 0.066 0.066 cp_fm_create 225 11.7 0.066 0.066 0.066 0.066 dbcsr_work_create 9287 14.6 0.046 0.046 0.066 0.066 integrate_v_core_rspace 11 7.9 0.044 0.044 0.065 0.065 dbcsr_zero 4236 15.8 0.063 0.063 0.063 0.063 build_neighbor_lists_sab_orb 11 7.9 0.060 0.060 0.060 0.060 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.059 0.059 dbcsr_mm_csr_init 2150 15.4 0.039 0.039 0.056 0.056 copy_dbcsr_to_fm_bc 153 12.3 0.051 0.051 0.052 0.052 rs_pw_transfer_RS2PW_50 116 11.6 0.050 0.050 0.050 0.050 rs_grid_zero 475 9.6 0.049 0.049 0.049 0.049 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.048 0.048 qs_rho_rebuild 11 8.9 0.000 0.000 0.048 0.048 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.041 0.041 rs_pw_transfer_PW2RS_50 116 14.3 0.038 0.038 0.038 0.038 dbcsr_scale_by_vector_anytype 205 11.2 0.036 0.036 0.036 0.036 dbcsr_make_dists_dense 1859 13.7 0.029 0.029 0.035 0.035 dbcsr_fill_wm_from_matrix 431 13.9 0.031 0.031 0.034 0.034 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.033 0.033 md_write_output 11 3.9 0.022 0.022 0.028 0.028 merge_index 4695 15.8 0.027 0.027 0.027 0.027 dbcsr_redistribute 139 14.6 0.017 0.017 0.027 0.027 md_output 10 3.0 0.000 0.000 0.026 0.026 mp_irecv_iv 8556 16.4 0.025 0.025 0.025 0.025 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.023 0.023 make_images_sizes 4300 15.4 0.005 0.005 0.022 0.022 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.022 0.022 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.012 0.020 0.020 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 mp_waitall_1 51600 16.9 0.020 0.020 0.020 0.020 create_qs_kind_set 1 2.0 0.000 0.000 0.019 0.019 read_qs_kind 2 3.0 0.010 0.010 0.019 0.019 build_neighbor_lists_sac_ppl 11 7.9 0.018 0.018 0.018 0.018 mp_alltoall_i44 4300 16.4 0.017 0.017 0.017 0.017 dbcsr_iterator_seek 31025 16.8 0.017 0.017 0.017 0.017 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.016 0.016 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 dbcsr_distribution_new 11787 14.0 0.015 0.015 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 fill_hash_tables 2150 16.4 0.015 0.015 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.014 0.014 compute_evals 116 13.4 0.014 0.014 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.013 0.013 mp_allocate_d 16386 17.3 0.013 0.013 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.013 0.013 create_fast_col_vec_access_d 1666 16.0 0.009 0.009 0.013 0.013 mp_deallocate_d 16386 17.3 0.012 0.012 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 mp_deallocate_i 24024 16.6 0.012 0.012 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 dbcsr_scale_anytype 1901 14.8 0.008 0.008 0.011 0.011 dbcsr_scale_d 222 13.5 0.000 0.000 0.011 0.011 rs_pw_transfer_RS2PW_20 116 11.6 0.011 0.011 0.011 0.011 cp_fm_init_random 1 8.0 0.010 0.010 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.009 0.009 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.009 0.009 mp_allocate_i 24024 16.8 0.009 0.009 0.009 0.009 parser_read_line 2733 4.0 0.001 0.001 0.009 0.009 wfs_update 11 5.9 0.000 0.000 0.008 0.008 parser_read_line_low 5 5.0 0.008 0.008 0.008 0.008 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.007 0.007 0.007 mp_sum_l 10222 13.5 0.007 0.007 0.007 0.007 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 write_trajectory 44 4.9 0.001 0.001 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 cp_fm_to_fm_matrix 21 7.9 0.006 0.006 0.006 0.006 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 cp_fm_triangular_multiply 11 10.8 0.005 0.005 0.005 0.005 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.005 0.005 write_particle_coordinates 11 5.9 0.005 0.005 0.005 0.005 dbcsr_make_index_local_row 4300 14.4 0.005 0.005 0.005 0.005 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 mp_sum_d 3589 12.1 0.004 0.004 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 DGKS_ortho_d 1550 14.0 0.003 0.003 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.003 0.003 buffer_matrices_ensure_size 4300 14.4 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.002 0.002 mp_sum_dv 6489 15.2 0.002 0.002 0.002 0.002 mp_cart_create 158 13.2 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 mp_sum_b 3751 13.7 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.001 0.001 0.001 0.001 calculate_atom 2 9.0 0.000 0.000 0.001 0.001 calculate_atom_restricted 2 10.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 mp_comm_free 470 13.0 0.001 0.001 0.001 0.001 mp_bcast_av 518 1.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 scf_env_release 3 4.0 0.000 0.000 0.001 0.001 destroy_preconditioner 1 3.0 0.000 0.000 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 mp_bcast_b 1731 13.6 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_environ_l 453 9.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1039 1.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_sum_dm 438 4.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_comm_dup 4 6.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- Running env OMP_NUM_THREADS=8 mpiexec -np 1 ../../../exe/local/cp2k.ssmp -i H2O-32.inp -o H2O-32-ssmp-1x8.out Final total energy: -550.50556087855659 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.018 107.753 107.753 qs_mol_dyn_low 1 2.0 0.003 0.003 107.293 107.293 qs_forces 11 3.9 0.001 0.001 107.259 107.259 qs_energies 11 4.9 0.001 0.001 92.496 92.496 scf_env_do_scf 11 5.9 0.001 0.001 79.269 79.269 scf_env_do_scf_inner_loop 105 6.5 0.012 0.012 74.180 74.180 velocity_verlet 10 3.0 0.001 0.001 66.980 66.980 qs_rho_update_rho 116 7.6 0.001 0.001 42.515 42.515 calculate_rho_elec 116 8.6 38.630 38.630 42.514 42.514 rebuild_ks_matrix 116 8.3 0.001 0.001 36.744 36.744 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 36.744 36.744 qs_ks_update_qs_env 116 7.6 0.001 0.001 32.748 32.748 sum_up_and_integrate 116 10.3 0.205 0.205 29.745 29.745 integrate_v_rspace 116 11.3 27.193 27.193 29.540 29.540 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 10.307 10.307 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.260 8.260 dbcsr_multiply_generic 2150 12.4 0.109 0.109 6.569 6.569 pw_transfer 1403 11.6 0.085 0.085 6.491 6.491 qs_scf_new_mos 105 7.5 0.001 0.001 6.333 6.333 qs_scf_loop_do_ot 105 8.5 0.001 0.001 6.332 6.332 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.263 6.263 ot_scf_mini 105 9.5 0.005 0.005 5.740 5.740 fft_wrap_pw1pw2_140 475 13.2 0.252 0.252 5.516 5.516 init_scf_loop 11 6.9 0.000 0.000 5.050 5.050 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.951 4.951 init_scf_run 11 5.9 0.001 0.001 4.747 4.747 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.747 4.747 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.454 4.454 wfi_extrapolate 11 7.9 0.001 0.001 4.268 4.268 fft3d_s 1172 14.6 4.145 4.145 4.149 4.149 density_rs2pw 116 9.6 0.006 0.006 3.839 3.839 build_core_ppl_forces 11 5.9 3.798 3.798 3.798 3.798 build_overlap_matrix 22 6.9 3.515 3.515 3.600 3.600 ot_mini 105 10.5 0.001 0.001 3.564 3.564 build_kinetic_matrix 22 6.9 3.471 3.471 3.557 3.557 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.128 3.128 qs_create_task_list 11 7.9 0.000 0.000 2.812 2.812 generate_qs_task_list 11 8.9 2.595 2.595 2.812 2.812 multiply_cannon 2150 13.4 0.210 0.210 2.730 2.730 make_m2s 4300 13.4 0.055 0.055 2.624 2.624 potential_pw2rs 116 12.3 0.035 0.035 2.284 2.284 multiply_cannon_multrec 2150 14.4 2.272 2.272 2.282 2.282 pw_poisson_solve 116 10.3 2.061 2.061 2.226 2.226 qs_vxc_create 116 10.3 0.002 0.002 2.162 2.162 xc_vxc_pw_create 116 11.3 0.516 0.516 2.160 2.160 qs_ot_get_derivative 105 11.5 0.001 0.001 2.145 2.145 build_core_ppl 11 7.9 1.801 1.801 1.801 1.801 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.644 1.644 make_images 4300 14.4 0.654 0.654 1.555 1.555 prepare_preconditioner 11 7.9 0.000 0.000 1.489 1.489 make_preconditioner 11 8.9 0.000 0.000 1.488 1.488 ot_diis_step 105 11.5 0.005 0.005 1.416 1.416 xc_functional_eval 116 13.3 1.414 1.414 1.414 1.414 build_core_ppnl_forces 11 5.9 1.388 1.388 1.388 1.388 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.258 1.258 dbcsr_complete_redistribute 329 12.2 0.848 0.848 1.192 1.192 copy_dbcsr_to_fm 153 11.3 0.003 0.003 1.117 1.117 pw_scatter_s 580 15.2 1.102 1.102 1.102 1.102 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.040 1.040 apply_single 116 13.6 0.000 0.000 1.039 1.039 dbcsr_make_dense_low 5450 15.5 0.059 0.059 0.999 0.999 make_dense_data 5450 16.5 0.812 0.812 0.924 0.924 qs_ot_get_p 116 10.4 0.001 0.001 0.924 0.924 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.888 0.888 dbcsr_make_images_dense 3718 14.7 0.022 0.022 0.855 0.855 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.787 0.787 pw_copy 928 12.7 0.751 0.751 0.751 0.751 dbcsr_trace_a_b_d 1166 11.9 0.738 0.738 0.739 0.739 pw_gather_s 591 14.1 0.709 0.709 0.709 0.709 calculate_dm_sparse 116 9.5 0.001 0.001 0.685 0.685 dbcsr_finalize 5303 13.6 0.074 0.074 0.650 0.650 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.638 0.638 rs_pw_transfer 950 11.9 0.008 0.008 0.592 0.592 build_core_ppnl 11 7.9 0.590 0.590 0.590 0.590 dbcsr_copy 1998 11.9 0.108 0.108 0.567 0.567 fft_wrap_pw1pw2_50 232 14.0 0.031 0.031 0.546 0.546 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.529 0.529 dbcsr_merge_all 4695 14.8 0.167 0.167 0.493 0.493 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.476 0.476 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.457 0.457 calculate_ptrace_kp 232 9.3 0.001 0.001 0.456 0.456 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.445 0.445 dbcsr_copy_into_existing 22 7.9 0.436 0.436 0.436 0.436 qs_init_subsys 1 2.0 0.001 0.001 0.420 0.420 qs_env_setup 1 3.0 0.000 0.000 0.416 0.416 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.416 0.416 pw_env_rebuild 1 5.0 0.000 0.000 0.416 0.416 qs_ot_p2m_diag 50 11.0 0.088 0.088 0.405 0.405 pw_grid_setup 4 6.0 0.000 0.000 0.397 0.397 pw_grid_setup_internal 4 7.0 0.005 0.005 0.397 0.397 dbcsr_create_new 24197 14.8 0.222 0.222 0.384 0.384 make_images_data 4300 15.4 0.015 0.015 0.352 0.352 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.202 0.202 0.331 0.331 mp_alltoall_d11v 4921 17.0 0.330 0.330 0.330 0.330 pw_grid_sort 4 8.0 0.245 0.245 0.321 0.321 hybrid_alltoall_any 4453 16.3 0.007 0.007 0.314 0.314 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.296 0.296 pw_zero 116 10.6 0.284 0.284 0.284 0.284 dbcsr_make_dense 1732 13.9 0.009 0.009 0.268 0.268 calculate_rho_core 11 7.9 0.107 0.107 0.266 0.266 dbcsr_make_undense 1732 13.9 0.200 0.200 0.264 0.264 rs_pw_transfer_RS2PW_140 127 11.5 0.251 0.251 0.251 0.251 dbcsr_special_finalize 4300 15.4 0.009 0.009 0.248 0.248 dbcsr_sort_indices 10595 16.4 0.247 0.247 0.247 0.247 quick_finalize 4592 16.4 0.054 0.054 0.242 0.242 dbcsr_add_d 1679 12.8 0.002 0.002 0.230 0.230 dbcsr_add_anytype 1679 13.8 0.078 0.078 0.228 0.228 rs_pw_transfer_PW2RS_140 127 13.9 0.222 0.222 0.222 0.222 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.220 0.220 distribute_tasks 11 9.9 0.216 0.216 0.216 0.216 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.210 0.210 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.204 0.204 cp_fm_cholesky_invert 11 10.9 0.193 0.193 0.193 0.193 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.180 0.180 dbcsr_iterator_start 31025 15.8 0.155 0.155 0.175 0.175 dbcsr_reserve_blocks 728 14.3 0.157 0.157 0.172 0.172 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.168 0.168 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.168 0.168 make_images_pack 4300 15.4 0.144 0.144 0.164 0.164 make_basis_sm 11 9.8 0.000 0.000 0.164 0.164 arnoldi_extremal 116 11.4 0.001 0.001 0.162 0.162 arnoldi_normal_ev 116 12.4 0.003 0.003 0.160 0.160 fft_wrap_pw1pw2_20 232 14.0 0.009 0.009 0.158 0.158 pw_axpy 580 10.6 0.157 0.157 0.157 0.157 cp_fm_syevd 50 13.0 0.155 0.155 0.156 0.156 dbcsr_data_copy_aa2 1313 15.0 0.151 0.151 0.151 0.151 reorthogonalize_vectors 10 9.0 0.000 0.000 0.150 0.150 copy_fm_to_dbcsr_bc 176 12.2 0.096 0.096 0.144 0.144 tree_to_linear_d 925 14.8 0.142 0.142 0.142 0.142 dbcsr_make_index_exist 24197 15.8 0.133 0.133 0.137 0.137 copy_dbcsr_to_fm_bc 153 12.3 0.129 0.129 0.130 0.130 ot_scf_init 11 7.9 0.001 0.001 0.122 0.122 cp_fm_cholesky_decompose 22 10.9 0.111 0.111 0.111 0.111 dbcsr_make_untransposed_blocks 2581 13.3 0.091 0.091 0.109 0.109 build_subspace 116 13.4 0.007 0.007 0.106 0.106 dbcsr_data_release 163504 15.9 0.092 0.092 0.102 0.102 dbcsr_desymmetrize_deep 153 12.3 0.075 0.075 0.100 0.100 dbcsr_matrix_vector_mult 1666 14.0 0.012 0.012 0.100 0.100 dbcsr_destroy 23194 14.0 0.048 0.048 0.093 0.093 pw_scale 116 10.3 0.093 0.093 0.093 0.093 build_neighbor_lists_sab_all 11 7.9 0.091 0.091 0.091 0.091 dbcsr_data_new 103140 15.3 0.081 0.081 0.091 0.091 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.086 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.086 0.086 dbcsr_iterator_stop 31025 15.8 0.076 0.076 0.085 0.085 setup_buffer_matrices 4300 14.4 0.014 0.014 0.084 0.084 dbcsr_make_index_list 4300 14.4 0.083 0.083 0.083 0.083 dbcsr_new_transposed 933 13.3 0.020 0.020 0.080 0.080 sort_shells 4 9.0 0.076 0.076 0.076 0.076 dbcsr_add_wm_from_matrix 431 12.9 0.037 0.037 0.075 0.075 dbcsr_work_destroy_all 9287 15.6 0.046 0.046 0.072 0.072 pw_grid_assign 4 8.0 0.072 0.072 0.072 0.072 setup_rec_index_2d 4300 14.4 0.069 0.069 0.069 0.069 integrate_v_core_rspace 11 7.9 0.045 0.045 0.066 0.066 dbcsr_work_create 9287 14.6 0.046 0.046 0.066 0.066 cp_fm_create 225 11.7 0.066 0.066 0.066 0.066 dbcsr_set 4138 14.9 0.004 0.004 0.066 0.066 dbcsr_zero 4236 15.8 0.063 0.063 0.063 0.063 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.060 0.060 build_neighbor_lists_sab_orb 11 7.9 0.060 0.060 0.060 0.060 dbcsr_mm_csr_init 2150 15.4 0.039 0.039 0.057 0.057 cp_gemm 81 9.0 0.000 0.000 0.052 0.052 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.052 0.052 cp_fm_gemm 81 11.0 0.052 0.052 0.052 0.052 rs_pw_transfer_RS2PW_50 116 11.6 0.050 0.050 0.050 0.050 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.049 0.049 qs_rho_rebuild 11 8.9 0.000 0.000 0.049 0.049 rs_grid_zero 475 9.6 0.048 0.048 0.048 0.048 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.045 0.045 cp_fm_upper_to_full 22 12.4 0.041 0.041 0.041 0.041 mp_alltoall_i11v 4921 16.1 0.040 0.040 0.040 0.040 rs_pw_transfer_PW2RS_50 116 14.3 0.039 0.039 0.039 0.039 dbcsr_make_dists_dense 1859 13.7 0.030 0.030 0.036 0.036 dbcsr_scale_by_vector_anytype 205 11.2 0.035 0.035 0.036 0.036 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.034 0.034 dbcsr_fill_wm_from_matrix 431 13.9 0.029 0.029 0.033 0.033 merge_index 4695 15.8 0.026 0.026 0.026 0.026 dbcsr_redistribute 139 14.6 0.018 0.018 0.026 0.026 md_output 10 3.0 0.000 0.000 0.026 0.026 md_write_output 11 3.9 0.021 0.021 0.025 0.025 dbcsr_matrix_vector_mult_local 1666 15.0 0.015 0.015 0.023 0.023 dbcsr_col_vec_to_rep_row 1666 15.0 0.010 0.010 0.022 0.022 dbcsr_switch_data_area 13404 16.2 0.012 0.012 0.021 0.021 dbcsr_iterator_seek 31025 16.8 0.020 0.020 0.020 0.020 compute_max_radius 1 6.0 0.018 0.018 0.018 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.018 0.018 0.018 0.018 arnoldi_init 116 13.4 0.002 0.002 0.016 0.016 create_qs_kind_set 1 2.0 0.000 0.000 0.016 0.016 read_qs_kind 2 3.0 0.008 0.008 0.016 0.016 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.015 0.015 dbcsr_distribution_new 11787 14.0 0.015 0.015 0.015 0.015 fill_hash_tables 2150 16.4 0.015 0.015 0.015 0.015 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.015 0.015 compute_evals 116 13.4 0.014 0.014 0.014 0.014 create_fast_row_vec_access_d 1666 16.0 0.010 0.010 0.014 0.014 create_fast_col_vec_access_d 1666 16.0 0.010 0.010 0.013 0.013 dbcsr_scale_anytype 1901 14.8 0.008 0.008 0.013 0.013 dbcsr_scale_d 222 13.5 0.000 0.000 0.013 0.013 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.012 0.012 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 rs_pw_transfer_RS2PW_20 116 11.6 0.010 0.010 0.010 0.010 mp_deallocate_d 16386 17.3 0.010 0.010 0.010 0.010 mp_allocate_d 16386 17.3 0.010 0.010 0.010 0.010 make_full_kinetic 11 9.9 0.000 0.000 0.010 0.010 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.008 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.006 0.006 0.008 0.008 wfs_update 11 5.9 0.000 0.000 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.007 0.007 0.007 dbcsr_make_dbcsr_index 11202 16.3 0.007 0.007 0.007 0.007 parser_read_line 2733 4.0 0.001 0.001 0.007 0.007 mp_deallocate_i 24024 16.6 0.007 0.007 0.007 0.007 mp_allocate_i 24024 16.8 0.007 0.007 0.007 0.007 calculate_atomic_block_dm 1 8.0 0.002 0.002 0.007 0.007 parser_read_line_low 5 5.0 0.007 0.007 0.007 0.007 cp_fm_to_fm_matrix 71 12.2 0.006 0.006 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 make_images_sizes 4300 15.4 0.004 0.004 0.005 0.005 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.004 0.004 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 dbcsr_finalize_lib 1 2.0 0.003 0.003 0.003 0.003 write_restart 10 4.0 0.002 0.002 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 calculate_atom 2 9.0 0.000 0.000 0.002 0.002 calculate_atom_restricted 2 10.0 0.001 0.001 0.002 0.002 mp_sum_l 10222 13.5 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 0.001 0.001 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_sum_d 3587 12.1 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.001 0.001 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 0.001 0.001 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 init_cube_info 4 6.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.001 0.001 read_atoms_input 1 5.0 0.001 0.001 0.001 0.001 calculate_atom_vxc_lda 10 11.0 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 multiply_cannon_metrocomm1 2150 14.4 0.001 0.001 0.001 0.001 mp_allgather_i34 2150 14.4 0.001 0.001 0.001 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.001 0.001 external_control 115 7.1 0.001 0.001 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 build_neighbor_lists 1 7.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 mp_environ_l 335 12.6 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 mp_maxloc_dv 1023 1.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- Plot: name="perf", title="H2O-32.inp", ylabel="time [s]" PlotPoint: name="popt-8x1", plot="perf", label="popt-8x1", y=90.240000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=90.269000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=94.609000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=98.638000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=109.469000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=107.753000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 90 sec psmp-8x1: runtime 90 sec psmp-4x2: runtime 95 sec psmp-2x4: runtime 99 sec psmp-1x8: runtime 109 sec ssmp-1x8: runtime 108 sec Mean runtime: 98.5 sec Max deviation: 11.0 sec (11.1%) Summary: Runtime varied by 11.1% (threshold: 30.0%) Status: OK EndDate: 2019-04-20 11:23:54+00:00