StartDate: 2019-02-17 19:10:25+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at badbcfe conventions: suppress __FAST_MATH__,... warnings CommitSHA: badbcfe0ef7b714638fa6c2c2828efcb91b0d6a4 CommitTime: 2019-02-17 14:55:47 +0100 CommitAuthor: Tiziano Müller CommitSubject: conventions: suppress __FAST_MATH__,... warnings ========== Updating Toolchain ========== sending incremental file list .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,239 bytes received 94 bytes 24,666.00 bytes/sec total size is 242,979 speedup is 19.70 MPI is detected and it appears to be MPICH nvcc not found, disabling CUDA by default You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 16 processes. ==================== Installing binutils ==================== binutils-2.31.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Lcov ==================== lcov-94eac0ee870e58630d8052dca1181b0cf802525f is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Valgrind ==================== valgrind-3.14.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.13.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.2.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.5.tar.gz: OK Checksum of OpenBLAS-0.3.5.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Installing MPICH ==================== mpich-3.2.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LAPACK ==================== lapack-3.8.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBINT ==================== libint-1.1.6 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.0.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2017.05.003 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ParMETIS ==================== parmetis-4.0.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing METIS ==================== METIS is installed together with ParMETIS Step took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-5.1.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-0.10.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.10.4 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.0.0 is already installed, skipping it. Step took 1.00 seconds. ==================== Installing json_fortran ==================== json-fortran-7.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.popt Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.sopt Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.popt Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 16 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" ========== 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 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/libcp2kgrid.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 ar: creating /workspace/cp2k/lib/local/popt/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kcommon.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/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kinput.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/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kao.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kao.a Updating archive /workspace/cp2k/lib/local/popt/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/popt/libcp2ksubsys.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/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/popt/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/popt/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/popt/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/popt/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/popt/libcp2kmotion.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-3.2.1/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:10:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -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-3.2.1/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:10:35 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.2.1/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-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/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-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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 -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/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/psmp/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2khfxbase.a ar: ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmpiwrap.a creating /workspace/cp2k/lib/local/psmp/libcp2kbase.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 Updating archive /workspace/cp2k/lib/local/psmp/libcp2kfm.a ar: ar: creating /workspace/cp2k/lib/local/psmp/libcp2kinput.acreating /workspace/cp2k/lib/local/psmp/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kao.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2kao.a ar: creating /workspace/cp2k/lib/local/psmp/libcp2keri_mme.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 ar: creating /workspace/cp2k/lib/local/psmp/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kswarm.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 ar: creating /workspace/cp2k/lib/local/psmp/libcp2kmc.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/libcp2kmotion.a Updating archive /workspace/cp2k/lib/local/psmp/libcp2kstart.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-3.2.1/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-4.3.0/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-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/sirius-6.0.0/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__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sun Feb 17 19:10:45 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -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-3.2.1/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-4.3.0/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-1.12.1/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/sirius-6.0.0/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__SIRIUS -D__JSON -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sun Feb 17 19:10:45 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.2.1/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-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/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-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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/sirius-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.0.0/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 -lsirius -lhdf5 -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 -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/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/ssmp/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2khfxbase.a ar: 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/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2keri_mme.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/libcp2kao.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kao.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/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/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/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kswarm.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/libcp2kmotion.a Updating archive /workspace/cp2k/lib/local/ssmp/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/ssmp/libcp2kstart.a /opt/cp2k-toolchain/install/gcc-8.2.0/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:10:56 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -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-8.2.0/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:10:56 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-scaling-db5a542a-5vpdj\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -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-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/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-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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: -550.50556087855671 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.006 75.384 75.385 qs_mol_dyn_low 1 2.0 0.002 0.002 75.277 75.280 qs_forces 11 3.9 0.001 0.001 75.250 75.250 qs_energies 11 4.9 0.001 0.001 68.974 68.975 scf_env_do_scf 11 5.9 0.001 0.001 63.086 63.087 scf_env_do_scf_inner_loop 105 6.5 0.005 0.011 59.268 59.269 velocity_verlet 10 3.0 0.001 0.001 44.612 44.615 qs_rho_update_rho 116 7.6 0.001 0.001 32.640 32.646 calculate_rho_elec 116 8.6 26.676 27.760 32.639 32.645 rebuild_ks_matrix 116 8.3 0.001 0.001 31.251 31.259 qs_ks_build_kohn_sham_matrix 116 9.3 0.014 0.015 31.251 31.259 qs_ks_update_qs_env 116 7.6 0.001 0.001 27.512 27.518 sum_up_and_integrate 116 10.3 0.026 0.027 26.601 26.630 integrate_v_rspace 116 11.3 22.103 22.873 26.574 26.604 pw_transfer 1403 11.6 0.072 0.077 6.295 6.413 fft_wrap_pw1pw2 1171 12.6 0.009 0.009 6.127 6.249 dbcsr_multiply_generic 2150 12.4 0.082 0.086 6.125 6.135 density_rs2pw 116 9.6 0.005 0.006 5.278 6.060 fft_wrap_pw1pw2_140 475 13.2 0.326 0.348 5.465 5.628 qs_scf_new_mos 105 7.5 0.001 0.001 5.190 5.196 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.189 5.195 fft3d_ps 1171 14.6 3.259 3.497 4.668 4.784 ot_scf_mini 105 9.5 0.005 0.005 4.702 4.707 rs_pw_transfer 950 11.9 0.011 0.013 3.360 4.251 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.837 3.839 init_scf_loop 11 6.9 0.000 0.000 3.808 3.808 init_scf_run 11 5.9 0.000 0.001 3.735 3.736 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.735 3.735 multiply_cannon 2150 13.4 0.175 0.181 3.552 3.599 wfi_extrapolate 11 7.9 0.001 0.001 3.393 3.393 rs_pw_transfer_RS2PW_140 127 11.5 0.345 0.395 2.049 2.942 mp_waitany 3048 13.7 1.992 2.907 1.992 2.907 potential_pw2rs 116 12.3 0.008 0.009 2.764 2.774 ot_mini 105 10.5 0.001 0.001 2.743 2.749 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 2.291 2.401 rs_distribute_matrix 243 10.9 0.308 0.343 1.775 2.240 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.043 2.043 multiply_cannon_multrec 8600 14.4 1.944 2.003 1.952 2.012 mp_waitall_1 91634 16.2 1.784 1.933 1.784 1.933 mp_alltoall_d11v 2117 13.8 1.378 1.932 1.378 1.932 make_m2s 4300 13.4 0.046 0.049 1.770 1.816 qs_ot_get_derivative 105 11.5 0.001 0.001 1.563 1.570 qs_vxc_create 116 10.3 0.002 0.002 1.501 1.558 xc_vxc_pw_create 116 11.3 0.093 0.099 1.499 1.557 make_images 4300 14.4 0.112 0.117 1.409 1.447 build_core_ppl_forces 11 5.9 1.342 1.433 1.342 1.433 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.238 1.300 xc_functional_eval 116 13.3 1.206 1.267 1.206 1.267 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.128 1.190 ot_diis_step 105 11.5 0.004 0.004 1.167 1.167 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.106 1.119 apply_single 116 13.6 0.000 0.000 1.106 1.119 mp_alltoall_z22v 1171 16.6 0.943 1.105 0.943 1.105 multiply_cannon_metrocomm3 8600 14.4 0.020 0.021 0.870 0.931 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.867 0.914 mp_sum_d 4062 11.9 0.569 0.870 0.569 0.870 rs_pw_transfer_PW2RS_140 127 13.9 0.346 0.367 0.792 0.809 yz_to_x 591 15.1 0.208 0.226 0.698 0.788 dbcsr_finalize 5430 13.5 0.020 0.021 0.686 0.784 build_core_ppl 11 7.9 0.732 0.781 0.732 0.781 x_to_yz 580 16.1 0.243 0.255 0.697 0.779 qs_ot_get_p 116 10.4 0.001 0.001 0.757 0.768 prepare_preconditioner 11 7.9 0.000 0.000 0.752 0.755 make_preconditioner 11 8.9 0.000 0.000 0.752 0.754 dbcsr_merge_all 4499 14.7 0.224 0.290 0.649 0.747 make_images_data 4300 15.4 0.039 0.042 0.618 0.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.640 0.655 pw_gather_p 591 14.1 0.610 0.624 0.610 0.624 hybrid_alltoall_any 4453 16.3 0.110 0.230 0.535 0.587 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.565 0.569 calculate_dm_sparse 116 9.5 0.001 0.001 0.549 0.556 qs_create_task_list 11 7.9 0.000 0.000 0.554 0.556 generate_qs_task_list 11 8.9 0.305 0.332 0.554 0.556 fft_wrap_pw1pw2_50 232 14.0 0.035 0.038 0.511 0.555 pw_scatter_p 580 15.2 0.469 0.480 0.469 0.480 build_kinetic_matrix 22 6.9 0.424 0.450 0.433 0.459 qs_ot_get_derivative_taylor 56 13.0 0.001 0.001 0.456 0.459 pw_poisson_solve 116 10.3 0.303 0.316 0.455 0.455 build_overlap_matrix 22 6.9 0.409 0.437 0.419 0.447 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.413 0.414 build_core_ppnl_forces 11 5.9 0.380 0.411 0.380 0.411 calculate_rho_core 11 7.9 0.018 0.020 0.306 0.354 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.340 0.349 qs_ot_p2m_diag 50 11.0 0.011 0.011 0.342 0.343 mp_sum_l 10230 13.5 0.279 0.322 0.279 0.322 make_images_pack 4300 15.4 0.302 0.312 0.309 0.319 qs_ot_get_orbitals 105 10.5 0.000 0.001 0.317 0.319 dbcsr_complete_redistribute 329 12.2 0.099 0.105 0.277 0.308 dbcsr_make_dense_low 7309 15.5 0.035 0.036 0.289 0.299 dbcsr_make_images_dense 3718 14.7 0.025 0.026 0.284 0.294 cp_fm_cholesky_invert 11 10.9 0.266 0.292 0.266 0.292 multiply_cannon_metrocomm1 8600 14.4 0.008 0.008 0.224 0.283 pw_copy 928 12.7 0.264 0.271 0.264 0.271 distribute_tasks 11 9.9 0.064 0.068 0.248 0.269 calculate_ecore_overlap 22 5.9 0.000 0.000 0.151 0.258 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.249 0.249 make_dense_data 7309 16.5 0.220 0.229 0.237 0.246 make_images_sizes 4300 15.4 0.004 0.004 0.207 0.239 rs_pw_transfer_PW2RS_50 116 14.3 0.112 0.121 0.217 0.236 mp_alltoall_i44 4300 16.4 0.204 0.236 0.204 0.236 rs_grid_zero 602 10.7 0.220 0.234 0.220 0.234 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.224 0.231 cp_fm_syevd 50 13.0 0.000 0.000 0.225 0.226 tree_to_linear_d 1052 14.6 0.189 0.219 0.189 0.219 cp_fm_redistribute_end 50 14.0 0.110 0.217 0.111 0.217 dbcsr_trace_a_b_d 1166 11.9 0.117 0.122 0.207 0.217 cp_fm_syevd_base 50 14.0 0.106 0.212 0.106 0.212 dbcsr_data_copy_aa2 2694 15.1 0.180 0.204 0.180 0.204 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.168 0.193 mp_allgather_i34 2150 14.4 0.119 0.189 0.119 0.189 rs_pw_transfer_RS2PW_50 116 11.6 0.090 0.096 0.170 0.181 cp_fm_cholesky_decompose 22 10.9 0.155 0.160 0.155 0.160 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.143 0.146 make_basis_sm 11 9.8 0.000 0.000 0.142 0.145 pw_axpy 580 10.6 0.136 0.141 0.136 0.141 dbcsr_create_new 30599 14.9 0.072 0.076 0.134 0.138 reorthogonalize_vectors 10 9.0 0.000 0.000 0.129 0.131 ot_scf_init 11 7.9 0.001 0.001 0.127 0.131 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.105 0.130 load_balance_distributed 11 10.9 0.000 0.000 0.105 0.127 fft_wrap_pw1pw2_20 232 14.0 0.009 0.009 0.113 0.126 arnoldi_extremal 116 11.4 0.001 0.001 0.123 0.125 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.123 0.125 arnoldi_normal_ev 116 12.4 0.002 0.002 0.122 0.124 compute_load_list 22 11.9 0.058 0.061 0.102 0.123 dbcsr_copy 2125 11.8 0.090 0.095 0.107 0.112 get_current_loads 110 11.7 0.037 0.039 0.082 0.106 build_core_ppnl 11 7.9 0.097 0.106 0.097 0.106 dbcsr_destroy 29596 14.1 0.039 0.041 0.085 0.105 mp_alltoall_i22 621 13.8 0.076 0.103 0.076 0.103 dbcsr_special_finalize 6450 15.4 0.012 0.013 0.095 0.099 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.097 0.098 calculate_ptrace_kp 232 9.3 0.000 0.001 0.096 0.097 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 cp_fm_upper_to_full 22 12.4 0.069 0.090 0.069 0.090 dbcsr_data_release 152416 16.1 0.059 0.079 0.067 0.087 build_subspace 116 13.4 0.005 0.006 0.082 0.083 integrate_v_core_rspace 11 7.9 0.009 0.011 0.080 0.083 dbcsr_make_dense 1732 13.9 0.007 0.008 0.076 0.078 cp_gemm 81 9.0 0.000 0.000 0.073 0.075 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 dbcsr_make_undense 1732 13.9 0.053 0.055 0.070 0.072 dbcsr_matrix_vector_mult 1666 14.0 0.009 0.011 0.069 0.072 mp_alltoall_l 121 12.6 0.045 0.072 0.045 0.072 qs_init_subsys 1 2.0 0.001 0.001 0.069 0.070 dbcsr_add_d 1679 12.8 0.002 0.002 0.065 0.068 qs_env_setup 1 3.0 0.000 0.000 0.067 0.067 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.067 0.067 pw_env_rebuild 1 5.0 0.000 0.000 0.067 0.067 dbcsr_desymmetrize_deep 153 12.3 0.014 0.018 0.059 0.067 dbcsr_add_anytype 1679 13.8 0.035 0.037 0.063 0.066 dbcsr_make_untransposed_blocks 2581 13.3 0.051 0.057 0.057 0.063 quick_finalize 6249 16.5 0.019 0.019 0.060 0.062 dbcsr_data_new 82672 15.7 0.041 0.042 0.055 0.057 dbcsr_sort_indices 13314 16.4 0.049 0.053 0.049 0.053 calculate_first_density_matrix 1 7.0 0.000 0.000 0.051 0.051 setup_buffer_matrices 4300 14.4 0.013 0.013 0.049 0.050 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.046 0.049 rs_pw_transfer_PW2RS_20 116 14.3 0.026 0.028 0.045 0.048 multiply_cannon_metrocomm4 6450 14.4 0.020 0.021 0.044 0.046 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.045 0.046 merge_index 4499 15.7 0.043 0.046 0.043 0.046 dbcsr_mm_csr_init 2150 15.4 0.030 0.032 0.043 0.046 pw_zero 116 10.6 0.044 0.045 0.044 0.045 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.025 0.043 0.044 dbcsr_add_wm_from_matrix 431 12.9 0.001 0.001 0.043 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 mp_isend_dv 18259 15.7 0.039 0.042 0.039 0.042 dbcsr_fill_wm_from_matrix 431 13.9 0.040 0.041 0.041 0.042 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.037 0.041 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.019 0.021 0.036 0.038 dbcsr_set 4138 14.9 0.003 0.004 0.036 0.038 mp_sum_dv 6489 15.2 0.034 0.037 0.034 0.037 create_local_tasks 11 10.9 0.026 0.029 0.036 0.037 dbcsr_new_transposed 933 13.3 0.008 0.008 0.035 0.036 dbcsr_make_index_exist 30599 15.9 0.031 0.032 0.035 0.036 dbcsr_iterator_start 32884 15.9 0.028 0.029 0.035 0.036 dbcsr_zero 4236 15.8 0.033 0.035 0.033 0.035 fft_wrap_pw1pw2_10 232 14.0 0.002 0.003 0.029 0.033 pw_grid_sort 4 8.0 0.022 0.023 0.030 0.031 dbcsr_iterator_stop 32884 15.9 0.022 0.023 0.026 0.027 mp_sum_dm 438 4.9 0.023 0.026 0.023 0.026 mp_bcast_b 1731 13.6 0.020 0.026 0.020 0.026 dbcsr_reserve_blocks 728 14.3 0.021 0.023 0.024 0.026 multiply_cannon_metrocomm2 4300 14.4 0.011 0.011 0.025 0.026 mp_isendrecv_dv 4872 14.0 0.022 0.025 0.022 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.011 0.012 0.024 0.024 setup_rec_index_2d 4300 14.4 0.023 0.024 0.023 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.007 0.021 0.024 load_balance_replicated 11 10.9 0.004 0.005 0.023 0.023 dbcsr_merge_single_wm 836 14.5 0.005 0.005 0.022 0.023 copy_fm_to_dbcsr_bc 176 12.2 0.013 0.013 0.021 0.022 compute_max_radius 1 6.0 0.020 0.022 0.020 0.022 mp_sum_b 3751 13.7 0.020 0.022 0.020 0.022 md_output 10 3.0 0.000 0.000 0.004 0.022 dbcsr_switch_data_area 16920 16.4 0.012 0.013 0.020 0.021 md_write_output 11 3.9 0.003 0.018 0.004 0.021 external_control 115 7.1 0.000 0.001 0.016 0.021 mp_isend_iv 22059 15.8 0.018 0.020 0.018 0.020 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.008 0.017 0.020 arnoldi_init 116 13.4 0.001 0.002 0.017 0.019 dbcsr_redistribute 139 14.6 0.004 0.004 0.018 0.019 update_particle_set 20 4.0 0.000 0.000 0.017 0.019 dbcsr_work_create 11564 14.7 0.013 0.014 0.018 0.019 dbcsr_make_dists_dense 1859 13.7 0.014 0.014 0.018 0.018 cp_fm_create 325 12.3 0.016 0.018 0.016 0.018 mp_allocate_d 22825 17.3 0.015 0.016 0.015 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.015 0.015 0.015 0.016 mp_sum_iv 362 12.0 0.013 0.016 0.013 0.016 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.015 0.015 mp_cart_create 158 13.2 0.010 0.015 0.010 0.015 dbcsr_sort_data 836 15.5 0.014 0.014 0.014 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 0.014 0.014 dbcsr_work_destroy_all 11564 15.7 0.011 0.011 0.014 0.014 dbcsr_make_index_list 6450 14.4 0.012 0.014 0.012 0.014 parser_read_line_low 5 5.0 0.003 0.009 0.013 0.013 pw_scale 116 10.3 0.012 0.013 0.012 0.013 mp_alltoall_i11v 1557 13.9 0.008 0.013 0.008 0.013 mp_irecv_dv 18766 15.7 0.011 0.012 0.011 0.012 build_neighbor_lists_sab_all 11 7.9 0.011 0.012 0.011 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.010 0.011 dbcsr_distribution_new 11787 14.0 0.011 0.011 0.011 0.011 mp_deallocate_d 22825 17.2 0.010 0.011 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.009 0.011 build_neighbor_lists_sac_ppl 11 7.9 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 0.009 0.010 0.009 0.010 cp_fm_redistribute_start 50 14.0 0.006 0.007 0.009 0.010 cp_fm_release 330 12.1 0.007 0.009 0.007 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.009 0.006 0.009 dbcsr_make_dbcsr_index 13479 16.4 0.008 0.009 0.008 0.009 mp_bcast_dv 1716 16.0 0.006 0.009 0.006 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.008 0.008 sort_shells 4 9.0 0.008 0.008 0.008 0.008 dbcsr_mm_multrec_finalize 2150 15.4 0.007 0.007 0.008 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.008 mp_bcast_i 105 3.0 0.007 0.008 0.007 0.008 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 dbcsr_matrix_vector_mult_local 1666 15.0 0.005 0.005 0.007 0.008 dbcsr_iterator_seek 32884 16.9 0.007 0.007 0.007 0.007 mp_deallocate_i 27382 16.6 0.007 0.007 0.007 0.007 pw_grid_assign 4 8.0 0.006 0.007 0.007 0.007 make_full_kinetic 11 9.9 0.000 0.000 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 dbcsr_copy_into_existing 22 7.9 0.006 0.006 0.006 0.006 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.006 0.006 build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 0.006 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.006 0.006 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.006 0.006 mp_alltoall_l11v 11 11.9 0.005 0.006 0.005 0.006 mp_allocate_i 27382 16.9 0.005 0.006 0.005 0.006 dbcsr_get_data_size_used 5114 14.7 0.005 0.006 0.005 0.006 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.005 0.006 create_fast_col_vec_access_d 1666 16.0 0.002 0.003 0.005 0.005 dbcsr_scale_anytype 1901 14.8 0.004 0.005 0.004 0.005 dbcsr_scale_d 222 13.5 0.000 0.000 0.004 0.005 create_fast_row_vec_access_d 1666 16.0 0.002 0.002 0.005 0.005 DGKS_ortho_d 1550 14.0 0.001 0.002 0.004 0.005 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.004 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 optimize_load_list 11 11.9 0.000 0.000 0.003 0.005 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 mp_bcast_i3 11 12.9 0.002 0.004 0.002 0.004 transpose_index_local 933 14.3 0.003 0.003 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 mp_maxloc_dv 1109 1.0 0.004 0.004 0.004 0.004 pw_grid_remap 4 8.0 0.001 0.001 0.003 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 wfs_update 11 5.9 0.000 0.000 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 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 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.003 0.003 write_trajectory 44 4.9 0.001 0.001 0.001 0.003 mp_sum_im3 4 9.0 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 mp_rank_compare 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 mp_max_l 22 2.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_irecv_dm3 1016 13.7 0.002 0.003 0.002 0.003 dbcsr_get_local_cols 3882 14.1 0.003 0.003 0.003 0.003 mp_sum_root_iv 11 12.9 0.001 0.003 0.001 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 mp_sync 54 13.9 0.002 0.003 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.003 0.002 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.002 0.003 write_particle_coordinates 11 5.9 0.000 0.002 0.000 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 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 write_restart 10 4.0 0.000 0.001 0.001 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 mp_comm_split 50 15.0 0.002 0.002 0.002 0.002 mp_max_i 370 1.6 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.001 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 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_bcast_im 117 14.3 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_bcast_iv 25 4.8 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.001 0.001 dbcsr_mm_sched_finalize 2150 16.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.000 0.001 pw_grid_distribute 4 8.0 0.000 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.000 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 mp_comm_free 524 13.1 0.001 0.001 0.001 0.001 mp_comm_dup 8 6.5 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 0.000 0.001 0.000 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.000 0.001 0.000 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 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 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.000 0.001 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 mp_sum_im 55 13.6 0.000 0.001 0.000 0.001 topology_generate_bond_3 1 5.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.000 0.001 0.000 0.001 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.001 init_cube_info 4 6.0 0.000 0.001 0.000 0.001 update_subsys 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 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 section_coord_val_set 1 7.0 0.000 0.001 0.000 0.001 read_atoms_input 1 5.0 0.000 0.001 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 release_fast_vec_access 3332 15.0 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 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 rot_ana 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 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 distribute_molecules_2d 1 4.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 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 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 topology_coordinate_pack 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 mp_sum_lv 20 4.0 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_transport 11 8.9 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 create_destination_list 11 11.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 atom_ppint_setup SIRIUS 6.0.0, git hash: 6ec392682d7ffda6090ee3124d6841adc6a5fd0d 2 9.0 0.000 0.000 0.000 0.000 sort_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 read_topology_section 1 3.0 0.000 0.000 0.000 0.000 transport_current 11 9.9 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 comvel_control 10 3.0 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: -550.50556087855625 ------------------------------------------------------------------------------- - - - 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 76.840 76.840 qs_mol_dyn_low 1 2.0 0.002 0.002 76.723 76.726 qs_forces 11 3.9 0.001 0.001 76.697 76.698 qs_energies 11 4.9 0.001 0.001 70.440 70.441 scf_env_do_scf 11 5.9 0.001 0.001 64.571 64.572 scf_env_do_scf_inner_loop 105 6.5 0.005 0.010 60.704 60.704 velocity_verlet 10 3.0 0.001 0.001 44.454 44.457 qs_rho_update_rho 116 7.6 0.001 0.001 33.120 33.127 calculate_rho_elec 116 8.6 27.107 28.164 33.119 33.127 rebuild_ks_matrix 116 8.3 0.001 0.001 31.894 31.919 qs_ks_build_kohn_sham_matrix 116 9.3 0.015 0.015 31.894 31.919 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.210 28.233 sum_up_and_integrate 116 10.3 0.029 0.031 27.191 27.209 integrate_v_rspace 116 11.3 22.442 23.425 27.162 27.177 pw_transfer 1403 11.6 0.071 0.074 6.507 6.616 fft_wrap_pw1pw2 1171 12.6 0.009 0.009 6.333 6.439 dbcsr_multiply_generic 2150 12.4 0.087 0.090 6.379 6.402 density_rs2pw 116 9.6 0.005 0.006 5.257 5.854 fft_wrap_pw1pw2_140 475 13.2 0.337 0.369 5.596 5.783 qs_scf_new_mos 105 7.5 0.001 0.001 5.469 5.485 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.468 5.484 ot_scf_mini 105 9.5 0.005 0.005 4.987 5.001 fft3d_ps 1171 14.6 3.309 3.503 4.795 4.855 init_scf_loop 11 6.9 0.000 0.000 3.858 3.858 rs_pw_transfer 950 11.9 0.012 0.012 3.260 3.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.758 3.761 multiply_cannon 2150 13.4 0.202 0.209 3.638 3.687 init_scf_run 11 5.9 0.000 0.001 3.683 3.684 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.683 3.683 wfi_extrapolate 11 7.9 0.001 0.001 3.322 3.322 ot_mini 105 10.5 0.001 0.001 2.939 2.953 potential_pw2rs 116 12.3 0.009 0.010 2.890 2.894 rs_distribute_matrix 243 10.9 0.329 0.353 1.934 2.584 rs_pw_transfer_RS2PW_140 127 11.5 0.346 0.390 1.924 2.510 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 2.380 2.470 mp_waitany 3048 13.7 1.852 2.452 1.852 2.452 mp_alltoall_d11v 2117 13.8 1.515 2.161 1.515 2.161 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.077 2.078 multiply_cannon_multrec 8600 14.4 1.958 2.034 1.967 2.042 mp_waitall_1 91634 16.2 1.763 1.975 1.763 1.975 make_m2s 4300 13.4 0.050 0.052 1.883 1.949 qs_ot_get_derivative 105 11.5 0.001 0.001 1.737 1.751 qs_vxc_create 116 10.3 0.002 0.002 1.530 1.572 xc_vxc_pw_create 116 11.3 0.093 0.103 1.528 1.570 make_images 4300 14.4 0.140 0.146 1.455 1.510 build_core_ppl_forces 11 5.9 1.379 1.484 1.379 1.484 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.241 1.323 xc_functional_eval 116 13.3 1.209 1.288 1.209 1.288 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.163 1.222 ot_diis_step 105 11.5 0.004 0.006 1.191 1.191 mp_alltoall_z22v 1171 16.6 0.985 1.154 0.985 1.154 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.117 1.134 apply_single 116 13.6 0.000 0.000 1.116 1.134 multiply_cannon_metrocomm3 8600 14.4 0.021 0.023 0.864 0.963 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.870 0.917 mp_sum_d 4062 11.9 0.551 0.841 0.551 0.841 rs_pw_transfer_PW2RS_140 127 13.9 0.345 0.376 0.810 0.839 qs_ot_get_p 116 10.4 0.001 0.001 0.812 0.826 yz_to_x 591 15.1 0.222 0.252 0.726 0.817 build_core_ppl 11 7.9 0.745 0.794 0.745 0.794 x_to_yz 580 16.1 0.262 0.283 0.743 0.793 dbcsr_finalize 5430 13.5 0.035 0.036 0.685 0.768 prepare_preconditioner 11 7.9 0.000 0.000 0.738 0.743 make_preconditioner 11 8.9 0.000 0.000 0.738 0.742 dbcsr_merge_all 4499 14.7 0.206 0.239 0.630 0.710 pw_gather_p 591 14.1 0.662 0.688 0.662 0.688 make_images_data 4300 15.4 0.041 0.044 0.599 0.671 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.643 0.653 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.631 0.649 fft_wrap_pw1pw2_50 232 14.0 0.033 0.035 0.568 0.613 hybrid_alltoall_any 4453 16.3 0.105 0.202 0.517 0.591 qs_create_task_list 11 7.9 0.000 0.000 0.561 0.564 generate_qs_task_list 11 8.9 0.306 0.332 0.561 0.564 calculate_dm_sparse 116 9.5 0.001 0.001 0.548 0.558 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.504 0.510 pw_scatter_p 580 15.2 0.485 0.505 0.485 0.505 pw_poisson_solve 116 10.3 0.317 0.326 0.476 0.477 build_kinetic_matrix 22 6.9 0.443 0.464 0.452 0.473 build_overlap_matrix 22 6.9 0.426 0.441 0.437 0.452 build_core_ppnl_forces 11 5.9 0.401 0.433 0.401 0.433 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.399 0.399 qs_ot_p2m_diag 50 11.0 0.014 0.015 0.371 0.372 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.350 0.351 calculate_rho_core 11 7.9 0.018 0.019 0.302 0.346 dbcsr_make_dense_low 7309 15.5 0.037 0.038 0.324 0.346 dbcsr_make_images_dense 3718 14.7 0.027 0.028 0.323 0.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.330 0.337 mp_sum_l 10230 13.5 0.281 0.332 0.281 0.332 rs_grid_zero 602 10.7 0.308 0.328 0.308 0.328 make_images_pack 4300 15.4 0.302 0.312 0.310 0.321 dbcsr_complete_redistribute 329 12.2 0.097 0.104 0.281 0.306 cp_fm_cholesky_invert 11 10.9 0.267 0.292 0.267 0.292 make_dense_data 7309 16.5 0.225 0.244 0.269 0.289 multiply_cannon_metrocomm1 8600 14.4 0.009 0.009 0.229 0.274 distribute_tasks 11 9.9 0.065 0.067 0.255 0.274 pw_copy 928 12.7 0.254 0.265 0.254 0.265 make_images_sizes 4300 15.4 0.004 0.004 0.212 0.260 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.257 0.257 mp_alltoall_i44 4300 16.4 0.208 0.256 0.208 0.256 mp_allgather_i34 2150 14.4 0.136 0.256 0.136 0.256 rs_pw_transfer_PW2RS_50 116 14.3 0.115 0.122 0.222 0.244 cp_fm_syevd 50 13.0 0.000 0.000 0.232 0.232 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.224 0.231 calculate_ecore_overlap 22 5.9 0.000 0.000 0.117 0.227 cp_fm_redistribute_end 50 14.0 0.113 0.223 0.114 0.223 dbcsr_create_new 30599 14.9 0.125 0.128 0.214 0.220 cp_fm_syevd_base 50 14.0 0.108 0.217 0.108 0.217 dbcsr_data_copy_aa2 2694 15.1 0.180 0.208 0.180 0.208 tree_to_linear_d 1052 14.6 0.187 0.207 0.187 0.207 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.168 0.192 dbcsr_trace_a_b_d 1166 11.9 0.098 0.103 0.175 0.189 rs_pw_transfer_RS2PW_50 116 11.6 0.094 0.097 0.166 0.179 cp_fm_cholesky_decompose 22 10.9 0.146 0.154 0.146 0.154 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.146 0.151 make_basis_sm 11 9.8 0.000 0.000 0.140 0.143 pw_axpy 580 10.6 0.137 0.141 0.137 0.141 fft_wrap_pw1pw2_20 232 14.0 0.010 0.011 0.126 0.137 arnoldi_extremal 116 11.4 0.001 0.001 0.133 0.136 arnoldi_normal_ev 116 12.4 0.002 0.002 0.132 0.135 ot_scf_init 11 7.9 0.001 0.001 0.132 0.135 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.127 0.131 reorthogonalize_vectors 10 9.0 0.000 0.000 0.124 0.127 load_balance_distributed 11 10.9 0.000 0.000 0.106 0.125 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.100 0.124 compute_load_list 22 11.9 0.058 0.063 0.102 0.120 build_core_ppnl 11 7.9 0.104 0.116 0.104 0.116 dbcsr_copy 2125 11.8 0.079 0.081 0.108 0.112 dbcsr_special_finalize 6450 15.4 0.014 0.014 0.105 0.108 get_current_loads 110 11.7 0.038 0.040 0.084 0.104 mp_alltoall_i22 621 13.8 0.077 0.102 0.077 0.102 dbcsr_destroy 29596 14.1 0.041 0.043 0.086 0.101 dbcsr_add_d 1679 12.8 0.002 0.002 0.093 0.099 dbcsr_add_anytype 1679 13.8 0.037 0.038 0.091 0.097 dbcsr_make_dense 1732 13.9 0.008 0.008 0.089 0.094 dbcsr_make_undense 1732 13.9 0.059 0.062 0.089 0.092 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 0.090 0.091 cp_fm_upper_to_full 22 12.4 0.066 0.090 0.066 0.090 build_subspace 116 13.4 0.005 0.006 0.087 0.088 dbcsr_data_release 152416 16.1 0.060 0.078 0.069 0.087 integrate_v_core_rspace 11 7.9 0.009 0.010 0.079 0.081 qs_init_subsys 1 2.0 0.001 0.001 0.078 0.078 dbcsr_matrix_vector_mult 1666 14.0 0.009 0.010 0.076 0.078 qs_env_setup 1 3.0 0.000 0.000 0.076 0.076 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.076 0.076 pw_env_rebuild 1 5.0 0.000 0.000 0.076 0.076 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.073 0.073 calculate_ptrace_kp 232 9.3 0.001 0.001 0.072 0.073 dbcsr_make_untransposed_blocks 2581 13.3 0.058 0.065 0.066 0.072 quick_finalize 6249 16.5 0.023 0.023 0.066 0.069 cp_gemm 81 9.0 0.000 0.000 0.067 0.069 mp_alltoall_l 121 12.6 0.046 0.068 0.046 0.068 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.067 0.068 cp_fm_gemm 81 11.0 0.067 0.068 0.067 0.068 dbcsr_iterator_start 32884 15.9 0.055 0.056 0.065 0.067 dbcsr_desymmetrize_deep 153 12.3 0.014 0.017 0.058 0.065 dbcsr_data_new 82672 15.7 0.046 0.049 0.059 0.063 setup_buffer_matrices 4300 14.4 0.013 0.014 0.061 0.063 dbcsr_make_index_exist 30599 15.9 0.055 0.057 0.061 0.062 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.058 0.059 calculate_first_density_matrix 1 7.0 0.000 0.000 0.058 0.059 dbcsr_sort_indices 13314 16.4 0.050 0.055 0.050 0.055 pw_grid_setup 4 6.0 0.000 0.000 0.053 0.053 pw_grid_setup_internal 4 7.0 0.001 0.001 0.053 0.053 rs_pw_transfer_RS2PW_20 116 11.6 0.024 0.025 0.046 0.051 merge_index 4499 15.7 0.044 0.050 0.044 0.050 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.047 0.050 rs_pw_transfer_PW2RS_20 116 14.3 0.027 0.028 0.046 0.048 multiply_cannon_metrocomm4 6450 14.4 0.021 0.023 0.046 0.048 dbcsr_mm_csr_init 2150 15.4 0.031 0.032 0.044 0.046 mp_isend_dv 18259 15.7 0.040 0.043 0.040 0.043 dbcsr_add_wm_from_matrix 431 12.9 0.002 0.002 0.042 0.043 dbcsr_new_transposed 933 13.3 0.009 0.009 0.042 0.042 pw_zero 116 10.6 0.040 0.042 0.040 0.042 dbcsr_iterator_stop 32884 15.9 0.035 0.037 0.040 0.042 pw_grid_sort 4 8.0 0.024 0.030 0.032 0.041 dbcsr_fill_wm_from_matrix 431 13.9 0.038 0.039 0.039 0.040 create_local_tasks 11 10.9 0.027 0.029 0.039 0.039 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.022 0.023 0.038 0.039 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.037 0.039 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.034 0.038 mp_sum_dv 6489 15.2 0.032 0.036 0.032 0.036 dbcsr_set 4138 14.9 0.003 0.004 0.033 0.034 setup_rec_index_2d 4300 14.4 0.031 0.032 0.031 0.032 dbcsr_zero 4236 15.8 0.030 0.031 0.030 0.031 mp_bcast_b 1731 13.6 0.018 0.030 0.018 0.030 mp_sum_dm 438 4.9 0.025 0.029 0.025 0.029 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.006 0.023 0.028 multiply_cannon_metrocomm2 4300 14.4 0.011 0.012 0.026 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 0.013 0.026 0.026 dbcsr_make_dists_dense 1859 13.7 0.019 0.020 0.024 0.025 dbcsr_merge_single_wm 836 14.5 0.007 0.007 0.024 0.025 load_balance_replicated 11 10.9 0.004 0.005 0.025 0.025 mp_isendrecv_dv 4872 14.0 0.023 0.024 0.023 0.024 dbcsr_reserve_blocks 728 14.3 0.020 0.021 0.023 0.024 copy_fm_to_dbcsr_bc 176 12.2 0.012 0.014 0.022 0.024 dbcsr_switch_data_area 16920 16.4 0.013 0.014 0.022 0.024 arnoldi_init 116 13.4 0.001 0.002 0.020 0.023 external_control 115 7.1 0.000 0.001 0.013 0.022 dbcsr_make_index_list 6450 14.4 0.021 0.022 0.021 0.022 compute_max_radius 1 6.0 0.020 0.021 0.020 0.021 md_output 10 3.0 0.000 0.000 0.004 0.021 md_write_output 11 3.9 0.002 0.017 0.004 0.021 dbcsr_work_create 11564 14.7 0.015 0.015 0.019 0.020 mp_isend_iv 22059 15.8 0.019 0.020 0.019 0.020 dbcsr_redistribute 139 14.6 0.004 0.005 0.018 0.020 rs_pw_transfer_PW2RS_10 116 14.3 0.008 0.009 0.017 0.019 mp_cart_create 158 13.2 0.015 0.019 0.015 0.019 update_particle_set 20 4.0 0.000 0.000 0.016 0.018 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.008 0.016 0.017 dbcsr_work_destroy_all 11564 15.7 0.011 0.012 0.015 0.017 mp_sum_b 3751 13.7 0.017 0.017 0.017 0.017 cp_fm_create 325 12.3 0.016 0.017 0.016 0.017 parser_read_line 2733 4.0 0.001 0.001 0.015 0.016 copy_dbcsr_to_fm_bc 153 12.3 0.015 0.016 0.016 0.016 mp_sum_iv 362 12.0 0.013 0.016 0.013 0.016 parser_read_line_low 5 5.0 0.003 0.009 0.015 0.015 mp_allocate_d 22825 17.3 0.014 0.015 0.014 0.015 mp_irecv_dv 18766 15.7 0.012 0.015 0.012 0.015 compute_evals 116 13.4 0.014 0.015 0.014 0.015 dbcsr_sort_data 836 15.5 0.014 0.014 0.014 0.014 pw_scale 116 10.3 0.013 0.014 0.013 0.014 dbcsr_copy_into_existing 22 7.9 0.013 0.014 0.013 0.014 broadcast_input_information 5 6.0 0.000 0.000 0.012 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 pw_grid_remap 4 8.0 0.001 0.002 0.011 0.013 mp_bcast_dv 1716 16.0 0.007 0.012 0.007 0.012 build_neighbor_lists_sac_ppl 11 7.9 0.010 0.012 0.010 0.012 mp_sum_im3 4 9.0 0.010 0.012 0.010 0.012 mp_alltoall_i11v 1557 13.9 0.009 0.012 0.009 0.012 sort_shells 4 9.0 0.009 0.011 0.009 0.011 build_neighbor_lists_sab_all 11 7.9 0.011 0.011 0.011 0.011 mp_irecv_iv 22070 15.8 0.008 0.011 0.008 0.011 mp_deallocate_d 22825 17.2 0.010 0.011 0.010 0.011 fill_hash_tables 2150 16.4 0.010 0.011 0.010 0.011 cp_fm_redistribute_start 50 14.0 0.007 0.007 0.009 0.010 dbcsr_iterator_seek 32884 16.9 0.010 0.010 0.010 0.010 mp_bcast_i 105 3.0 0.008 0.010 0.008 0.010 build_neighbor_lists_sab_orb 11 7.9 0.009 0.010 0.009 0.010 dbcsr_make_dbcsr_index 13479 16.4 0.009 0.009 0.009 0.009 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.008 0.009 dbcsr_mm_multrec_finalize 2150 15.4 0.007 0.008 0.008 0.009 dbcsr_matrix_vector_mult_local 1666 15.0 0.006 0.006 0.008 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 mp_deallocate_i 27382 16.6 0.008 0.009 0.008 0.009 cp_fm_triangular_multiply 11 10.8 0.006 0.009 0.006 0.009 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.008 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.008 0.008 pw_grid_assign 4 8.0 0.006 0.007 0.008 0.008 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.007 0.008 Gram_Schmidt_ortho_d 1550 14.0 0.002 0.003 0.006 0.008 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.007 0.008 qs_rho_rebuild 11 8.9 0.000 0.000 0.007 0.008 mp_alltoall_l11v 11 11.9 0.007 0.007 0.007 0.007 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.006 0.007 create_fast_row_vec_access_d 1666 16.0 0.004 0.004 0.007 0.007 cp_fm_release 330 12.1 0.004 0.007 0.004 0.007 dbcsr_get_data_size_used 5114 14.7 0.007 0.007 0.007 0.007 create_fast_col_vec_access_d 1666 16.0 0.004 0.004 0.006 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.006 0.007 mp_allocate_i 27382 16.9 0.006 0.007 0.006 0.007 get_fft_scratch 1172 15.6 0.004 0.007 0.004 0.007 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.005 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.005 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.005 0.006 0.005 0.006 dbcsr_scale_by_vector_anytype 205 11.2 0.005 0.005 0.006 0.006 optimize_load_list 11 11.9 0.000 0.000 0.004 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.004 0.005 DGKS_ortho_d 1550 14.0 0.001 0.002 0.004 0.005 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.004 0.004 mp_bcast_am 5 7.0 0.003 0.004 0.004 0.004 mp_bcast_i3 11 12.9 0.003 0.004 0.003 0.004 transpose_index_local 933 14.3 0.003 0.003 0.004 0.004 mp_environ_l 1703 14.3 0.004 0.004 0.004 0.004 mp_cart_sub 308 13.3 0.004 0.004 0.004 0.004 mp_maxloc_dv 1109 1.0 0.004 0.004 0.004 0.004 mp_bcast_av 554 1.0 0.002 0.002 0.004 0.004 dbcsr_make_index_local_row 6450 14.4 0.004 0.004 0.004 0.004 mp_rank_compare 1171 15.6 0.003 0.004 0.003 0.004 wfs_update 11 5.9 0.000 0.000 0.003 0.004 dbcsr_get_local_cols 3882 14.1 0.003 0.004 0.003 0.004 dbcsr_mempool_clear 446 13.4 0.001 0.002 0.003 0.004 mp_sum_root_iv 11 12.9 0.001 0.004 0.001 0.004 dbcsr_mm_sched_init 2150 16.4 0.002 0.003 0.003 0.003 write_trajectory 44 4.9 0.001 0.001 0.001 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_isend_dm3 1016 13.7 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 cp_fm_init_random 1 8.0 0.003 0.003 0.003 0.003 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.003 0.003 mp_irecv_dm3 1016 13.7 0.003 0.003 0.003 0.003 dbcsr_hadamard_product 98 13.0 0.002 0.002 0.003 0.003 topology_control 1 2.0 0.000 0.000 0.002 0.003 mp_max_l 22 2.0 0.002 0.003 0.002 0.003 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.003 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 write_particle_coordinates 11 5.9 0.000 0.002 0.000 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.002 0.002 dbcsr_add_on_diag 132 12.7 0.000 0.001 0.002 0.002 mp_comm_split 50 15.0 0.002 0.002 0.002 0.002 write_restart 10 4.0 0.000 0.001 0.001 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 mp_max_i 370 1.6 0.002 0.002 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 write_available_results 11 6.9 0.000 0.000 0.001 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.002 mp_sync 54 13.9 0.001 0.002 0.001 0.002 dbcsr_get_global_row_map 2150 13.4 0.001 0.002 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 mp_allgather_l 121 12.6 0.001 0.001 0.001 0.001 mp_bcast_iv 25 4.8 0.001 0.001 0.001 0.001 mp_comm_dup 8 6.5 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 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_mm_sched_finalize 2150 16.4 0.001 0.001 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 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_comm_free 524 13.1 0.001 0.001 0.001 0.001 pw_poisson_rebuild 116 11.3 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.000 0.001 0.000 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 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 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 restraint_control 11 3.9 0.000 0.000 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 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 section_coord_val_set 1 7.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 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 pw_grid_distribute 4 8.0 0.000 0.000 0.001 0.001 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.001 pw_create 373 12.8 0.000 0.001 0.000 0.001 coordinate_control 1 3.0 0.000 0.000 0.000 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.000 0.001 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.001 read_atoms_input 1 5.0 0.000 0.001 0.000 0.001 dump_info_core_hamiltonian 22 6.9 0.000 0.001 0.000 0.001 release_fast_vec_access 3332 15.0 0.000 0.001 0.000 0.001 calculate_atom_vxc_lda 10 11.0 0.000 0.001 0.000 0.001 mp_sum_i 12 4.6 0.000 0.001 0.000 0.001 init_cube_info 4 6.0 0.000 0.000 0.000 0.000 mp_sum_im 55 13.6 0.000 0.000 0.000 0.000 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 fft3d_s 1 2.0 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 rot_ana 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 mp_sum_lv 20 4.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 update_motion 1 6.0 0.000 0.000 0.000 0.000 mp_sum_partial_im 11 12.9 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_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 diamat_all 1 4.0 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 temperature_control 10 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 init_qs_kind_set 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 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 setup_velocities SIRIUS 6.0.0, git hash: 6ec392682d7ffda6090ee3124d6841adc6a5fd0d 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 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 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 rs_grid_create 15 8.9 0.000 0.000 0.000 0.000 transport_current 11 9.9 0.000 0.000 0.000 0.000 pw_grid_allocate 4 8.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 init_cphi_and_sphi 2 6.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_9 1 4.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 topology_connectivity_pack_14 1 4.0 0.000 0.000 0.000 0.000 atom_ppint_setup 2 9.0 0.000 0.000 0.000 0.000 distribute_molecules_1d 1 3.0 0.000 0.000 0.000 0.000 connectivity_control_check_ele 1 4.0 0.000 0.000 0.000 0.000 mp_max_r 1 3.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 2 ------------------------------------------------------------------------------- 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: -550.50556087855739 ------------------------------------------------------------------------------- - - - 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 81.986 81.986 qs_mol_dyn_low 1 2.0 0.002 0.003 81.839 81.842 qs_forces 11 3.9 0.001 0.001 81.813 81.813 qs_energies 11 4.9 0.001 0.001 74.897 74.898 scf_env_do_scf 11 5.9 0.001 0.001 68.313 68.313 scf_env_do_scf_inner_loop 105 6.5 0.006 0.010 64.039 64.039 velocity_verlet 10 3.0 0.001 0.001 47.854 47.859 qs_rho_update_rho 116 7.6 0.001 0.001 35.469 35.476 calculate_rho_elec 116 8.6 29.283 30.515 35.469 35.475 rebuild_ks_matrix 116 8.3 0.001 0.001 32.884 32.897 qs_ks_build_kohn_sham_matrix 116 9.3 0.015 0.016 32.883 32.896 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.166 29.179 sum_up_and_integrate 116 10.3 0.054 0.056 26.510 27.590 integrate_v_rspace 116 11.3 23.463 24.546 26.455 27.534 dbcsr_multiply_generic 2150 12.4 0.085 0.089 7.778 9.030 density_rs2pw 116 9.6 0.006 0.006 5.984 7.476 pw_transfer 1403 11.6 0.076 0.076 7.017 7.041 fft_wrap_pw1pw2 1171 12.6 0.009 0.009 6.836 6.859 fft_wrap_pw1pw2_140 475 13.2 0.334 0.346 5.987 6.056 qs_scf_new_mos 105 7.5 0.001 0.001 5.752 5.764 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.751 5.764 fft3d_ps 1171 14.6 3.409 3.474 5.233 5.267 ot_scf_mini 105 9.5 0.005 0.005 5.240 5.254 rs_pw_transfer 950 11.9 0.011 0.011 3.576 5.054 mp_waitall_1 71650 16.4 3.278 4.745 3.278 4.745 init_scf_loop 11 6.9 0.000 0.000 4.256 4.256 init_scf_run 11 5.9 0.000 0.001 3.944 3.944 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.943 3.944 multiply_cannon 2150 13.4 0.179 0.185 3.459 3.905 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.855 3.856 rs_pw_transfer_RS2PW_140 127 11.5 0.561 0.586 2.327 3.801 wfi_extrapolate 11 7.9 0.001 0.001 3.548 3.548 ot_mini 105 10.5 0.001 0.001 3.052 3.064 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.008 3.033 potential_pw2rs 116 12.3 0.012 0.012 2.956 2.958 mp_sum_l 10230 13.5 1.323 2.543 1.323 2.543 make_m2s 4300 13.4 0.044 0.046 2.285 2.529 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.515 2.515 multiply_cannon_multrec 4300 14.4 2.422 2.496 2.434 2.511 make_images 4300 14.4 0.301 0.324 1.810 2.043 qs_ot_get_derivative 105 11.5 0.001 0.001 1.762 1.773 qs_vxc_create 116 10.3 0.002 0.002 1.625 1.638 xc_vxc_pw_create 116 11.3 0.183 0.188 1.624 1.636 build_core_ppl_forces 11 5.9 1.496 1.552 1.496 1.552 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 1.475 1.485 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.330 1.351 mp_alltoall_z22v 1171 16.6 1.267 1.343 1.267 1.343 xc_functional_eval 116 13.3 1.271 1.292 1.271 1.292 ot_diis_step 105 11.5 0.004 0.004 1.281 1.281 make_images_data 4300 15.4 0.037 0.038 0.916 1.216 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.167 1.172 apply_single 116 13.6 0.000 0.000 1.166 1.171 hybrid_alltoall_any 4453 16.3 0.154 0.316 0.840 1.142 prepare_preconditioner 11 7.9 0.000 0.000 1.088 1.091 make_preconditioner 11 8.9 0.000 0.000 1.088 1.091 x_to_yz 580 16.1 0.304 0.313 0.931 0.986 make_full_inverse_cholesky 11 9.9 0.000 0.000 0.886 0.966 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.950 0.965 yz_to_x 591 15.1 0.240 0.245 0.879 0.909 qs_ot_get_p 116 10.4 0.001 0.001 0.843 0.856 build_core_ppl 11 7.9 0.790 0.816 0.790 0.816 rs_pw_transfer_PW2RS_140 127 13.9 0.490 0.501 0.799 0.805 mp_allgather_i34 2150 14.4 0.297 0.762 0.297 0.762 pw_poisson_solve 116 10.3 0.566 0.578 0.731 0.732 build_kinetic_matrix 22 6.9 0.689 0.706 0.710 0.726 pw_gather_p 591 14.1 0.699 0.721 0.699 0.721 build_overlap_matrix 22 6.9 0.676 0.689 0.696 0.709 fft_wrap_pw1pw2_50 232 14.0 0.036 0.038 0.658 0.696 qs_create_task_list 11 7.9 0.000 0.000 0.630 0.652 generate_qs_task_list 11 8.9 0.582 0.602 0.630 0.652 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.635 0.643 build_core_ppnl_forces 11 5.9 0.553 0.642 0.553 0.642 calculate_dm_sparse 116 9.5 0.001 0.001 0.573 0.575 dbcsr_complete_redistribute 329 12.2 0.169 0.180 0.476 0.561 pw_scatter_p 580 15.2 0.510 0.522 0.510 0.522 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.514 0.519 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.457 0.458 mp_sum_d 4054 12.0 0.375 0.453 0.375 0.453 cp_fm_cholesky_invert 11 10.9 0.366 0.432 0.366 0.432 dbcsr_make_dense_low 5450 15.5 0.029 0.030 0.403 0.424 qs_ot_p2m_diag 50 11.0 0.025 0.028 0.388 0.391 dbcsr_make_images_dense 3718 14.7 0.020 0.023 0.363 0.386 make_dense_data 5450 16.5 0.316 0.332 0.361 0.379 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.365 0.370 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.296 0.370 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.364 0.368 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.319 0.334 calculate_rho_core 11 7.9 0.035 0.036 0.306 0.330 pw_copy 928 12.7 0.311 0.317 0.311 0.317 dbcsr_finalize 5303 13.6 0.043 0.046 0.299 0.311 multiply_cannon_metrocomm1 4300 14.4 0.008 0.009 0.271 0.293 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.272 0.272 dbcsr_trace_a_b_d 1166 11.9 0.192 0.198 0.261 0.270 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.194 0.267 make_images_sizes 4300 15.4 0.004 0.004 0.181 0.264 mp_alltoall_i44 4300 16.4 0.177 0.260 0.177 0.260 make_images_pack 4300 15.4 0.224 0.244 0.234 0.255 cp_fm_syevd 50 13.0 0.000 0.000 0.242 0.242 cp_fm_syevd_base 50 14.0 0.242 0.242 0.242 0.242 dbcsr_merge_all 4695 14.8 0.080 0.083 0.232 0.242 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.219 0.230 dbcsr_create_new 24197 14.8 0.121 0.124 0.208 0.215 mp_alltoall_i22 621 13.8 0.129 0.205 0.129 0.205 cp_fm_cholesky_decompose 22 10.9 0.178 0.204 0.178 0.204 build_core_ppnl 11 7.9 0.168 0.198 0.168 0.198 rs_pw_transfer_RS2PW_50 116 11.6 0.103 0.105 0.179 0.195 cp_fm_upper_to_full 22 12.4 0.120 0.191 0.120 0.191 rs_grid_zero 475 9.6 0.160 0.163 0.160 0.163 rs_pw_transfer_PW2RS_50 116 14.3 0.099 0.101 0.158 0.162 make_basis_sm 11 9.8 0.000 0.000 0.152 0.153 fft_wrap_pw1pw2_20 232 14.0 0.010 0.012 0.144 0.151 pw_axpy 580 10.6 0.146 0.150 0.146 0.150 arnoldi_extremal 116 11.4 0.001 0.001 0.145 0.149 arnoldi_normal_ev 116 12.4 0.002 0.002 0.144 0.147 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.136 0.137 calculate_ptrace_kp 232 9.3 0.001 0.001 0.136 0.137 reorthogonalize_vectors 10 9.0 0.000 0.000 0.136 0.137 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.132 0.133 ot_scf_init 11 7.9 0.001 0.001 0.131 0.133 dbcsr_make_undense 1732 13.9 0.095 0.097 0.126 0.131 dbcsr_copy 1998 11.9 0.063 0.066 0.127 0.129 dbcsr_make_dense 1732 13.9 0.008 0.008 0.119 0.123 dbcsr_add_d 1679 12.8 0.002 0.002 0.117 0.120 dbcsr_add_anytype 1679 13.8 0.047 0.047 0.115 0.118 multiply_cannon_metrocomm3 4300 14.4 0.007 0.008 0.084 0.118 mp_alltoall_d11v 1863 14.0 0.102 0.117 0.102 0.117 qs_init_subsys 1 2.0 0.001 0.001 0.106 0.106 dbcsr_special_finalize 4300 15.4 0.008 0.009 0.102 0.105 qs_env_setup 1 3.0 0.000 0.000 0.104 0.104 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.104 0.104 pw_env_rebuild 1 5.0 0.000 0.000 0.103 0.104 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.101 0.102 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.101 0.102 quick_finalize 4592 16.4 0.033 0.035 0.093 0.097 build_subspace 116 13.4 0.005 0.006 0.093 0.094 calculate_ecore_overlap 22 5.9 0.001 0.001 0.078 0.092 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.048 0.051 0.080 0.085 dbcsr_matrix_vector_mult 1666 14.0 0.010 0.010 0.083 0.085 integrate_v_core_rspace 11 7.9 0.017 0.017 0.084 0.084 dbcsr_data_copy_aa2 2403 15.2 0.078 0.084 0.078 0.084 pw_grid_setup 4 6.0 0.000 0.000 0.082 0.082 pw_grid_setup_internal 4 7.0 0.001 0.001 0.082 0.082 dbcsr_make_untransposed_blocks 2581 13.3 0.068 0.069 0.077 0.077 dbcsr_sort_indices 10595 16.4 0.069 0.075 0.069 0.075 dbcsr_destroy 23194 14.0 0.035 0.037 0.069 0.073 pw_zero 116 10.6 0.070 0.073 0.070 0.073 calculate_first_density_matrix 1 7.0 0.000 0.000 0.072 0.072 dbcsr_desymmetrize_deep 153 12.3 0.023 0.025 0.069 0.071 dbcsr_iterator_start 31025 15.8 0.057 0.059 0.068 0.071 dbcsr_make_index_exist 24197 15.8 0.061 0.063 0.065 0.067 pw_grid_sort 4 8.0 0.046 0.047 0.063 0.064 dbcsr_data_release 135334 15.9 0.052 0.056 0.060 0.064 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.060 0.063 cp_gemm 81 9.0 0.000 0.000 0.061 0.061 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.060 0.061 cp_fm_gemm 81 11.0 0.060 0.061 0.060 0.061 dbcsr_data_new 74970 15.5 0.043 0.046 0.055 0.060 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.058 0.058 dbcsr_add_wm_from_matrix 431 12.9 0.014 0.015 0.055 0.057 dbcsr_new_transposed 933 13.3 0.010 0.010 0.049 0.054 setup_buffer_matrices 4300 14.4 0.010 0.011 0.051 0.053 dbcsr_iterator_stop 31025 15.8 0.043 0.046 0.049 0.051 distribute_tasks 11 9.9 0.047 0.050 0.047 0.050 dbcsr_copy_into_existing 22 7.9 0.047 0.049 0.047 0.049 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.046 0.048 tree_to_linear_d 925 14.8 0.042 0.048 0.042 0.048 dbcsr_reserve_blocks 728 14.3 0.039 0.040 0.044 0.045 dbcsr_mm_csr_init 2150 15.4 0.031 0.032 0.042 0.045 dbcsr_fill_wm_from_matrix 431 13.9 0.039 0.041 0.040 0.042 setup_rec_index_2d 4300 14.4 0.040 0.042 0.040 0.042 dbcsr_set 4138 14.9 0.003 0.003 0.040 0.042 fft_wrap_pw1pw2_10 232 14.0 0.003 0.004 0.038 0.041 rs_pw_transfer_RS2PW_20 116 11.6 0.023 0.024 0.039 0.040 dbcsr_zero 4236 15.8 0.037 0.039 0.037 0.039 rs_pw_transfer_PW2RS_20 116 14.3 0.023 0.025 0.038 0.039 copy_fm_to_dbcsr_bc 176 12.2 0.017 0.020 0.033 0.036 dbcsr_col_vec_to_rep_row 1666 15.0 0.006 0.008 0.026 0.033 pw_scale 116 10.3 0.030 0.032 0.030 0.032 mp_isend_dv 8578 16.1 0.023 0.032 0.023 0.032 mp_sum_dv 6489 15.2 0.026 0.030 0.026 0.030 dbcsr_make_index_list 4300 14.4 0.027 0.029 0.027 0.029 arnoldi_init 116 13.4 0.001 0.002 0.024 0.027 merge_index 4695 15.8 0.025 0.027 0.025 0.027 dbcsr_make_dists_dense 1859 13.7 0.020 0.021 0.025 0.026 build_neighbor_lists_sab_all 11 7.9 0.023 0.026 0.023 0.026 mp_cart_create 158 13.2 0.015 0.025 0.015 0.025 dbcsr_redistribute 139 14.6 0.005 0.006 0.020 0.025 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.011 0.013 0.024 0.024 mp_sum_dm 438 4.9 0.018 0.023 0.018 0.023 copy_dbcsr_to_fm_bc 153 12.3 0.022 0.022 0.022 0.023 dbcsr_work_create 9287 14.6 0.015 0.016 0.021 0.022 md_output 10 3.0 0.000 0.000 0.007 0.021 md_write_output 11 3.9 0.005 0.018 0.006 0.021 dbcsr_work_destroy_all 9287 15.6 0.014 0.016 0.020 0.021 mp_bcast_b 1731 13.6 0.013 0.020 0.013 0.020 dbcsr_switch_data_area 13404 16.2 0.011 0.012 0.018 0.020 compute_max_radius 1 6.0 0.019 0.020 0.019 0.020 update_particle_set 20 4.0 0.000 0.000 0.014 0.019 build_neighbor_lists_sab_orb 11 7.9 0.018 0.019 0.018 0.019 multiply_cannon_metrocomm2 2150 14.4 0.007 0.007 0.018 0.019 sort_shells 4 9.0 0.017 0.017 0.017 0.017 cp_fm_create 225 11.7 0.016 0.017 0.016 0.017 multiply_cannon_metrocomm4 2150 14.4 0.006 0.006 0.015 0.016 mp_isend_iv 12856 16.0 0.013 0.016 0.013 0.016 mp_isendrecv_dv 2850 13.9 0.012 0.015 0.012 0.015 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.008 0.012 0.015 external_control 115 7.1 0.000 0.000 0.010 0.015 pw_grid_assign 4 8.0 0.013 0.014 0.014 0.014 mp_allocate_d 16408 17.3 0.012 0.014 0.012 0.014 dbcsr_reserve_all_blocks 640 14.1 0.001 0.002 0.013 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.014 0.013 0.014 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.014 0.014 parser_read_line 2733 4.0 0.001 0.001 0.013 0.014 qs_rho_rebuild 11 8.9 0.000 0.000 0.014 0.014 compute_evals 116 13.4 0.013 0.014 0.013 0.014 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.008 0.013 0.014 mp_sum_iv 262 11.4 0.012 0.013 0.012 0.013 parser_read_line_low 5 5.0 0.003 0.008 0.012 0.013 rs_pw_transfer_RS2PW_10 116 11.6 0.007 0.007 0.013 0.013 dbcsr_iterator_seek 31025 16.8 0.011 0.012 0.011 0.012 mp_irecv_iv 12856 16.0 0.007 0.012 0.007 0.012 mp_sum_b 3751 13.7 0.012 0.012 0.012 0.012 dbcsr_matrix_vector_mult_local 1666 15.0 0.008 0.009 0.011 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.009 0.012 build_neighbor_lists_sac_ppl 11 7.9 0.011 0.012 0.011 0.012 mp_bcast_dv 1666 16.0 0.006 0.011 0.006 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.010 0.011 dbcsr_scale_by_vector_anytype 205 11.2 0.009 0.010 0.010 0.010 create_fast_row_vec_access_d 1666 16.0 0.006 0.007 0.009 0.010 mp_deallocate_d 16408 17.3 0.009 0.010 0.009 0.010 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.009 0.009 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.009 0.009 fill_hash_tables 2150 16.4 0.009 0.009 0.009 0.009 mp_alltoall_i11v 1557 13.9 0.008 0.009 0.008 0.009 mp_bcast_i 105 3.0 0.005 0.009 0.005 0.009 dbcsr_cholesky_invert 11 12.9 0.003 0.003 0.008 0.009 mp_deallocate_i 22154 16.7 0.008 0.008 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 0.003 0.007 0.008 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.008 dbcsr_make_index_local_row 4300 14.4 0.006 0.008 0.006 0.008 dbcsr_mm_sched_finalize 2150 16.4 0.004 0.007 0.004 0.007 build_neighbor_lists_sap_ppnl 11 7.9 0.006 0.007 0.006 0.007 mp_allocate_i 22154 16.9 0.007 0.007 0.007 0.007 dbcsr_scale_anytype 1901 14.8 0.005 0.005 0.006 0.007 dbcsr_scale_d 222 13.5 0.000 0.000 0.006 0.007 cp_fm_triangular_multiply 11 10.8 0.006 0.007 0.006 0.007 dbcsr_make_dbcsr_index 11202 16.3 0.006 0.006 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 transpose_index_local 933 14.3 0.003 0.003 0.006 0.006 cp_fm_init_random 1 8.0 0.006 0.006 0.006 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.005 0.006 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.004 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.004 0.005 mp_irecv_dv 8836 16.1 0.004 0.005 0.004 0.005 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.005 mp_bcast_am 5 7.0 0.003 0.003 0.004 0.005 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.004 0.004 wfs_update 11 5.9 0.000 0.000 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 0.003 0.004 0.004 dbcsr_mm_sched_init 2150 16.4 0.003 0.003 0.003 0.004 mp_environ_l 1603 14.2 0.003 0.003 0.003 0.003 dbcsr_gershgorin_norm 46 11.0 0.000 0.000 0.003 0.003 mp_rank_compare 1171 15.6 0.003 0.003 0.003 0.003 write_trajectory 44 4.9 0.001 0.001 0.001 0.003 pw_grid_remap 4 8.0 0.001 0.002 0.003 0.003 mp_cart_sub 308 13.3 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_max_l 22 2.0 0.002 0.003 0.002 0.003 mp_bcast_av 536 1.0 0.001 0.001 0.003 0.003 dbcsr_get_local_rows 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 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 mp_comm_compare 1174 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_col_vec_from 116 13.4 0.000 0.001 0.002 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 write_particle_coordinates 11 5.9 0.001 0.002 0.001 0.002 mp_maxloc_dv 1073 1.0 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 write_restart 10 4.0 0.001 0.002 0.001 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 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_sum_im3 4 9.0 0.001 0.002 0.001 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 write_mo_set_to_restart 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 write_available_results 11 6.9 0.000 0.000 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 cp_fm_to_fm_matrix 21 7.9 0.001 0.001 0.001 0.001 mp_max_i 378 1.6 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 33 4.4 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 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_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 write_mo_free_results 11 7.9 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 0.000 0.001 0.000 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 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 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.000 0.001 0.000 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.000 0.001 0.000 0.001 restraint_control 11 3.9 0.000 0.000 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 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 coordinate_control 1 3.0 0.000 0.000 0.001 0.001 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.000 0.001 read_atoms_input 1 5.0 0.000 0.001 0.000 0.001 build_neighbor_lists 1 7.0 0.000 0.001 0.000 SIRIUS 6.0.0, git hash: 6ec392682d7ffda6090ee3124d6841adc6a5fd0d 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.001 0.000 0.001 update_subsys 1 6.0 0.000 0.000 0.000 0.001 pw_create 373 12.8 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 section_coord_val_set 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 init_cube_info 4 6.0 0.000 0.000 0.000 0.000 mp_sync 4 7.0 0.000 0.000 0.000 0.000 rot_ana 1 3.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 fix_atom_control 11 3.9 0.000 0.000 0.000 0.000 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 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 fft3d_s 1 2.0 0.000 0.000 0.000 0.000 mp_sum_i 12 4.6 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 qs_scf_ensure_mos 11 5.9 0.000 0.000 0.000 0.000 init_interaction_radii 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 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 cp_fm_scale 10 9.0 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 qs_scf_post_ps_implicit 11 8.9 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 init_qs_kind_set 1 3.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 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 mp_sum_lm3 1 3.0 0.000 0.000 0.000 0.000 mp_sum_lv 28 3.7 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 topology_connectivity_pack_2 1 4.0 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- 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: -550.50556087855819 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.013 84.579 84.579 qs_mol_dyn_low 1 2.0 0.003 0.003 84.329 84.330 qs_forces 11 3.9 0.001 0.001 84.301 84.301 qs_energies 11 4.9 0.001 0.001 75.906 75.906 scf_env_do_scf 11 5.9 0.001 0.001 67.742 67.742 scf_env_do_scf_inner_loop 105 6.5 0.007 0.010 62.969 62.970 velocity_verlet 10 3.0 0.001 0.001 51.040 51.049 qs_rho_update_rho 116 7.6 0.001 0.001 35.013 35.016 calculate_rho_elec 116 8.6 29.657 30.009 35.012 35.015 rebuild_ks_matrix 116 8.3 0.001 0.001 32.418 32.418 qs_ks_build_kohn_sham_matrix 116 9.3 0.015 0.016 32.417 32.418 qs_ks_update_qs_env 116 7.6 0.001 0.001 28.776 28.777 sum_up_and_integrate 116 10.3 0.108 0.109 26.031 26.331 integrate_v_rspace 116 11.3 22.730 23.030 25.923 26.224 pw_transfer 1403 11.6 0.087 0.090 7.583 7.596 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 7.385 7.402 dbcsr_multiply_generic 2150 12.4 0.088 0.090 6.507 6.804 fft_wrap_pw1pw2_140 475 13.2 0.359 0.363 6.578 6.603 density_rs2pw 116 9.6 0.006 0.007 5.258 5.618 qs_scf_new_mos 105 7.5 0.001 0.001 5.572 5.576 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.572 5.576 fft3d_ps 1171 14.6 3.501 3.514 5.541 5.544 ot_scf_mini 105 9.5 0.005 0.006 5.014 5.015 init_scf_loop 11 6.9 0.000 0.000 4.747 4.748 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 4.475 4.494 init_scf_run 11 5.9 0.000 0.000 4.004 4.004 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.004 4.004 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.995 3.995 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.894 3.894 wfi_extrapolate 11 7.9 0.001 0.001 3.592 3.592 potential_pw2rs 116 12.3 0.020 0.020 3.146 3.147 ot_mini 105 10.5 0.001 0.001 2.886 2.886 rs_pw_transfer 950 11.9 0.011 0.011 2.512 2.853 make_m2s 4300 13.4 0.049 0.049 2.696 2.706 multiply_cannon 2150 13.4 0.191 0.192 2.584 2.585 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 2.205 2.221 multiply_cannon_multrec 4300 14.4 2.076 2.083 2.085 2.092 make_images 4300 14.4 0.434 0.436 1.951 1.954 qs_vxc_create 116 10.3 0.002 0.002 1.873 1.884 xc_vxc_pw_create 116 11.3 0.364 0.366 1.871 1.882 build_core_ppl_forces 11 5.9 1.814 1.824 1.814 1.824 qs_ot_get_derivative 105 11.5 0.001 0.001 1.794 1.796 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.655 1.700 mp_waitall_1 61150 16.7 1.330 1.675 1.330 1.675 mp_alltoall_z22v 1171 16.6 1.652 1.663 1.652 1.663 rs_pw_transfer_RS2PW_140 127 11.5 0.655 0.666 1.284 1.636 prepare_preconditioner 11 7.9 0.000 0.000 1.542 1.547 make_preconditioner 11 8.9 0.000 0.000 1.542 1.547 xc_rho_set_and_dset_create 116 12.3 0.003 0.003 1.462 1.472 build_overlap_matrix 22 6.9 1.328 1.350 1.367 1.388 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.337 1.386 build_kinetic_matrix 22 6.9 1.327 1.341 1.368 1.382 xc_functional_eval 116 13.3 1.352 1.364 1.352 1.364 qs_create_task_list 11 7.9 0.000 0.000 1.292 1.325 generate_qs_task_list 11 8.9 1.187 1.218 1.292 1.325 pw_poisson_solve 116 10.3 1.112 1.120 1.268 1.268 ot_diis_step 105 11.5 0.004 0.004 1.087 1.087 x_to_yz 580 16.1 0.191 0.194 1.076 1.077 yz_to_x 591 15.1 0.182 0.184 0.948 0.959 build_core_ppl 11 7.9 0.937 0.939 0.937 0.939 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.916 0.917 apply_single 116 13.6 0.000 0.000 0.915 0.916 qs_ot_get_p 116 10.4 0.001 0.001 0.885 0.889 pw_gather_p 591 14.1 0.845 0.855 0.845 0.855 rs_pw_transfer_PW2RS_140 127 13.9 0.550 0.558 0.813 0.814 make_images_data 4300 15.4 0.040 0.040 0.767 0.772 build_core_ppnl_forces 11 5.9 0.743 0.751 0.743 0.751 hybrid_alltoall_any 4453 16.3 0.362 0.363 0.741 0.745 mp_sum_l 10230 13.5 0.395 0.704 0.395 0.704 dbcsr_complete_redistribute 329 12.2 0.283 0.283 0.664 0.698 dbcsr_make_dense_low 7309 15.5 0.037 0.038 0.643 0.648 calculate_dm_sparse 116 9.5 0.001 0.001 0.637 0.642 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.634 0.635 fft_wrap_pw1pw2_50 232 14.0 0.039 0.040 0.621 0.628 dbcsr_make_images_dense 3718 14.7 0.024 0.024 0.596 0.601 make_dense_data 7309 16.5 0.497 0.514 0.587 0.593 pw_scatter_p 580 15.2 0.576 0.578 0.576 0.578 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.542 0.543 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.507 0.522 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.476 0.478 cp_fm_cholesky_invert 11 10.9 0.471 0.471 0.471 0.471 qs_ot_p2m_diag 50 11.0 0.045 0.046 0.438 0.439 pw_copy 928 12.7 0.425 0.429 0.425 0.429 dbcsr_finalize 5303 13.6 0.043 0.043 0.415 0.424 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.363 0.411 dbcsr_trace_a_b_d 1166 11.9 0.372 0.379 0.407 0.407 dbcsr_special_finalize 6450 15.4 0.014 0.014 0.387 0.388 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.373 0.374 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.359 0.374 calculate_rho_core 11 7.9 0.067 0.068 0.338 0.351 dbcsr_merge_all 4695 14.8 0.105 0.107 0.333 0.343 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.328 0.332 cp_fm_upper_to_full 22 12.4 0.257 0.307 0.257 0.307 build_core_ppnl 11 7.9 0.292 0.297 0.292 0.297 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.293 0.293 dbcsr_merge_single_wm 836 14.5 0.020 0.020 0.284 0.285 dbcsr_create_new 30356 14.9 0.159 0.163 0.279 0.283 cp_fm_syevd 50 13.0 0.000 0.000 0.260 0.260 cp_fm_syevd_base 50 14.0 0.259 0.260 0.259 0.260 cp_fm_cholesky_decompose 22 10.9 0.244 0.258 0.244 0.258 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.251 0.252 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.198 0.252 calculate_ptrace_kp 232 9.3 0.001 0.001 0.251 0.252 qs_init_subsys 1 2.0 0.001 0.001 0.207 0.207 qs_env_setup 1 3.0 0.000 0.000 0.204 0.205 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.204 0.205 pw_env_rebuild 1 5.0 0.000 0.000 0.204 0.205 dbcsr_sort_data 836 15.5 0.200 0.201 0.200 0.201 dbcsr_copy 1998 11.9 0.070 0.071 0.201 0.201 mp_sum_d 4054 12.0 0.185 0.191 0.185 0.191 rs_pw_transfer_RS2PW_50 116 11.6 0.131 0.132 0.174 0.185 pw_grid_setup 4 6.0 0.000 0.000 0.182 0.182 pw_grid_setup_internal 4 7.0 0.002 0.002 0.182 0.182 make_images_pack 4300 15.4 0.167 0.169 0.176 0.178 mp_alltoall_d11v 1863 14.0 0.169 0.173 0.169 0.173 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.171 0.171 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.102 0.105 0.162 0.165 pw_axpy 580 10.6 0.156 0.158 0.156 0.158 dbcsr_make_undense 1732 13.9 0.120 0.121 0.155 0.156 dbcsr_make_dense 1732 13.9 0.008 0.008 0.150 0.151 make_basis_sm 11 9.8 0.000 0.000 0.148 0.148 pw_grid_sort 4 8.0 0.110 0.111 0.146 0.146 fft_wrap_pw1pw2_20 232 14.0 0.011 0.012 0.142 0.144 rs_pw_transfer_PW2RS_50 116 14.3 0.106 0.107 0.138 0.138 ot_scf_init 11 7.9 0.001 0.001 0.132 0.137 dbcsr_sort_indices 12734 16.5 0.133 0.134 0.133 0.134 pw_zero 116 10.6 0.132 0.133 0.132 0.133 reorthogonalize_vectors 10 9.0 0.000 0.000 0.133 0.133 arnoldi_extremal 116 11.4 0.001 0.001 0.132 0.132 arnoldi_normal_ev 116 12.4 0.002 0.002 0.130 0.130 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.129 0.130 calculate_w_matrix_ot 11 6.9 0.001 0.001 0.129 0.130 dbcsr_add_d 1679 12.8 0.002 0.002 0.126 0.129 dbcsr_add_anytype 1679 13.8 0.050 0.052 0.124 0.127 mp_alltoall_i22 621 13.8 0.074 0.123 0.074 0.123 dbcsr_data_copy_aa2 1313 15.0 0.115 0.117 0.115 0.117 dbcsr_copy_into_existing 22 7.9 0.114 0.116 0.115 0.116 dbcsr_desymmetrize_deep 153 12.3 0.037 0.037 0.107 0.109 dbcsr_iterator_stop 32884 15.9 0.075 0.102 0.081 0.109 distribute_tasks 11 9.9 0.105 0.107 0.105 0.107 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.103 0.104 integrate_v_core_rspace 11 7.9 0.032 0.033 0.102 0.103 tree_to_linear_d 925 14.8 0.082 0.094 0.082 0.094 dbcsr_make_index_exist 30356 15.9 0.088 0.088 0.093 0.093 dbcsr_make_untransposed_blocks 2581 13.3 0.080 0.084 0.089 0.092 rs_grid_zero 475 9.6 0.089 0.091 0.089 0.091 quick_finalize 5906 16.6 0.041 0.041 0.088 0.090 calculate_first_density_matrix 1 7.0 0.000 0.000 0.090 0.090 build_subspace 116 13.4 0.006 0.006 0.088 0.088 dbcsr_iterator_start 32884 15.9 0.074 0.075 0.086 0.087 make_images_sizes 4300 15.4 0.004 0.004 0.083 0.086 dbcsr_reserve_blocks 728 14.3 0.075 0.075 0.083 0.084 dbcsr_destroy 29353 14.1 0.041 0.042 0.081 0.082 mp_alltoall_i44 4300 16.4 0.079 0.082 0.079 0.082 setup_buffer_matrices 4300 14.4 0.013 0.013 0.077 0.078 dbcsr_matrix_vector_mult 1666 14.0 0.010 0.010 0.074 0.074 dbcsr_data_release 165792 16.1 0.062 0.063 0.072 0.073 mp_allgather_i34 2150 14.4 0.065 0.072 0.065 0.072 dbcsr_data_new 96387 15.6 0.053 0.054 0.066 0.067 calculate_ecore_overlap 22 5.9 0.001 0.001 0.054 0.065 pw_scale 116 10.3 0.063 0.064 0.063 0.064 dbcsr_add_wm_from_matrix 431 12.9 0.024 0.026 0.062 0.063 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.063 0.063 setup_rec_index_2d 4300 14.4 0.062 0.062 0.062 0.062 dbcsr_make_index_list 6450 14.4 0.053 0.056 0.053 0.056 cp_gemm 81 9.0 0.000 0.000 0.055 0.055 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.054 0.055 cp_fm_gemm 81 11.0 0.054 0.055 0.054 0.055 dbcsr_new_transposed 933 13.3 0.013 0.013 0.052 0.053 copy_fm_to_dbcsr_bc 176 12.2 0.022 0.022 0.049 0.050 build_neighbor_lists_sab_all 11 7.9 0.048 0.049 0.048 0.049 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.047 0.048 dbcsr_set 4138 14.9 0.003 0.003 0.044 0.046 dbcsr_mm_csr_init 2150 15.4 0.032 0.033 0.044 0.045 dbcsr_zero 4236 15.8 0.041 0.043 0.041 0.043 rs_pw_transfer_RS2PW_20 116 11.6 0.028 0.029 0.037 0.037 sort_shells 4 9.0 0.036 0.036 0.036 0.036 fft_wrap_pw1pw2_10 232 14.0 0.004 0.004 0.034 0.035 dbcsr_fill_wm_from_matrix 431 13.9 0.033 0.034 0.035 0.035 dbcsr_work_destroy_all 11437 15.7 0.023 0.024 0.035 0.035 dbcsr_work_create 11437 14.8 0.024 0.024 0.034 0.035 build_neighbor_lists_sab_orb 11 7.9 0.034 0.034 0.034 0.034 rs_pw_transfer_PW2RS_20 116 14.3 0.025 0.026 0.034 0.034 copy_dbcsr_to_fm_bc 153 12.3 0.032 0.033 0.033 0.033 cp_fm_create 225 11.7 0.032 0.033 0.032 0.033 pw_grid_assign 4 8.0 0.029 0.029 0.029 0.030 dbcsr_make_dists_dense 1859 13.7 0.023 0.024 0.028 0.029 merge_index 4695 15.8 0.024 0.027 0.024 0.027 dbcsr_reserve_all_blocks 640 14.1 0.002 0.002 0.025 0.026 create_qs_kind_set 1 2.0 0.000 0.000 0.024 0.024 read_qs_kind 2 3.0 0.011 0.012 0.024 0.024 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.024 0.024 qs_rho_rebuild 11 8.9 0.000 0.000 0.024 0.024 dbcsr_col_vec_to_rep_row 1666 15.0 0.008 0.008 0.022 0.022 md_write_output 11 3.9 0.009 0.018 0.012 0.022 md_output 10 3.0 0.000 0.000 0.012 0.022 mp_bcast_b 1731 13.6 0.011 0.022 0.011 0.022 mp_sum_dm 438 4.9 0.012 0.021 0.012 0.021 external_control 115 7.1 0.000 0.000 0.011 0.021 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 dbcsr_switch_data_area 16577 16.4 0.012 0.012 0.020 0.020 update_particle_set 20 4.0 0.000 0.000 0.010 0.019 multiply_cannon_metrocomm1 4300 14.4 0.007 0.008 0.017 0.019 dbcsr_scale_by_vector_anytype 205 11.2 0.017 0.018 0.018 0.018 dbcsr_redistribute 139 14.6 0.008 0.008 0.018 0.018 mp_irecv_iv 11758 16.2 0.016 0.016 0.016 0.016 arnoldi_init 116 13.4 0.002 0.002 0.015 0.015 mp_sum_dv 6489 15.2 0.014 0.015 0.014 0.015 mp_allocate_d 22825 17.3 0.014 0.014 0.014 0.014 cp_fm_init_random 1 8.0 0.013 0.014 0.013 0.014 compute_evals 116 13.4 0.013 0.013 0.013 0.013 parser_read_line 2733 4.0 0.000 0.001 0.013 0.013 multiply_cannon_metrocomm2 2150 14.4 0.007 0.007 0.013 0.013 dbcsr_iterator_seek 32884 16.9 0.012 0.013 0.012 0.013 dbcsr_cholesky_invert 11 12.9 0.004 0.005 0.013 0.013 parser_read_line_low 5 5.0 0.005 0.008 0.012 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 dbcsr_matrix_vector_mult_local 1666 15.0 0.009 0.009 0.012 0.013 mp_cart_create 158 13.2 0.008 0.013 0.008 0.013 mp_deallocate_d 22825 17.2 0.012 0.012 0.012 0.012 broadcast_input_information 5 6.0 0.000 0.000 0.007 0.011 build_neighbor_lists_sac_ppl 11 7.9 0.010 0.011 0.010 0.011 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.011 0.011 rs_pw_transfer_RS2PW_10 116 11.6 0.008 0.008 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.004 0.004 0.011 0.011 mp_isend_iv 11758 16.2 0.010 0.010 0.010 0.010 rs_pw_transfer_PW2RS_10 116 14.3 0.007 0.007 0.010 0.010 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.010 0.010 mp_deallocate_i 33173 16.7 0.010 0.010 0.010 0.010 fill_hash_tables 2150 16.4 0.009 0.010 0.009 0.010 create_fast_row_vec_access_d 1666 16.0 0.007 0.007 0.010 0.010 dbcsr_mm_multrec_finalize 2150 15.4 0.008 0.008 0.009 0.009 mp_allocate_i 33173 16.9 0.009 0.009 0.009 0.009 create_fast_col_vec_access_d 1666 16.0 0.006 0.006 0.009 0.009 mp_bcast_i 105 3.0 0.004 0.009 0.004 0.009 mp_alltoall_i11v 1557 13.9 0.008 0.009 0.008 0.009 transpose_index_local 933 14.3 0.003 0.003 0.008 0.008 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_make_index_local_row 6450 14.4 0.008 0.008 0.008 0.008 mp_isendrecv_dv 950 13.9 0.007 0.008 0.007 0.008 dbcsr_make_dbcsr_index 13352 16.4 0.007 0.008 0.007 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.007 0.007 0.007 0.007 Gram_Schmidt_ortho_d 1550 14.0 0.003 0.003 0.007 0.007 make_full_kinetic 11 9.9 0.000 0.000 0.007 0.007 mp_isend_dv 3202 15.9 0.007 0.007 0.007 0.007 mp_sum_b 3751 13.7 0.006 0.007 0.006 0.007 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.006 0.006 mp_sum_iv 262 11.4 0.004 0.005 0.004 0.005 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.004 0.005 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 dbcsr_index_prune_deleted 5577 15.7 0.005 0.005 0.005 0.005 pw_grid_remap 4 8.0 0.003 0.003 0.004 0.005 DGKS_ortho_d 1550 14.0 0.002 0.002 0.005 0.005 wfs_update 11 5.9 0.000 0.000 0.005 0.005 mp_environ_l 1603 14.2 0.004 0.004 0.004 0.004 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 get_fft_scratch 1172 15.6 0.003 0.004 0.003 0.004 mp_rank_compare 1171 15.6 0.003 0.004 0.003 0.004 write_trajectory 44 4.9 0.001 0.001 0.002 0.003 mp_max_l 22 2.0 0.002 0.003 0.002 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 mp_bcast_am 5 7.0 0.002 0.003 0.003 0.003 mp_comm_compare 1174 15.6 0.003 0.003 0.003 0.003 mp_environ_c 1171 15.6 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_irecv_dv 3202 15.9 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.002 0.003 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.003 pw_pool_give_back_pw 2795 12.0 0.002 0.002 0.002 0.002 cp_fm_to_fm_matrix 21 7.9 0.002 0.002 0.002 0.002 write_particle_coordinates 11 5.9 0.001 0.002 0.001 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 mp_cart_sub 308 13.3 0.002 0.002 0.002 0.002 mp_bcast_av 537 1.0 0.001 0.001 0.002 0.002 build_neighbor_lists_sab_core 11 7.9 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.002 0.002 write_restart 10 4.0 0.001 0.002 0.001 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 dbcsr_mm_sched_finalize 2150 16.4 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.002 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 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 mp_maxloc_dv 1075 1.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 mp_comm_dup 8 6.5 0.001 0.001 0.001 0.001 write_available_results 11 6.9 0.000 0.000 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 mp_bcast_iv 29 4.6 0.001 0.001 0.001 0.001 rs_grid_create_descriptor 4 6.0 0.000 0.000 0.001 0.001 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.001 0.001 mp_sync 4 7.0 0.001 0.001 0.001 0.001 mp_comm_free 474 12.9 0.001 0.001 0.001 0.001 scf_c_write_parameters 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 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 8.0 0.001 0.001 0.001 0.001 multiply_cannon_metrocomm3 4300 14.4 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 0.000 0.000 0.001 0.001 write_qs_control 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 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 restraint_control 11 3.9 0.000 0.000 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 fft3d_s 1 2.0 0.000 0.000 0.000 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 mp_max_i 374 1.6 0.001 0.001 0.001 0.001 mp_bcast_im 117 14.3 0.000 0.001 0.000 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 update_subsys 1 6.0 0.000 0.000 0.000 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.000 0.001 0.000 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.000 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 section_coord_val_set 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 coordinate_control 1 3.0 0.000 0.000 0.000 0.000 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.000 0.000 qs_efield_local_operator 116 10.3 0.000 0.000 0.000 0.000 read_atoms_input 1 5.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 init_cube_info 4 6.0 0.000 0.000 0.000 0.000 cp_fm_release 230 11.4 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 fix_atom_control 11 3.9 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 topology_connectivity_pack 1 3.0 0.000 0.000 0.000 0.000 SIRIUS 6.0.0, git hash: 6ec392682d7ffda6090ee3124d6841adc6a5fd0d mp_sum_i 12 4.6 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 mp_sum_im 5 6.8 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 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_charges 11 6.9 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 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 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 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 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 setup_velocities 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 mp_max_rv 1 3.0 0.000 0.000 0.000 0.000 mp_sum_lm3 1 3.0 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 qs_scf_post_transport 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_cphi_and_sphi 2 6.0 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.psmp -i H2O-32.inp -o H2O-32-psmp-1x8.out Final total energy: -550.50556087855637 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.021 95.820 95.820 qs_mol_dyn_low 1 2.0 0.003 0.003 95.375 95.375 qs_forces 11 3.9 0.001 0.001 95.347 95.347 qs_energies 11 4.9 0.001 0.001 82.146 82.146 scf_env_do_scf 11 5.9 0.001 0.001 70.206 70.206 scf_env_do_scf_inner_loop 105 6.5 0.011 0.011 64.340 64.340 velocity_verlet 10 3.0 0.001 0.001 60.127 60.127 qs_rho_update_rho 116 7.6 0.001 0.001 34.686 34.686 calculate_rho_elec 116 8.6 30.982 30.982 34.685 34.685 rebuild_ks_matrix 116 8.3 0.001 0.001 33.815 33.815 qs_ks_build_kohn_sham_matrix 116 9.3 0.016 0.016 33.815 33.815 qs_ks_update_qs_env 116 7.6 0.001 0.001 30.141 30.141 sum_up_and_integrate 116 10.3 0.213 0.213 26.423 26.423 integrate_v_rspace 116 11.3 23.878 23.878 26.209 26.209 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.044 9.044 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.685 7.685 pw_transfer 1403 11.6 0.100 0.100 6.378 6.378 dbcsr_multiply_generic 2150 12.4 0.092 0.092 6.285 6.285 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.157 6.157 qs_scf_new_mos 105 7.5 0.001 0.001 5.976 5.976 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.975 5.975 init_scf_loop 11 6.9 0.000 0.000 5.824 5.824 fft_wrap_pw1pw2_140 475 13.2 0.192 0.192 5.526 5.526 ot_scf_mini 105 9.5 0.006 0.006 5.386 5.386 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.591 4.591 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.155 4.155 fft3d_s 1172 14.6 4.045 4.045 4.049 4.049 init_scf_run 11 5.9 0.000 0.000 4.023 4.023 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.022 4.022 density_rs2pw 116 9.6 0.006 0.006 3.657 3.657 wfi_extrapolate 11 7.9 0.001 0.001 3.600 3.600 build_core_ppl_forces 11 5.9 3.423 3.423 3.423 3.423 ot_mini 105 10.5 0.001 0.001 3.259 3.259 build_overlap_matrix 22 6.9 3.139 3.139 3.220 3.220 build_kinetic_matrix 22 6.9 3.110 3.110 3.193 3.193 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.899 2.899 multiply_cannon 2150 13.4 0.196 0.196 2.644 2.644 qs_create_task_list 11 7.9 0.000 0.000 2.550 2.550 generate_qs_task_list 11 8.9 2.323 2.323 2.550 2.550 make_m2s 4300 13.4 0.044 0.044 2.516 2.516 prepare_preconditioner 11 7.9 0.000 0.000 2.483 2.483 make_preconditioner 11 8.9 0.000 0.000 2.483 2.483 qs_vxc_create 116 10.3 0.002 0.002 2.452 2.452 xc_vxc_pw_create 116 11.3 0.718 0.718 2.450 2.450 pw_poisson_solve 116 10.3 2.185 2.185 2.331 2.331 potential_pw2rs 116 12.3 0.037 0.037 2.268 2.268 multiply_cannon_multrec 2150 14.4 2.215 2.215 2.226 2.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.190 2.190 qs_ot_get_derivative 105 11.5 0.001 0.001 1.930 1.930 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.731 1.731 build_core_ppl 11 7.9 1.704 1.704 1.704 1.704 make_images 4300 14.4 0.529 0.529 1.590 1.590 xc_functional_eval 116 13.3 1.516 1.516 1.516 1.516 ot_diis_step 105 11.5 0.004 0.004 1.327 1.327 pw_scatter_s 580 15.2 1.127 1.127 1.127 1.127 build_core_ppnl_forces 11 5.9 1.115 1.115 1.115 1.115 dbcsr_complete_redistribute 329 12.2 0.542 0.542 1.103 1.103 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 1.022 1.022 apply_single 116 13.6 0.000 0.000 1.022 1.022 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.910 0.910 dbcsr_make_dense_low 5450 15.5 0.044 0.044 0.909 0.909 qs_ot_get_p 116 10.4 0.001 0.001 0.874 0.874 make_dense_data 5450 16.5 0.751 0.751 0.852 0.852 dbcsr_make_images_dense 3718 14.7 0.017 0.017 0.765 0.765 pw_gather_s 591 14.1 0.749 0.749 0.749 0.749 dbcsr_trace_a_b_d 1166 11.9 0.730 0.730 0.733 0.733 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.687 0.687 calculate_dm_sparse 116 9.5 0.001 0.001 0.684 0.684 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 0.664 0.664 pw_copy 928 12.7 0.647 0.647 0.647 0.647 dbcsr_finalize 5303 13.6 0.066 0.066 0.647 0.647 hybrid_alltoall_any 4453 16.3 0.465 0.465 0.585 0.585 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.584 0.584 cp_fm_cholesky_decompose 22 10.9 0.575 0.575 0.575 0.575 cp_fm_cholesky_invert 11 10.9 0.568 0.568 0.568 0.568 build_core_ppnl 11 7.9 0.553 0.553 0.553 0.553 rs_pw_transfer 950 11.9 0.009 0.009 0.553 0.553 make_images_data 4300 15.4 0.036 0.036 0.550 0.550 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.541 0.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.525 0.525 dbcsr_merge_all 4695 14.8 0.159 0.159 0.512 0.512 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.480 0.480 calculate_ptrace_kp 232 9.3 0.001 0.001 0.479 0.479 fft_wrap_pw1pw2_50 232 14.0 0.021 0.021 0.457 0.457 dbcsr_copy 1998 11.9 0.082 0.082 0.442 0.442 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.435 0.435 qs_ot_p2m_diag 50 11.0 0.089 0.089 0.416 0.416 qs_init_subsys 1 2.0 0.001 0.001 0.399 0.399 qs_env_setup 1 3.0 0.000 0.000 0.396 0.396 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.396 0.396 pw_env_rebuild 1 5.0 0.000 0.000 0.396 0.396 pw_grid_setup 4 6.0 0.000 0.000 0.375 0.375 pw_grid_setup_internal 4 7.0 0.005 0.005 0.375 0.375 cp_fm_upper_to_full 22 12.4 0.360 0.360 0.360 0.360 dbcsr_copy_into_existing 22 7.9 0.340 0.340 0.340 0.340 mp_alltoall_d11v 1863 14.0 0.329 0.329 0.329 0.329 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.209 0.209 0.325 0.325 pw_grid_sort 4 8.0 0.255 0.255 0.322 0.322 calculate_rho_core 11 7.9 0.128 0.128 0.303 0.303 dbcsr_create_new 24197 14.8 0.170 0.170 0.292 0.292 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.284 0.284 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.284 0.284 pw_zero 116 10.6 0.257 0.257 0.257 0.257 dbcsr_sort_indices 10595 16.4 0.255 0.255 0.255 0.255 dbcsr_special_finalize 4300 15.4 0.008 0.008 0.252 0.252 dbcsr_make_undense 1732 13.9 0.196 0.196 0.250 0.250 quick_finalize 4592 16.4 0.049 0.049 0.248 0.248 dbcsr_make_dense 1732 13.9 0.007 0.007 0.237 0.237 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.230 0.230 distribute_tasks 11 9.9 0.227 0.227 0.227 0.227 rs_pw_transfer_RS2PW_140 127 11.5 0.222 0.222 0.222 0.222 rs_pw_transfer_PW2RS_140 127 13.9 0.217 0.217 0.217 0.217 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.214 0.214 dbcsr_desymmetrize_deep 153 12.3 0.071 0.071 0.198 0.198 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.194 0.194 dbcsr_add_d 1679 12.8 0.002 0.002 0.190 0.190 dbcsr_add_anytype 1679 13.8 0.059 0.059 0.188 0.188 cp_fm_syevd 50 13.0 0.000 0.000 0.181 0.181 cp_fm_syevd_base 50 14.0 0.180 0.180 0.180 0.180 dbcsr_data_copy_aa2 1313 15.0 0.176 0.176 0.176 0.176 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.173 0.173 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.173 0.173 make_basis_sm 11 9.8 0.000 0.000 0.170 0.170 pw_axpy 580 10.6 0.163 0.163 0.163 0.163 dbcsr_reserve_blocks 728 14.3 0.144 0.144 0.160 0.160 reorthogonalize_vectors 10 9.0 0.000 0.000 0.154 0.154 tree_to_linear_d 925 14.8 0.147 0.147 0.147 0.147 dbcsr_iterator_start 31025 15.8 0.133 0.133 0.146 0.146 arnoldi_extremal 116 11.4 0.001 0.001 0.140 0.140 arnoldi_normal_ev 116 12.4 0.002 0.002 0.139 0.139 make_images_pack 4300 15.4 0.122 0.122 0.136 0.136 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.131 0.131 pw_scale 116 10.3 0.131 0.131 0.131 0.131 ot_scf_init 11 7.9 0.001 0.001 0.119 0.119 dbcsr_make_untransposed_blocks 2581 13.3 0.095 0.095 0.108 0.108 dbcsr_make_index_exist 24197 15.8 0.096 0.096 0.100 0.100 build_neighbor_lists_sab_all 11 7.9 0.098 0.098 0.098 0.098 build_subspace 116 13.4 0.006 0.006 0.094 0.094 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.011 0.087 0.087 calculate_first_density_matrix 1 7.0 0.000 0.000 0.086 0.086 dbcsr_data_release 163504 15.9 0.074 0.074 0.083 0.083 integrate_v_core_rspace 11 7.9 0.062 0.062 0.081 0.081 dbcsr_iterator_stop 31025 15.8 0.074 0.074 0.081 0.081 dbcsr_destroy 23194 14.0 0.035 0.035 0.076 0.076 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.075 0.075 dbcsr_add_wm_from_matrix 431 12.9 0.039 0.039 0.074 0.074 copy_fm_to_dbcsr_bc 176 12.2 0.025 0.025 0.074 0.074 setup_rec_index_2d 4300 14.4 0.073 0.073 0.073 0.073 dbcsr_data_new 103140 15.3 0.062 0.062 0.072 0.072 setup_buffer_matrices 4300 14.4 0.012 0.012 0.067 0.067 sort_shells 4 9.0 0.067 0.067 0.067 0.067 build_neighbor_lists_sab_orb 11 7.9 0.067 0.067 0.067 0.067 dbcsr_new_transposed 933 13.3 0.016 0.016 0.066 0.066 cp_gemm 81 9.0 0.000 0.000 0.065 0.065 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.065 0.065 cp_fm_gemm 81 11.0 0.065 0.065 0.065 0.065 cp_fm_create 225 11.7 0.065 0.065 0.065 0.065 dbcsr_make_index_list 4300 14.4 0.064 0.064 0.064 0.064 dbcsr_work_destroy_all 9287 15.6 0.038 0.038 0.059 0.059 dbcsr_work_create 9287 14.6 0.040 0.040 0.057 0.057 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.055 0.055 dbcsr_set 4138 14.9 0.003 0.003 0.053 0.053 dbcsr_mm_csr_init 2150 15.4 0.037 0.037 0.052 0.052 copy_dbcsr_to_fm_bc 153 12.3 0.051 0.051 0.052 0.052 rs_grid_zero 475 9.6 0.051 0.051 0.051 0.051 dbcsr_zero 4236 15.8 0.051 0.051 0.051 0.051 pw_grid_assign 4 8.0 0.048 0.048 0.048 0.048 dbcsr_reserve_all_blocks 640 14.1 0.003 0.003 0.046 0.046 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.045 0.045 qs_rho_rebuild 11 8.9 0.000 0.000 0.045 0.045 rs_pw_transfer_RS2PW_50 116 11.6 0.044 0.044 0.044 0.044 rs_pw_transfer_PW2RS_50 116 14.3 0.040 0.040 0.040 0.040 dbcsr_scale_by_vector_anytype 205 11.2 0.036 0.036 0.037 0.037 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.033 0.033 dbcsr_make_dists_dense 1859 13.7 0.027 0.027 0.032 0.032 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.030 0.030 mp_irecv_iv 8556 16.4 0.029 0.029 0.029 0.029 merge_index 4695 15.8 0.024 0.024 0.024 0.024 dbcsr_redistribute 139 14.6 0.014 0.014 0.022 0.022 make_images_sizes 4300 15.4 0.004 0.004 0.022 0.022 md_output 10 3.0 0.000 0.000 0.021 0.021 md_write_output 11 3.9 0.017 0.017 0.021 0.021 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.020 0.020 compute_max_radius 1 6.0 0.020 0.020 0.020 0.020 create_qs_kind_set 1 2.0 0.000 0.000 0.020 0.020 read_qs_kind 2 3.0 0.011 0.011 0.020 0.020 dbcsr_matrix_vector_mult_local 1666 15.0 0.013 0.013 0.019 0.019 mp_alltoall_i44 4300 16.4 0.018 0.018 0.018 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.017 0.017 0.017 0.017 dbcsr_switch_data_area 13404 16.2 0.010 0.010 0.017 0.017 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.015 0.015 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.014 0.014 arnoldi_init 116 13.4 0.002 0.002 0.014 0.014 mp_waitall_1 51600 16.9 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 dbcsr_iterator_seek 31025 16.8 0.013 0.013 0.013 0.013 fill_hash_tables 2150 16.4 0.013 0.013 0.013 0.013 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 compute_evals 116 13.4 0.013 0.013 0.013 0.013 cp_dbcsr_cholesky_decompose 11 12.9 0.003 0.003 0.012 0.012 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.012 0.012 dbcsr_scale_d 222 13.5 0.000 0.000 0.012 0.012 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.012 0.012 dbcsr_mm_multrec_finalize 2150 15.4 0.010 0.010 0.012 0.012 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 create_fast_col_vec_access_d 1666 16.0 0.008 0.008 0.010 0.010 mp_allocate_d 16386 17.3 0.010 0.010 0.010 0.010 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.010 0.010 mp_deallocate_d 16386 17.3 0.009 0.009 0.009 0.009 parser_read_line 2733 4.0 0.001 0.001 0.009 0.009 rs_pw_transfer_RS2PW_20 116 11.6 0.009 0.009 0.009 0.009 parser_read_line_low 5 5.0 0.009 0.009 0.009 0.009 wfs_update 11 5.9 0.000 0.000 0.009 0.009 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.009 0.009 0.009 0.009 mp_deallocate_i 24024 16.6 0.008 0.008 0.008 0.008 dbcsr_hadamard_product 98 13.0 0.007 0.007 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 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.007 0.007 0.007 0.007 mp_isend_iv 8556 16.4 0.007 0.007 0.007 0.007 mp_sum_l 10222 13.5 0.007 0.007 0.007 0.007 mp_alltoall_i11v 1557 13.9 0.006 0.006 0.006 0.006 dbcsr_get_data_size_used 4987 14.8 0.006 0.006 0.006 0.006 mp_allocate_i 24024 16.8 0.006 0.006 0.006 0.006 mp_allgather_i34 2150 14.4 0.005 0.005 0.005 0.005 cp_fm_to_fm_matrix 21 7.9 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.005 0.005 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 mp_sum_d 3589 12.1 0.004 0.004 0.004 0.004 mp_alltoall_i22 621 13.8 0.004 0.004 0.004 0.004 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 pw_poisson_rebuild 116 11.3 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 0.003 0.003 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_mm_sched_init 2150 16.4 0.002 0.002 0.003 0.003 mp_cart_create 158 13.2 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 dbcsr_finalize_lib 1 2.0 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 write_restart 10 4.0 0.002 0.002 0.002 0.002 dbcsr_mm_sched_finalize 2150 16.4 0.002 0.002 0.002 0.002 buffer_matrices_ensure_size 4300 14.4 0.002 0.002 0.002 0.002 mp_sum_dv 6489 15.2 0.002 0.002 0.002 0.002 topology_control 1 2.0 0.000 0.000 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 0.002 0.002 qs_scf_loop_print 105 7.5 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 cleanup_scf_loop 11 7.9 0.000 0.000 0.002 0.002 write_mo_set_to_restart 105 7.5 0.002 0.002 0.002 0.002 rs_pw_transfer_RS2PW_10 116 11.6 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 mp_cart_sub 308 13.3 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 mp_comm_free 470 13.0 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 10 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_row_map 2150 13.4 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 scf_c_write_parameters 1 3.0 0.001 0.001 0.001 0.001 external_control 115 7.1 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 mp_bcast_av 518 1.0 0.001 0.001 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 mp_bcast_dv 1666 16.0 0.001 0.001 0.001 0.001 mp_bcast_b 1731 13.6 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.000 0.000 0.001 0.001 topology_generate_bond 1 4.0 0.000 0.000 0.001 0.001 read_qs_section 1 3.0 0.001 0.001 0.001 0.001 write_qs_control 1 3.0 0.001 0.001 0.001 0.001 pw_create 373 12.8 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.001 0.001 0.001 0.001 rot_ana 1 3.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.000 0.000 0.000 0.000 update_input 1 5.0 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 mp_environ_l 453 9.9 0.000 0.000 0.000 0.000 coordinate_control 1 3.0 0.000 0.000 0.000 0.000 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 read_atoms_input 1 5.0 0.000 0.000 0.000 0.000 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.000 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm1 2150 14.4 0.000 0.000 0.000 0.000 update_subsys 1 6.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 diamat_all 1 4.0 0.000 0.000 0.000 0.000 section_coord_val_set 1 7.0 0.000 0.000 0.000 0.000 init_cube_info 4 6.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 mp_sum_iv 258 11.4 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_maxloc_dv 1039 1.0 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 fix_atom_control 11 3.9 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 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 create_local_fixd_list 11 4.9 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 mp_comm_dup 4 6.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 qs_energies_properties 11 5.9 0.000 0.000 0.000 0.000 qs_scf_ensure_work_matrices 11 5.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 setup_velocities 1 3.0 0.000 0.000 0.000 0.000 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 init_qs_kind 2 4.0 0.000 0.000 0.000 0.000 create_grid_atom 2 9.0 0.000 0.000 0.000 0.000 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 initialize_velocities 1 4.0 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 dbcsr_verify_matrix 22 9.9 0.000 0.000 0.000 0.000 qs_scf_post_transport 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 pw_grid_distribute 4 8.0 0.000 0.000 0.000 0.000 mp_bcast_im 117 14.3 0.000 0.000 0.000 0.000 update_particle_set 20 4.0 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- 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: -550.50556087855944 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.023 92.957 92.957 qs_mol_dyn_low 1 2.0 0.003 0.003 92.515 92.515 qs_forces 11 3.9 0.001 0.001 92.486 92.486 qs_energies 11 4.9 0.001 0.001 79.949 79.949 scf_env_do_scf 11 5.9 0.001 0.001 68.179 68.179 scf_env_do_scf_inner_loop 105 6.5 0.011 0.011 63.260 63.260 velocity_verlet 10 3.0 0.001 0.001 58.148 58.148 qs_rho_update_rho 116 7.6 0.001 0.001 34.251 34.251 calculate_rho_elec 116 8.6 30.523 30.523 34.250 34.250 rebuild_ks_matrix 116 8.3 0.001 0.001 33.279 33.279 qs_ks_build_kohn_sham_matrix 116 9.3 0.017 0.017 33.278 33.278 qs_ks_update_qs_env 116 7.6 0.001 0.001 29.748 29.748 sum_up_and_integrate 116 10.3 0.212 0.212 25.912 25.912 integrate_v_rspace 116 11.3 23.333 23.333 25.699 25.699 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 8.508 8.508 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.585 7.585 pw_transfer 1403 11.6 0.103 0.103 6.416 6.416 fft_wrap_pw1pw2 1171 12.6 0.010 0.010 6.192 6.192 dbcsr_multiply_generic 2150 12.4 0.090 0.090 5.883 5.883 qs_scf_new_mos 105 7.5 0.001 0.001 5.625 5.625 qs_scf_loop_do_ot 105 8.5 0.001 0.001 5.624 5.624 fft_wrap_pw1pw2_140 475 13.2 0.194 0.194 5.550 5.550 ot_scf_mini 105 9.5 0.005 0.005 5.057 5.057 init_scf_loop 11 6.9 0.000 0.000 4.875 4.875 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.449 4.449 fft3d_s 1172 14.6 4.072 4.072 4.076 4.076 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.027 4.027 init_scf_run 11 5.9 0.001 0.001 3.955 3.955 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.954 3.954 density_rs2pw 116 9.6 0.006 0.006 3.684 3.684 wfi_extrapolate 11 7.9 0.001 0.001 3.538 3.538 build_core_ppl_forces 11 5.9 3.201 3.201 3.201 3.201 ot_mini 105 10.5 0.001 0.001 3.111 3.111 build_overlap_matrix 22 6.9 2.979 2.979 3.062 3.062 build_kinetic_matrix 22 6.9 2.974 2.974 3.058 3.058 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.939 2.939 qs_create_task_list 11 7.9 0.000 0.000 2.607 2.607 generate_qs_task_list 11 8.9 2.384 2.384 2.607 2.607 multiply_cannon 2150 13.4 0.193 0.193 2.549 2.549 qs_vxc_create 116 10.3 0.002 0.002 2.457 2.457 xc_vxc_pw_create 116 11.3 0.730 0.730 2.456 2.456 pw_poisson_solve 116 10.3 2.233 2.233 2.379 2.379 potential_pw2rs 116 12.3 0.037 0.037 2.301 2.301 make_m2s 4300 13.4 0.041 0.041 2.253 2.253 multiply_cannon_multrec 2150 14.4 2.138 2.138 2.150 2.150 qs_ot_get_derivative 105 11.5 0.001 0.001 1.805 1.805 xc_rho_set_and_dset_create 116 12.3 0.004 0.004 1.725 1.725 build_core_ppl 11 7.9 1.644 1.644 1.644 1.644 prepare_preconditioner 11 7.9 0.000 0.000 1.589 1.589 make_preconditioner 11 8.9 0.000 0.000 1.589 1.589 xc_functional_eval 116 13.3 1.509 1.509 1.509 1.509 dbcsr_complete_redistribute 329 12.2 0.994 0.994 1.387 1.387 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.353 1.353 ot_diis_step 105 11.5 0.004 0.004 1.304 1.304 make_images 4300 14.4 0.512 0.512 1.303 1.303 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.294 1.294 pw_scatter_s 580 15.2 1.141 1.141 1.141 1.141 build_core_ppnl_forces 11 5.9 1.047 1.047 1.047 1.047 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.028 1.028 apply_preconditioner_dbcsr 116 12.6 0.000 0.000 0.994 0.994 apply_single 116 13.6 0.000 0.000 0.994 0.994 dbcsr_make_dense_low 5450 15.5 0.043 0.043 0.933 0.933 make_dense_data 5450 16.5 0.774 0.774 0.878 0.878 qs_ot_get_p 116 10.4 0.001 0.001 0.799 0.799 dbcsr_make_images_dense 3718 14.7 0.017 0.017 0.795 0.795 dbcsr_trace_a_b_d 1166 11.9 0.750 0.750 0.751 0.751 pw_gather_s 591 14.1 0.740 0.740 0.740 0.740 dbcsr_finalize 5303 13.6 0.061 0.061 0.680 0.680 calculate_dm_sparse 116 9.5 0.001 0.001 0.664 0.664 pw_copy 928 12.7 0.651 0.651 0.651 0.651 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 0.636 0.636 rs_pw_transfer 950 11.9 0.009 0.009 0.556 0.556 qs_ot_get_derivative_taylor 56 13.0 0.002 0.002 0.550 0.550 dbcsr_merge_all 4695 14.8 0.165 0.165 0.549 0.549 build_core_ppnl 11 7.9 0.538 0.538 0.538 0.538 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 0.520 0.520 evaluate_core_matrix_traces 116 8.3 0.001 0.001 0.496 0.496 calculate_ptrace_kp 232 9.3 0.001 0.001 0.495 0.495 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.492 0.492 fft_wrap_pw1pw2_50 232 14.0 0.022 0.022 0.466 0.466 dbcsr_copy 1998 11.9 0.080 0.080 0.420 0.420 qs_ot_get_orbitals 105 10.5 0.001 0.001 0.412 0.412 qs_init_subsys 1 2.0 0.001 0.001 0.398 0.398 qs_env_setup 1 3.0 0.000 0.000 0.394 0.394 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.394 0.394 pw_env_rebuild 1 5.0 0.000 0.000 0.394 0.394 pw_grid_setup 4 6.0 0.000 0.000 0.373 0.373 pw_grid_setup_internal 4 7.0 0.005 0.005 0.373 0.373 qs_ot_p2m_diag 50 11.0 0.089 0.089 0.364 0.364 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.211 0.211 0.332 0.332 pw_grid_sort 4 8.0 0.253 0.253 0.321 0.321 dbcsr_copy_into_existing 22 7.9 0.321 0.321 0.321 0.321 make_images_data 4300 15.4 0.011 0.011 0.305 0.305 mp_alltoall_d11v 4921 17.0 0.301 0.301 0.301 0.301 calculate_rho_core 11 7.9 0.124 0.124 0.287 0.287 hybrid_alltoall_any 4453 16.3 0.006 0.006 0.284 0.284 dbcsr_create_new 24197 14.8 0.162 0.162 0.276 0.276 pw_zero 116 10.6 0.261 0.261 0.261 0.261 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 0.260 0.260 dbcsr_sort_indices 10595 16.4 0.253 0.253 0.253 0.253 dbcsr_make_undense 1732 13.9 0.195 0.195 0.244 0.244 dbcsr_special_finalize 4300 15.4 0.008 0.008 0.240 0.240 quick_finalize 4592 16.4 0.041 0.041 0.236 0.236 dbcsr_make_dense 1732 13.9 0.008 0.008 0.227 0.227 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.227 0.227 distribute_tasks 11 9.9 0.223 0.223 0.223 0.223 rs_pw_transfer_RS2PW_140 127 11.5 0.221 0.221 0.221 0.221 rs_pw_transfer_PW2RS_140 127 13.9 0.220 0.220 0.220 0.220 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 0.210 0.210 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.196 0.196 dbcsr_add_d 1679 12.8 0.002 0.002 0.187 0.187 dbcsr_add_anytype 1679 13.8 0.060 0.060 0.185 0.185 dbcsr_data_copy_aa2 1313 15.0 0.184 0.184 0.184 0.184 cp_dbcsr_syevd 50 12.0 0.003 0.003 0.183 0.183 qs_energies_compute_matrix_w 11 5.9 0.000 0.000 0.170 0.170 calculate_w_matrix_ot 11 6.9 0.002 0.002 0.170 0.170 tree_to_linear_d 925 14.8 0.170 0.170 0.170 0.170 make_basis_sm 11 9.8 0.000 0.000 0.168 0.168 pw_axpy 580 10.6 0.167 0.167 0.167 0.167 dbcsr_reserve_blocks 728 14.3 0.147 0.147 0.163 0.163 cp_fm_cholesky_invert 11 10.9 0.159 0.159 0.159 0.159 reorthogonalize_vectors 10 9.0 0.000 0.000 0.154 0.154 copy_fm_to_dbcsr_bc 176 12.2 0.102 0.102 0.146 0.146 dbcsr_iterator_start 31025 15.8 0.129 0.129 0.143 0.143 make_images_pack 4300 15.4 0.127 0.127 0.143 0.143 cp_fm_syevd 50 13.0 0.139 0.139 0.140 0.140 fft_wrap_pw1pw2_20 232 14.0 0.007 0.007 0.133 0.133 copy_dbcsr_to_fm_bc 153 12.3 0.131 0.131 0.132 0.132 arnoldi_extremal 116 11.4 0.001 0.001 0.131 0.131 arnoldi_normal_ev 116 12.4 0.002 0.002 0.129 0.129 pw_scale 116 10.3 0.128 0.128 0.128 0.128 ot_scf_init 11 7.9 0.001 0.001 0.112 0.112 cp_fm_cholesky_decompose 22 10.9 0.101 0.101 0.101 0.101 build_neighbor_lists_sab_all 11 7.9 0.101 0.101 0.101 0.101 dbcsr_make_untransposed_blocks 2581 13.3 0.087 0.087 0.100 0.100 dbcsr_make_index_exist 24197 15.8 0.093 0.093 0.095 0.095 dbcsr_desymmetrize_deep 153 12.3 0.072 0.072 0.095 0.095 calculate_first_density_matrix 1 7.0 0.000 0.000 0.085 0.085 build_subspace 116 13.4 0.006 0.006 0.085 0.085 integrate_v_core_rspace 11 7.9 0.063 0.063 0.082 0.082 dbcsr_data_release 163504 15.9 0.073 0.073 0.081 0.081 dbcsr_matrix_vector_mult 1666 14.0 0.011 0.011 0.078 0.078 qs_ot_p2m_taylor 66 11.7 0.001 0.001 0.075 0.075 dbcsr_iterator_stop 31025 15.8 0.067 0.067 0.073 0.073 dbcsr_destroy 23194 14.0 0.035 0.035 0.073 0.073 dbcsr_add_wm_from_matrix 431 12.9 0.036 0.036 0.070 0.070 dbcsr_data_new 103140 15.3 0.062 0.062 0.070 0.070 setup_rec_index_2d 4300 14.4 0.069 0.069 0.069 0.069 sort_shells 4 9.0 0.068 0.068 0.068 0.068 build_neighbor_lists_sab_orb 11 7.9 0.065 0.065 0.065 0.065 cp_fm_create 225 11.7 0.065 0.065 0.065 0.065 dbcsr_new_transposed 933 13.3 0.016 0.016 0.064 0.064 dbcsr_make_index_list 4300 14.4 0.062 0.062 0.062 0.062 setup_buffer_matrices 4300 14.4 0.012 0.012 0.062 0.062 dbcsr_work_destroy_all 9287 15.6 0.038 0.038 0.059 0.059 dbcsr_work_create 9287 14.6 0.040 0.040 0.058 0.058 dbcsr_mm_multrec_init 2150 14.4 0.003 0.003 0.054 0.054 dbcsr_mm_csr_init 2150 15.4 0.036 0.036 0.051 0.051 dbcsr_set 4138 14.9 0.004 0.004 0.050 0.050 rs_grid_zero 475 9.6 0.048 0.048 0.048 0.048 dbcsr_zero 4236 15.8 0.047 0.047 0.047 0.047 cp_gemm 81 9.0 0.000 0.000 0.047 0.047 pw_grid_assign 4 8.0 0.047 0.047 0.047 0.047 cp_gemm_fm_gemm 81 10.0 0.000 0.000 0.047 0.047 cp_fm_gemm 81 11.0 0.047 0.047 0.047 0.047 qs_env_rebuild_rho 11 7.9 0.000 0.000 0.044 0.044 qs_rho_rebuild 11 8.9 0.000 0.000 0.044 0.044 rs_pw_transfer_RS2PW_50 116 11.6 0.043 0.043 0.043 0.043 dbcsr_reserve_all_blocks 640 14.1 0.001 0.001 0.043 0.043 rs_pw_transfer_PW2RS_50 116 14.3 0.041 0.041 0.041 0.041 cp_fm_upper_to_full 22 12.4 0.040 0.040 0.040 0.040 dbcsr_scale_by_vector_anytype 205 11.2 0.035 0.035 0.035 0.035 fft_wrap_pw1pw2_10 232 14.0 0.003 0.003 0.033 0.033 dbcsr_fill_wm_from_matrix 431 13.9 0.027 0.027 0.029 0.029 dbcsr_make_dists_dense 1859 13.7 0.023 0.023 0.028 0.028 mp_alltoall_i11v 4921 16.1 0.024 0.024 0.024 0.024 merge_index 4695 15.8 0.023 0.023 0.023 0.023 md_output 10 3.0 0.000 0.000 0.021 0.021 md_write_output 11 3.9 0.017 0.017 0.021 0.021 compute_max_radius 1 6.0 0.021 0.021 0.021 0.021 dbcsr_col_vec_to_rep_row 1666 15.0 0.009 0.009 0.018 0.018 dbcsr_redistribute 139 14.6 0.013 0.013 0.018 0.018 build_neighbor_lists_sac_ppl 11 7.9 0.018 0.018 0.018 0.018 dbcsr_switch_data_area 13404 16.2 0.011 0.011 0.018 0.018 dbcsr_matrix_vector_mult_local 1666 15.0 0.012 0.012 0.018 0.018 create_qs_kind_set 1 2.0 0.000 0.000 0.017 0.017 read_qs_kind 2 3.0 0.010 0.010 0.017 0.017 compute_evals 116 13.4 0.015 0.015 0.015 0.015 dbcsr_iterator_seek 31025 16.8 0.014 0.014 0.014 0.014 dbcsr_distribution_new 11787 14.0 0.013 0.013 0.013 0.013 arnoldi_init 116 13.4 0.002 0.002 0.013 0.013 fill_hash_tables 2150 16.4 0.013 0.013 0.013 0.013 dbcsr_mm_multrec_finalize 2150 15.4 0.009 0.009 0.012 0.012 create_fast_row_vec_access 1666 15.0 0.001 0.001 0.011 0.011 transpose_index_local 933 14.3 0.003 0.003 0.011 0.011 cp_fm_init_random 1 8.0 0.011 0.011 0.011 0.011 create_fast_col_vec_access 1666 15.0 0.001 0.001 0.011 0.011 dbcsr_cholesky_invert 11 12.9 0.004 0.004 0.011 0.011 cp_dbcsr_cholesky_decompose 11 12.9 0.002 0.002 0.010 0.010 create_fast_row_vec_access_d 1666 16.0 0.007 0.007 0.010 0.010 rs_pw_transfer_RS2PW_20 116 11.6 0.010 0.010 0.010 0.010 dbcsr_add_on_diag 132 12.7 0.001 0.001 0.010 0.010 create_fast_col_vec_access_d 1666 16.0 0.007 0.007 0.010 0.010 dbcsr_scale_anytype 1901 14.8 0.006 0.006 0.009 0.009 dbcsr_scale_d 222 13.5 0.000 0.000 0.009 0.009 make_full_kinetic 11 9.9 0.000 0.000 0.009 0.009 rs_pw_transfer_PW2RS_20 116 14.3 0.009 0.009 0.009 0.009 dbcsr_hadamard_product 98 13.0 0.007 0.007 0.008 0.008 mp_deallocate_d 16386 17.3 0.008 0.008 0.008 0.008 mp_allocate_d 16386 17.3 0.008 0.008 0.008 0.008 build_neighbor_lists_sap_ppnl 11 7.9 0.008 0.008 0.008 0.008 dbcsr_make_dbcsr_index 11202 16.3 0.008 0.008 0.008 0.008 wfs_update 11 5.9 0.000 0.000 0.007 0.007 create_col_vec_from_matrix 232 13.4 0.001 0.001 0.007 0.007 parser_read_line 2733 4.0 0.001 0.001 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 parser_read_line_low 5 5.0 0.006 0.006 0.006 0.006 mp_deallocate_i 24024 16.6 0.005 0.005 0.005 0.005 make_images_sizes 4300 15.4 0.004 0.004 0.005 0.005 mp_allocate_i 24024 16.8 0.005 0.005 0.005 0.005 calculate_atomic_block_dm 1 8.0 0.001 0.001 0.004 0.004 get_fft_scratch 1172 15.6 0.004 0.004 0.004 0.004 Gram_Schmidt_ortho_d 1550 14.0 0.004 0.004 0.004 0.004 dbcsr_make_index_local_row 4300 14.4 0.004 0.004 0.004 0.004 dbcsr_index_prune_deleted 3718 15.7 0.004 0.004 0.004 0.004 cp_fm_triangular_multiply 11 10.8 0.004 0.004 0.004 0.004 write_trajectory 44 4.9 0.001 0.001 0.003 0.003 dbcsr_mm_sched_finalize 2150 16.4 0.003 0.003 0.003 0.003 DGKS_ortho_d 1550 14.0 0.003 0.003 0.003 0.003 build_neighbor_lists_sab_core 11 7.9 0.003 0.003 0.003 0.003 create_replicated_row_vec_from 116 13.4 0.000 0.000 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 create_replicated_col_vec_from 116 13.4 0.000 0.000 0.003 0.003 pw_pool_give_back_pw 2795 12.0 0.003 0.003 0.003 0.003 dbcsr_get_local_rows 3882 14.1 0.003 0.003 0.003 0.003 dbcsr_finalize_lib 1 2.0 0.003 0.003 0.003 0.003 write_particle_coordinates 11 5.9 0.002 0.002 0.002 0.002 pw_pool_create_pw 2356 11.8 0.002 0.002 0.002 0.002 write_restart 10 4.0 0.002 0.002 0.002 0.002 dbcsr_get_local_cols 3882 14.1 0.002 0.002 0.002 0.002 rs_pw_transfer_PW2RS_10 116 14.3 0.002 0.002 0.002 0.002 scf_post_calculation_gpw 11 5.9 0.000 0.000 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 mp_sum_l 10222 13.5 0.002 0.002 0.002 0.002 dbcsr_mempool_clear 446 13.4 0.001 0.001 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 write_mo_set_to_restart 105 7.5 0.001 0.001 0.001 0.001 cp_fm_scale 10 9.0 0.001 0.001 0.001 0.001 mp_sum_d 3587 12.1 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 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 calculate_ecore_overlap 22 5.9 0.001 0.001 0.001 0.001 dbcsr_gershgorin_norm 46 11.0 0.001 0.001 0.001 0.001 ot_scf_read_input 11 7.9 0.000 0.000 0.001 0.001 cp_fm_scale_and_add 24 9.0 0.001 0.001 0.001 0.001 dbcsr_get_global_col_map 2150 13.4 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 3.0 0.001 0.001 0.001 0.001 mp_alltoall_i44 4300 16.4 0.001 0.001 0.001 0.001 connectivity_control 1 3.0 0.000 0.000 0.001 0.001 ot_readwrite_input 11 8.9 0.001 0.001 0.001 0.001 write_mo_free_results 11 7.9 0.000 0.000 0.001 0.001 mp_sum_dv 6489 15.2 0.001 0.001 0.001 0.001 qs_scf_print_scf_summary 11 7.9 0.001 0.001 0.001 0.001 read_qs_section 1 3.0 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 1 4.0 0.000 0.000 0.001 0.001 qs_efield_local_operator 116 10.3 0.001 0.001 0.001 0.001 release_fast_vec_access 3332 15.0 0.001 0.001 0.001 0.001 mp_sum_b 3751 13.7 0.001 0.001 0.001 0.001 qs_efield_berry_phase 116 10.3 0.001 0.001 0.001 0.001 pw_create 373 12.8 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 multiply_cannon_metrocomm1 2150 14.4 0.001 0.001 0.001 0.001 dbcsr_mm_hostdrv_init 2150 17.4 0.001 0.001 0.001 0.001 update_input 1 5.0 0.000 0.000 0.001 0.001 dump_info_core_hamiltonian 22 6.9 0.000 0.000 0.000 0.000 restraint_control 11 3.9 0.000 0.000 0.000 0.000 coordinate_control 1 3.0 0.000 0.000 0.000 0.000 coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.000 0.000 read_atoms_input 1 5.0 0.000 0.000 0.000 0.000 multiply_cannon_metrocomm3 2150 14.4 0.000 0.000 0.000 0.000 topology_generate_bond_3 1 5.0 0.000 0.000 0.000 0.000 update_subsys 1 6.0 0.000 0.000 0.000 0.000 build_fist_neighbor_lists 1 6.0 0.000 0.000 0.000 0.000 calculate_atom_vxc_lda 10 11.0 0.000 0.000 0.000 0.000 build_neighbor_lists 1 7.0 0.000 0.000 0.000 0.000 section_coord_val_set 1 7.0 0.000 0.000 0.000 0.000 write_mo_dependent_results 11 7.9 0.000 0.000 0.000 0.000 init_cube_info 4 6.0 0.000 0.000 0.000 0.000 rot_ana 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 cp_fm_release 230 11.4 0.000 0.000 0.000 0.000 qs_ks_did_change 127 7.7 0.000 0.000 0.000 0.000 mp_environ_l 335 12.6 0.000 0.000 0.000 0.000 mp_alltoall_i22 621 13.8 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 set_mo_occupation_1 117 9.4 0.000 0.000 0.000 0.000 mp_bcast_b 1731 13.6 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 mp_bcast_dv 1666 16.0 0.000 0.000 0.000 0.000 cp_fm_set_all 1 8.0 0.000 0.000 0.000 0.000 atom_int_setup 2 9.0 0.000 0.000 0.000 0.000 calculate_ecore_self 22 5.9 0.000 0.000 0.000 0.000 qs_energies_properties 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 init_interaction_radii 1 3.0 0.000 0.000 0.000 0.000 atom2d_build 11 7.9 0.000 0.000 0.000 0.000 temperature_control 10 3.0 0.000 0.000 0.000 0.000 topology_generate_bond_4 1 5.0 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 write_structure_data 12 4.8 0.000 0.000 0.000 0.000 setup_velocities 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_cart_create 158 13.2 0.000 0.000 0.000 0.000 init_orb_basis_set 2 5.0 0.000 0.000 0.000 0.000 mp_comm_free 470 13.0 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_transport 11 8.9 0.000 0.000 0.000 0.000 qs_scf_post_charges 11 6.9 0.000 0.000 0.000 0.000 dbcsr_filter_anytype 160 9.6 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=75.385000, yerr=0.0 PlotPoint: name="psmp-8x1", plot="perf", label="psmp-8x1", y=76.840000, yerr=0.0 PlotPoint: name="psmp-4x2", plot="perf", label="psmp-4x2", y=81.986000, yerr=0.0 PlotPoint: name="psmp-2x4", plot="perf", label="psmp-2x4", y=84.579000, yerr=0.0 PlotPoint: name="psmp-1x8", plot="perf", label="psmp-1x8", y=95.820000, yerr=0.0 PlotPoint: name="ssmp-1x8", plot="perf", label="ssmp-1x8", y=92.957000, yerr=0.0 Timings for H2O-32.inp popt-8x1: runtime 75 sec psmp-8x1: runtime 77 sec psmp-4x2: runtime 82 sec psmp-2x4: runtime 85 sec psmp-1x8: runtime 96 sec ssmp-1x8: runtime 93 sec Mean runtime: 84.6 sec Max deviation: 11.2 sec (13.3%) Summary: Runtime varied by 13.3% (threshold: 30.0%) Status: OK EndDate: 2019-02-17 19:19:36+00:00