=== This is the CP2K Performance-Test === Updating 454c28448..eb72e4ced Fast-forward src/ec_efield_local.F | 33 +- src/ec_env_types.F | 5 +- src/ec_environment.F | 242 +++-- src/ec_methods.F | 2 +- src/ec_orth_solver.F | 185 ++-- src/energy_corrections.F | 1106 ++++++++++++++++---- src/input_constants.F | 5 +- src/input_cp2k_ec.F | 13 +- src/qs_force.F | 10 +- src/qs_linres_kernel.F | 3 + src/qs_linres_methods.F | 1 - src/response_solver.F | 441 +++++--- tests/QS/regtest-dcdft-force/N2_t01.inp | 60 ++ tests/QS/regtest-dcdft-force/N2_t02.inp | 60 ++ tests/QS/regtest-dcdft-force/N2_t03.inp | 60 ++ tests/QS/regtest-dcdft-force/N2_t04.inp | 61 ++ tests/QS/regtest-dcdft-force/N2_t05.inp | 58 + tests/QS/regtest-dcdft-force/N2_t06.inp | 63 ++ tests/QS/regtest-dcdft-force/N2_t07.inp | 63 ++ tests/QS/regtest-dcdft-force/N2_t08.inp | 64 ++ tests/QS/regtest-dcdft-force/N2_t09.inp | 66 ++ tests/QS/regtest-dcdft-force/N2_t10.inp | 67 ++ tests/QS/regtest-dcdft-force/N2_t11.inp | 60 ++ tests/QS/regtest-dcdft-force/N2_t12.inp | 61 ++ tests/QS/regtest-dcdft-force/N2_t13.inp | 79 ++ tests/QS/regtest-dcdft-force/N2_t14.inp | 80 ++ tests/QS/regtest-dcdft-force/N2_t15.inp | 80 ++ tests/QS/regtest-dcdft-force/N2_t16.inp | 80 ++ tests/QS/regtest-dcdft-force/TEST_FILES | 37 + tests/QS/regtest-dcdft-stress/N2_t01.inp | 64 ++ tests/QS/regtest-dcdft-stress/N2_t02.inp | 65 ++ tests/QS/regtest-dcdft-stress/N2_t03.inp | 64 ++ tests/QS/regtest-dcdft-stress/N2_t04.inp | 65 ++ tests/QS/regtest-dcdft-stress/N2_t05.inp | 66 ++ tests/QS/regtest-dcdft-stress/N2_t06.inp | 71 ++ tests/QS/regtest-dcdft-stress/N2_t07.inp | 71 ++ tests/QS/regtest-dcdft-stress/N2_t08.inp | 72 ++ tests/QS/regtest-dcdft-stress/N2_t09.inp | 71 ++ tests/QS/regtest-dcdft-stress/N2_t10.inp | 71 ++ tests/QS/regtest-dcdft-stress/N2_t11.inp | 64 ++ tests/QS/regtest-dcdft-stress/N2_t12.inp | 65 ++ tests/QS/regtest-dcdft-stress/N2_t13.inp | 83 ++ tests/QS/regtest-dcdft-stress/N2_t14.inp | 83 ++ tests/QS/regtest-dcdft-stress/N2_t15.inp | 83 ++ tests/QS/regtest-dcdft-stress/N2_t16.inp | 83 ++ tests/QS/regtest-dcdft-stress/TEST_FILES | 37 + tests/QS/regtest-ec-force-meta/TEST_FILES | 8 - tests/QS/regtest-ec-force/N2_t03.inp | 8 +- tests/QS/regtest-ec-force/TEST_FILES | 46 +- .../N2_br89_pade.inp | 10 +- tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp | 71 ++ .../N2_pade_br89.inp | 7 +- tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp | 72 ++ .../N2_pade_tpss.inp | 2 +- tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp | 71 ++ .../N2_tpss_pade.inp | 10 +- tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp | 71 ++ tests/QS/regtest-ec-meta/TEST_FILES | 20 + tests/QS/regtest-ec-stress/N2_t01.inp | 63 ++ tests/QS/regtest-ec-stress/N2_t02.inp | 63 ++ tests/QS/regtest-ec-stress/N2_t03.inp | 63 ++ tests/QS/regtest-ec-stress/N2_t04.inp | 63 ++ tests/QS/regtest-ec-stress/N2_t05.inp | 74 ++ tests/QS/regtest-ec-stress/N2_t06.inp | 68 ++ tests/QS/regtest-ec-stress/N2_t07.inp | 71 ++ tests/QS/regtest-ec-stress/N2_t08.inp | 69 ++ tests/QS/regtest-ec-stress/N2_t08b.inp | 65 ++ tests/QS/regtest-ec-stress/N2_t09.inp | 70 ++ tests/QS/regtest-ec-stress/N2_t10.inp | 76 ++ tests/QS/regtest-ec-stress/N2_t11.inp | 78 ++ tests/QS/regtest-ec-stress/N2_t12.inp | 78 ++ tests/QS/regtest-ec-stress/N2_t13.inp | 76 ++ tests/QS/regtest-ec-stress/N2_t14.inp | 78 ++ tests/QS/regtest-ec-stress/TEST_FILES | 35 + tests/TEST_DIRS | 5 +- 75 files changed, 5218 insertions(+), 596 deletions(-) create mode 100644 tests/QS/regtest-dcdft-force/N2_t01.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t02.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t03.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t04.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t05.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t06.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t07.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t08.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t09.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t10.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t11.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t12.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t13.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t14.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t15.inp create mode 100644 tests/QS/regtest-dcdft-force/N2_t16.inp create mode 100644 tests/QS/regtest-dcdft-force/TEST_FILES create mode 100644 tests/QS/regtest-dcdft-stress/N2_t01.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t02.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t03.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t04.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t05.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t06.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t07.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t08.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t09.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t10.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t11.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t12.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t13.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t14.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t15.inp create mode 100644 tests/QS/regtest-dcdft-stress/N2_t16.inp create mode 100644 tests/QS/regtest-dcdft-stress/TEST_FILES delete mode 100644 tests/QS/regtest-ec-force-meta/TEST_FILES rename tests/QS/{regtest-ec-force-meta => regtest-ec-meta}/N2_br89_pade.inp (92%) create mode 100644 tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp rename tests/QS/{regtest-ec-force-meta => regtest-ec-meta}/N2_pade_br89.inp (91%) create mode 100644 tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp rename tests/QS/{regtest-ec-force-meta => regtest-ec-meta}/N2_pade_tpss.inp (98%) create mode 100644 tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp rename tests/QS/{regtest-ec-force-meta => regtest-ec-meta}/N2_tpss_pade.inp (92%) create mode 100644 tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp create mode 100644 tests/QS/regtest-ec-meta/TEST_FILES create mode 100644 tests/QS/regtest-ec-stress/N2_t01.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t02.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t03.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t04.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t05.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t06.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t07.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t08.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t08b.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t09.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t10.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t11.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t12.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t13.inp create mode 100644 tests/QS/regtest-ec-stress/N2_t14.inp create mode 100644 tests/QS/regtest-ec-stress/TEST_FILES Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/01 job id: 41826289 --- Point --- name: 10 plot: h2o_32_ri_rpa_mp2 regex: Total RI-RPA Time= label: RI-RPA (8n/2r/6t) --- Point --- name: 11 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-RPA (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/02 job id: 41826290 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/03 job id: 41826291 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/04 job id: 41826292 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/05 job id: 41826293 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/06 job id: 41826294 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/07 job id: 41826295 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/08 job id: 41826296 --- Point --- name: 110 plot: h2o_64_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 111 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/09 job id: 41826297 --- Point --- name: 200 plot: h2o_128_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 201 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/10 job id: 41826298 --- Point --- name: 202 plot: h2o_128_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 203 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/11 job id: 41826299 --- Point --- name: 204 plot: h2o_128_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 205 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/12 job id: 41826300 --- Point --- name: 206 plot: h2o_128_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 207 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/13 job id: 41826301 --- Point --- name: 208 plot: h2o_128_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 209 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/14 job id: 41826303 --- Point --- name: 210 plot: h2o_128_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 211 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/15 job id: 41826304 --- Point --- name: 400 plot: h2o_256_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 401 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/16 job id: 41826305 --- Point --- name: 402 plot: h2o_256_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 403 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/17 job id: 41826306 --- Point --- name: 404 plot: h2o_256_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 405 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/18 job id: 41826307 --- Point --- name: 406 plot: h2o_256_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 407 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/19 job id: 41826308 --- Point --- name: 408 plot: h2o_256_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 409 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/20 job id: 41826309 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/21 job id: 41826310 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/22 job id: 41826311 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/23 job id: 41826312 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/24 job id: 41826314 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/25 job id: 41826315 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/26 job id: 41826317 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.034 140.817 140.818 farming_run 1 2.0 140.113 140.115 140.778 140.783 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 4194304 0.0% 0.0% 100.0% flops 14 x 32 x 32 154140672 0.0% 0.0% 100.0% flops 29 x 32 x 32 159645696 0.0% 0.0% 100.0% flops 14 x 14 x 32 208732160 0.0% 0.0% 100.0% flops 29 x 14 x 32 212860928 0.0% 0.0% 100.0% flops 14 x 29 x 32 212860928 0.0% 0.0% 100.0% flops 29 x 29 x 32 227352576 0.0% 0.0% 100.0% flops 14 x 32 x 14 896801644032 0.0% 0.0% 100.0% flops 29 x 32 x 14 928925089792 0.0% 0.0% 100.0% flops 14 x 32 x 29 928925089792 0.0% 0.0% 100.0% flops 29 x 32 x 29 962100985856 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693169221632 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753639550976 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.164741E+12 0.0% 0.0% 100.0% flops max/rank 447.801317E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249492158 0.0% 0.0% 100.0% number of processed stacks 164328 0.0% 0.0% 100.0% average stack size 0.0 0.0 1518.3 marketing flops 7.165779E+12 ------------------------------------------------------------------------------- # multiplications 1160 max memory usage/rank 1.454961E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 116.596 116.597 qs_energies 1 2.0 0.000 0.000 116.304 116.306 mp2_main 1 3.0 0.000 0.000 114.193 114.195 mp2_gpw_main 1 4.0 0.037 0.049 113.107 113.109 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.868 94.341 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.513 55.991 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.827 47.277 get_2c_integrals 1 6.0 0.000 0.000 37.643 38.202 integrate_v_rspace 273 8.0 0.436 0.450 25.137 30.232 pw_transfer 6555 10.6 0.378 0.394 27.437 28.019 fft_wrap_pw1pw2 5465 11.4 0.046 0.049 26.079 26.560 grid_integrate_task_list 273 9.0 20.947 26.517 20.947 26.517 fft_wrap_pw1pw2_100 2178 12.4 1.196 1.441 23.640 24.114 compute_2c_integrals 1 7.0 0.028 0.038 19.947 19.966 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.981 19.542 mp2_eri_2c_integrate_gpw 1 9.0 2.392 2.446 18.978 19.538 rpa_ri_compute_en 1 5.0 0.000 0.000 19.106 19.320 cp_fm_cholesky_decompose 12 8.2 17.781 18.328 17.781 18.328 cholesky_decomp 1 7.0 0.000 0.000 16.545 17.099 fft3d_s 5443 13.4 16.203 16.638 16.224 16.658 ao_to_mo_and_store_B_mult_1 272 7.0 10.863 15.597 10.863 15.597 calculate_wavefunction 272 8.0 5.459 5.635 12.596 13.235 rpa_num_int 1 6.0 0.013 0.214 10.895 10.895 rpa_num_int_RPA_matrix_operati 8 7.0 0.016 0.022 10.640 10.658 calc_mat_Q 8 8.0 0.000 0.000 9.335 9.447 contract_S_to_Q 8 9.0 0.000 0.000 8.758 8.872 calc_potential_gpw 544 9.5 0.005 0.006 8.291 8.723 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.264 8.624 parallel_gemm_fm 14 9.1 0.000 0.000 8.330 8.442 parallel_gemm_fm_cosma 14 10.1 8.330 8.442 8.330 8.442 potential_pw2rs 545 10.0 0.108 0.109 7.718 8.358 collocate_single_gaussian 272 10.0 0.040 0.043 7.502 7.792 create_integ_mat 1 6.0 0.023 0.027 7.638 7.638 array2fm 1 7.0 0.000 0.000 6.629 7.114 pw_scatter_s 2720 13.7 4.433 4.611 4.433 4.611 pw_gather_s 2722 13.2 3.877 4.271 3.877 4.271 array2fm_buffer_send 1 8.0 2.964 3.190 2.964 3.190 pw_poisson_solve 545 10.5 1.138 1.188 2.202 2.400 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.108846, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.037 399.984 399.986 farming_run 1 2.0 399.019 399.024 399.950 399.952 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.220305E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.049 209.944 209.945 qs_energies 1 2.0 0.000 0.000 209.641 209.654 scf_env_do_scf 1 3.0 0.000 0.000 106.371 106.371 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.468 105.476 rebuild_ks_matrix 4 6.0 0.000 0.000 105.467 105.474 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 105.467 105.474 hfx_ks_matrix 4 8.0 0.001 0.001 105.093 105.096 integrate_four_center 4 9.0 0.144 0.460 105.092 105.096 mp2_main 1 3.0 0.000 0.000 102.986 102.999 mp2_gpw_main 1 4.0 0.040 0.065 102.097 102.110 integrate_four_center_main 4 10.0 0.066 0.314 96.842 99.120 integrate_four_center_bin 264 11.0 96.776 99.117 96.776 99.117 init_scf_loop 1 4.0 0.000 0.000 92.007 92.007 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 75.241 76.493 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.751 55.994 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.155 42.122 47.341 integrate_v_rspace 95 8.0 0.396 0.571 28.485 33.522 pw_transfer 2240 10.6 0.145 0.177 29.846 30.402 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.861 29.390 grid_integrate_task_list 95 9.0 23.772 29.014 23.772 29.014 mp2_ri_gpw_compute_en 1 5.0 0.070 0.083 26.699 28.665 ao_to_mo_and_store_B_mult_1 91 7.0 10.944 28.014 10.944 28.014 fft_wrap_pw1pw2_100 730 12.4 1.272 1.447 26.600 27.099 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.844 1.909 24.796 24.805 get_2c_integrals 1 6.0 0.000 0.000 20.399 20.431 compute_2c_integrals 1 7.0 0.012 0.028 19.378 19.390 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.843 19.234 mp2_eri_2c_integrate_gpw 1 9.0 1.759 1.874 18.842 19.232 fft3d_s 1823 13.4 18.417 18.796 18.431 18.808 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.362 14.363 calculate_wavefunction 91 8.0 2.030 2.057 9.753 10.022 potential_pw2rs 186 10.0 0.033 0.035 8.632 9.254 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.582 8.794 9.182 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.223 8.645 local_gemm 172 8.0 8.238 8.626 8.238 8.626 collocate_single_gaussian 91 10.0 0.017 0.024 7.854 8.183 mp2_ri_gpw_compute_en_comm 22 7.0 0.510 0.534 7.767 8.141 calc_potential_gpw 182 9.5 0.002 0.002 7.899 8.099 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.404 6.346 6.404 mp_sendrecv_dm3 2068 8.0 5.773 6.147 5.773 6.147 mp_sync 38 10.4 2.945 5.621 2.945 5.621 pw_gather_s 912 13.2 4.888 5.419 4.888 5.419 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.081896, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1505.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 450.314240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 416551. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.063 55.390 55.391 qs_mol_dyn_low 1 2.0 0.003 0.003 53.856 53.865 qs_forces 11 3.9 0.002 0.002 53.368 53.368 qs_energies 11 4.9 0.002 0.003 51.878 51.895 scf_env_do_scf 11 5.9 0.000 0.001 45.210 45.210 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.077 43.077 dbcsr_multiply_generic 2286 12.5 0.092 0.096 34.448 34.884 qs_scf_new_mos 108 7.5 0.000 0.001 32.963 33.286 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.963 33.286 ot_scf_mini 108 9.5 0.002 0.002 31.296 31.506 multiply_cannon 2286 13.5 0.189 0.197 26.520 28.004 multiply_cannon_loop 2286 14.5 1.481 1.552 25.733 27.205 velocity_verlet 10 3.0 0.001 0.002 26.956 26.961 ot_mini 108 10.5 0.001 0.001 20.362 20.599 qs_ot_get_derivative 108 11.5 0.001 0.001 17.357 17.559 mp_waitall_1 267858 16.1 9.246 15.166 9.246 15.166 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 6.267 13.077 multiply_cannon_multrec 54864 15.5 4.181 6.574 7.600 10.959 rebuild_ks_matrix 119 8.3 0.000 0.000 7.891 8.036 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.891 8.035 mp_sum_l 7207 12.9 5.797 7.578 5.797 7.578 multiply_cannon_sync_h2d 54864 15.5 5.824 7.528 5.824 7.528 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.964 7.093 qs_ot_get_p 119 10.4 0.001 0.001 6.323 6.583 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.907 6.317 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.783 5.943 init_scf_run 11 5.9 0.000 0.001 5.352 5.353 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.352 5.353 dbcsr_mm_accdrv_process 76910 16.1 1.159 1.813 3.341 4.614 sum_up_and_integrate 119 10.3 0.013 0.016 4.508 4.515 integrate_v_rspace 119 11.3 0.002 0.003 4.495 4.504 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.155 4.306 calculate_rho_elec 119 8.7 0.011 0.016 4.155 4.306 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.420 3.470 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 2.016 3.322 calculate_dm_sparse 119 9.5 0.000 0.000 3.029 3.197 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.899 3.096 apply_single 119 13.6 0.000 0.000 2.899 3.096 calculate_first_density_matrix 1 7.0 0.000 0.000 3.073 3.076 rs_pw_transfer 974 11.9 0.012 0.014 2.814 2.902 jit_kernel_multiply 13 15.8 2.121 2.737 2.121 2.737 ot_diis_step 108 11.5 0.006 0.006 2.707 2.708 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.658 2.658 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.418 2.472 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.421 2.421 acc_transpose_blocks 54864 15.5 0.227 0.244 1.856 2.404 cp_fm_redistribute_end 50 14.0 2.195 2.394 2.200 2.396 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.386 2.389 cp_fm_diag_elpa_base 50 14.0 0.194 2.343 0.195 2.355 density_rs2pw 119 9.7 0.004 0.004 2.216 2.299 wfi_extrapolate 11 7.9 0.001 0.001 2.220 2.220 grid_integrate_task_list 119 12.3 2.026 2.122 2.026 2.122 init_scf_loop 11 6.9 0.000 0.000 2.116 2.117 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.993 2.048 mp_sum_d 4129 12.0 1.376 1.961 1.376 1.961 make_m2s 4572 13.5 0.054 0.055 1.851 1.911 potential_pw2rs 119 12.3 0.004 0.005 1.878 1.887 make_images 4572 14.5 0.133 0.139 1.769 1.827 pw_transfer 1439 11.6 0.052 0.055 1.682 1.750 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.606 1.675 mp_alltoall_d11v 2130 13.8 1.405 1.596 1.405 1.596 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.534 1.564 fft3d_ps 1201 14.6 0.352 0.456 1.384 1.450 parallel_gemm_fm 81 9.0 0.000 0.000 1.385 1.391 parallel_gemm_fm_cosma 81 10.0 1.385 1.391 1.385 1.391 grid_collocate_task_list 119 9.7 1.288 1.350 1.288 1.350 create_qs_kind_set 1 2.0 0.001 0.001 1.343 1.343 read_qs_kind 2 3.0 0.010 0.014 1.342 1.343 parser_read_line 2807 4.0 0.001 0.001 1.331 1.332 parser_read_line_low 5 5.0 0.015 1.311 1.331 1.332 broadcast_input_information 5 6.0 0.000 0.000 1.315 1.330 mp_bcast_i 105 3.0 1.309 1.324 1.309 1.324 mp_waitany 12084 13.8 1.215 1.293 1.215 1.293 fft_wrap_pw1pw2_140 487 13.2 0.080 0.093 1.223 1.291 acc_transpose_blocks_kernels 54864 16.5 0.249 0.383 0.872 1.255 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.749 1.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.391000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.235584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1032117. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.153 41.289 41.290 qs_mol_dyn_low 1 2.0 0.003 0.005 40.729 40.864 qs_forces 11 3.9 0.013 0.036 40.598 40.607 qs_energies 11 4.9 0.010 0.043 38.806 38.820 scf_env_do_scf 11 5.9 0.001 0.001 32.818 32.818 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 30.001 30.003 dbcsr_multiply_generic 2286 12.5 0.100 0.108 22.211 22.625 qs_scf_new_mos 108 7.5 0.001 0.001 20.624 20.877 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.624 20.876 ot_scf_mini 108 9.5 0.003 0.003 19.702 19.880 velocity_verlet 10 3.0 0.013 0.062 19.141 19.154 multiply_cannon 2286 13.5 0.209 0.220 16.801 18.516 multiply_cannon_loop 2286 14.5 0.903 0.978 15.605 17.113 ot_mini 108 10.5 0.007 0.028 12.178 12.413 mp_waitall_1 217478 16.2 6.583 11.609 6.583 11.609 qs_ot_get_derivative 108 11.5 0.001 0.002 9.652 9.831 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.300 9.550 multiply_cannon_multrec 27432 15.5 1.959 4.541 6.136 9.078 rebuild_ks_matrix 119 8.3 0.000 0.000 7.420 7.561 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.055 7.420 7.561 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.560 6.689 dbcsr_mm_accdrv_process 47894 16.0 3.371 5.474 4.108 5.986 qs_ot_get_p 119 10.4 0.001 0.002 4.635 4.861 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.714 4.561 init_scf_run 11 5.9 0.000 0.001 4.490 4.490 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.490 4.490 sum_up_and_integrate 119 10.3 0.025 0.030 4.402 4.417 integrate_v_rspace 119 11.3 0.002 0.002 4.377 4.395 mp_sum_l 7207 12.9 2.331 4.221 2.331 4.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.104 4.203 apply_single 119 13.6 0.000 0.000 3.104 4.203 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.861 3.891 calculate_rho_elec 119 8.7 0.021 0.024 3.861 3.890 rs_pw_transfer 974 11.9 0.010 0.011 2.939 3.071 make_m2s 4572 13.5 0.052 0.054 2.739 2.981 qs_ot_p2m_diag 50 11.0 0.009 0.014 2.930 2.950 make_images 4572 14.5 0.202 0.239 2.653 2.893 multiply_cannon_sync_h2d 27432 15.5 2.154 2.869 2.154 2.869 calculate_first_density_matrix 1 7.0 0.000 0.002 2.810 2.813 init_scf_loop 11 6.9 0.000 0.002 2.790 2.793 calculate_dm_sparse 119 9.5 0.000 0.001 2.442 2.517 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.470 2.471 ot_diis_step 108 11.5 0.012 0.019 2.463 2.471 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.269 2.359 density_rs2pw 119 9.7 0.004 0.004 2.195 2.291 potential_pw2rs 119 12.3 0.006 0.007 2.147 2.172 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.065 2.066 cp_fm_redistribute_end 50 14.0 1.694 2.027 1.699 2.030 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.998 2.000 cp_fm_diag_elpa_base 50 14.0 0.321 1.956 0.329 1.988 grid_integrate_task_list 119 12.3 1.830 1.936 1.830 1.936 pw_transfer 1439 11.6 0.063 0.067 1.888 1.929 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.799 1.841 prepare_preconditioner 11 7.9 0.000 0.000 1.729 1.755 make_preconditioner 11 8.9 0.000 0.002 1.729 1.755 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.697 1.740 jit_kernel_multiply 7 16.1 0.685 1.678 0.685 1.678 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.613 1.669 make_images_data 4572 15.5 0.045 0.051 1.222 1.668 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.630 1.641 wfi_extrapolate 11 7.9 0.001 0.003 1.624 1.625 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.067 1.586 acc_transpose_blocks 27432 15.5 0.108 0.112 1.240 1.565 fft3d_ps 1201 14.6 0.493 0.545 1.506 1.543 mp_alltoall_d11v 2130 13.8 1.328 1.437 1.328 1.437 mp_allgather_i34 2286 14.5 0.637 1.420 0.637 1.420 fft_wrap_pw1pw2_140 487 13.2 0.075 0.081 1.343 1.385 grid_collocate_task_list 119 9.7 1.240 1.301 1.240 1.301 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.207 1.252 mp_sum_d 4129 12.0 0.709 1.204 0.709 1.204 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.041 1.042 make_images_sizes 4572 15.5 0.005 0.005 0.703 0.967 mp_alltoall_i44 4572 16.5 0.698 0.962 0.698 0.962 acc_transpose_blocks_kernels 27432 16.5 0.182 0.270 0.703 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.921 0.934 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.607 0.810 0.847 mp_alltoall_z22v 1201 16.6 0.760 0.842 0.760 0.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.290000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.909091, yerr=1.504813 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.194944E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.064 35.934 35.937 qs_mol_dyn_low 1 2.0 0.003 0.004 34.325 34.332 qs_forces 11 3.9 0.002 0.008 34.265 34.267 qs_energies 11 4.9 0.002 0.003 32.692 32.697 scf_env_do_scf 11 5.9 0.001 0.001 27.256 27.256 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.663 24.664 dbcsr_multiply_generic 2286 12.5 0.092 0.094 18.442 18.553 qs_scf_new_mos 108 7.5 0.001 0.001 16.706 16.736 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.706 16.735 ot_scf_mini 108 9.5 0.002 0.003 15.966 15.983 multiply_cannon 2286 13.5 0.197 0.204 14.034 15.439 velocity_verlet 10 3.0 0.001 0.002 15.314 15.315 multiply_cannon_loop 2286 14.5 0.639 0.667 13.185 14.527 ot_mini 108 10.5 0.001 0.001 10.528 10.545 qs_ot_get_derivative 108 11.5 0.001 0.002 8.985 9.006 multiply_cannon_multrec 18288 15.5 1.933 3.003 7.146 8.755 rebuild_ks_matrix 119 8.3 0.000 0.000 6.345 6.363 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.344 6.362 dbcsr_mm_accdrv_process 38222 16.0 3.978 5.835 5.127 5.891 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.608 5.625 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.434 5.029 mp_waitall_1 169478 16.3 3.493 4.890 3.493 4.890 init_scf_run 11 5.9 0.000 0.001 4.226 4.226 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.226 4.226 sum_up_and_integrate 119 10.3 0.030 0.032 3.968 3.972 integrate_v_rspace 119 11.3 0.003 0.004 3.938 3.946 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.028 3.862 apply_single 119 13.6 0.000 0.000 3.028 3.861 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.880 3.507 qs_ot_get_p 119 10.4 0.001 0.001 3.200 3.229 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.203 3.208 calculate_rho_elec 119 8.7 0.030 0.031 3.202 3.207 mp_sum_l 7207 12.9 2.184 3.091 2.184 3.091 calculate_first_density_matrix 1 7.0 0.029 0.230 3.008 3.010 jit_kernel_multiply 11 16.0 1.098 2.831 1.098 2.831 init_scf_loop 11 6.9 0.000 0.002 2.572 2.572 rs_pw_transfer 974 11.9 0.010 0.010 2.316 2.434 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.088 2.093 make_m2s 4572 13.5 0.045 0.045 1.892 2.075 calculate_dm_sparse 119 9.5 0.000 0.000 2.047 2.060 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.436 2.044 make_images 4572 14.5 0.192 0.204 1.808 1.989 density_rs2pw 119 9.7 0.004 0.004 1.802 1.958 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.881 1.911 grid_integrate_task_list 119 12.3 1.802 1.899 1.802 1.899 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.818 1.818 prepare_preconditioner 11 7.9 0.000 0.000 1.790 1.793 make_preconditioner 11 8.9 0.000 0.001 1.790 1.793 potential_pw2rs 119 12.3 0.007 0.008 1.753 1.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.639 1.722 pw_transfer 1439 11.6 0.063 0.066 1.694 1.703 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.604 1.615 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.591 1.599 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.581 1.581 multiply_cannon_sync_h2d 18288 15.5 1.401 1.574 1.401 1.574 cp_fm_redistribute_end 50 14.0 1.175 1.561 1.177 1.561 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.531 1.538 cp_fm_diag_elpa_base 50 14.0 0.368 1.493 0.383 1.535 ot_diis_step 108 11.5 0.014 0.032 1.521 1.522 acc_transpose_blocks 18288 15.5 0.075 0.076 1.289 1.447 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.401 1.407 create_qs_kind_set 1 2.0 0.001 0.002 1.342 1.353 read_qs_kind 2 3.0 0.012 0.023 1.342 1.353 parser_read_line 2807 4.0 0.001 0.001 1.330 1.345 parser_read_line_low 5 5.0 0.043 1.318 1.329 1.345 broadcast_input_information 5 6.0 0.000 0.000 1.287 1.343 mp_bcast_i 105 3.0 1.281 1.338 1.281 1.338 fft3d_ps 1201 14.6 0.502 0.517 1.290 1.300 grid_collocate_task_list 119 9.7 1.204 1.299 1.204 1.299 fft_wrap_pw1pw2_140 487 13.2 0.086 0.091 1.248 1.258 wfi_extrapolate 11 7.9 0.001 0.001 1.166 1.166 make_images_data 4572 15.5 0.045 0.048 0.854 1.054 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 0.845 0.994 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 0.983 0.986 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.729 0.950 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.908 0.933 make_basis_sm 11 9.8 0.000 0.000 0.835 0.866 dbcsr_complete_redistribute 329 12.2 0.093 0.105 0.696 0.825 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.807 0.808 mp_alltoall_d11v 2130 13.8 0.700 0.778 0.700 0.778 jit_kernel_transpose 5 15.6 0.635 0.774 0.635 0.774 cp_fm_cholesky_invert 11 10.9 0.753 0.757 0.753 0.757 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.643 0.739 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.937000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.363636, yerr=2.532434 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 553.263104E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.260 37.145 37.147 qs_mol_dyn_low 1 2.0 0.010 0.031 36.606 36.624 qs_forces 11 3.9 0.023 0.095 36.451 36.457 qs_energies 11 4.9 0.019 0.122 34.604 34.613 scf_env_do_scf 11 5.9 0.001 0.001 28.533 28.534 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.961 24.962 dbcsr_multiply_generic 2286 12.5 0.098 0.102 18.633 18.741 velocity_verlet 10 3.0 0.005 0.017 18.144 18.155 qs_scf_new_mos 108 7.5 0.001 0.001 16.573 16.628 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.573 16.627 ot_scf_mini 108 9.5 0.003 0.004 15.627 15.676 multiply_cannon 2286 13.5 0.236 0.274 14.785 15.228 multiply_cannon_loop 2286 14.5 0.937 0.970 13.778 14.128 ot_mini 108 10.5 0.001 0.001 9.459 9.527 multiply_cannon_multrec 27432 15.5 2.342 3.095 8.841 9.186 dbcsr_mm_accdrv_process 47916 15.9 5.407 7.085 6.404 7.770 qs_ot_get_derivative 108 11.5 0.001 0.002 7.628 7.680 rebuild_ks_matrix 119 8.3 0.000 0.000 6.636 6.700 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.018 6.635 6.700 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.903 5.960 init_scf_run 11 5.9 0.000 0.001 4.333 4.334 scf_env_initial_rho_setup 11 6.9 0.004 0.027 4.333 4.333 sum_up_and_integrate 119 10.3 0.035 0.039 3.870 3.880 integrate_v_rspace 119 11.3 0.003 0.003 3.834 3.846 qs_ot_get_p 119 10.4 0.001 0.001 3.526 3.601 init_scf_loop 11 6.9 0.000 0.002 3.549 3.551 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.403 3.434 calculate_rho_elec 119 8.7 0.040 0.046 3.402 3.433 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.844 3.261 calculate_first_density_matrix 1 7.0 0.000 0.001 2.911 2.919 mp_waitall_1 145218 16.4 2.349 2.908 2.349 2.908 prepare_preconditioner 11 7.9 0.000 0.000 2.686 2.695 make_preconditioner 11 8.9 0.000 0.001 2.686 2.695 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.278 2.617 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.059 2.521 apply_single 119 13.6 0.000 0.000 2.059 2.521 make_m2s 4572 13.5 0.054 0.057 2.355 2.459 make_images 4572 14.5 0.275 0.336 2.248 2.349 calculate_dm_sparse 119 9.5 0.000 0.000 2.256 2.310 rs_pw_transfer 974 11.9 0.009 0.010 2.192 2.302 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.172 2.182 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.034 2.061 jit_kernel_multiply 10 16.0 0.935 2.038 0.935 2.038 density_rs2pw 119 9.7 0.003 0.004 1.888 1.979 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.927 1.929 grid_integrate_task_list 119 12.3 1.826 1.905 1.826 1.905 pw_transfer 1439 11.6 0.063 0.067 1.859 1.890 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.850 1.851 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.769 1.803 ot_diis_step 108 11.5 0.013 0.014 1.787 1.787 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.722 1.739 mp_sum_l 7207 12.9 1.088 1.698 1.088 1.698 potential_pw2rs 119 12.3 0.009 0.010 1.645 1.652 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.586 1.587 cp_fm_redistribute_end 50 14.0 1.043 1.554 1.045 1.555 acc_transpose_blocks 27432 15.5 0.112 0.115 1.492 1.544 cp_fm_diag_elpa_base 50 14.0 0.486 1.482 0.507 1.522 fft3d_ps 1201 14.6 0.534 0.587 1.450 1.473 fft_wrap_pw1pw2_140 487 13.2 0.084 0.091 1.408 1.444 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.431 1.441 wfi_extrapolate 11 7.9 0.004 0.029 1.362 1.385 multiply_cannon_metrocomm3 27432 15.5 0.037 0.038 0.762 1.362 grid_collocate_task_list 119 9.7 1.221 1.319 1.221 1.319 qs_energies_init_hamiltonians 11 5.9 0.017 0.026 1.185 1.193 qs_ot_get_orbitals 108 10.5 0.000 0.001 1.131 1.153 cp_fm_upper_to_full 72 13.5 0.824 1.144 0.824 1.144 dbcsr_complete_redistribute 329 12.2 0.120 0.150 0.829 1.113 multiply_cannon_sync_h2d 27432 15.5 0.982 1.058 0.982 1.058 make_images_data 4572 15.5 0.045 0.048 0.925 1.043 hybrid_alltoall_any 4725 16.4 0.062 0.149 0.793 0.977 mp_alltoall_d11v 2130 13.8 0.791 0.955 0.791 0.955 acc_transpose_blocks_kernels 27432 16.5 0.268 0.278 0.860 0.904 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.614 0.894 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.871 cp_fm_cholesky_invert 11 10.9 0.837 0.841 0.837 0.841 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.826 0.832 mp_alltoall_z22v 1201 16.6 0.798 0.829 0.798 0.829 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.147000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.454545, yerr=2.387986 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 598.228992E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.121 30.312 30.312 qs_mol_dyn_low 1 2.0 0.003 0.003 29.260 29.337 qs_forces 11 3.9 0.002 0.002 28.852 28.853 qs_energies 11 4.9 0.002 0.005 27.143 27.145 scf_env_do_scf 11 5.9 0.000 0.001 22.081 22.081 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.200 19.201 velocity_verlet 10 3.0 0.347 0.348 14.700 14.703 dbcsr_multiply_generic 2286 12.5 0.090 0.092 12.793 12.884 qs_scf_new_mos 108 7.5 0.001 0.001 11.548 11.570 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.548 11.569 ot_scf_mini 108 9.5 0.002 0.002 10.875 10.897 multiply_cannon 2286 13.5 0.252 0.258 10.147 10.691 multiply_cannon_loop 2286 14.5 0.332 0.345 9.195 9.384 multiply_cannon_multrec 9144 15.5 1.817 2.121 6.256 6.518 rebuild_ks_matrix 119 8.3 0.000 0.000 6.253 6.276 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.252 6.276 ot_mini 108 10.5 0.001 0.001 6.128 6.157 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.614 5.635 qs_ot_get_derivative 108 11.5 0.001 0.001 4.826 4.848 dbcsr_mm_accdrv_process 12550 15.8 3.139 4.275 4.338 4.430 sum_up_and_integrate 119 10.3 0.038 0.041 3.625 3.637 integrate_v_rspace 119 11.3 0.003 0.003 3.587 3.601 init_scf_run 11 5.9 0.000 0.001 3.543 3.544 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.543 3.543 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.245 3.253 calculate_rho_elec 119 8.7 0.060 0.061 3.245 3.252 qs_ot_get_p 119 10.4 0.001 0.001 2.961 3.001 init_scf_loop 11 6.9 0.000 0.000 2.859 2.860 calculate_first_density_matrix 1 7.0 0.000 0.000 2.391 2.391 mp_waitall_1 121218 16.5 1.779 2.298 1.779 2.298 jit_kernel_multiply 10 15.8 1.161 2.046 1.161 2.046 make_m2s 4572 13.5 0.035 0.036 1.830 2.002 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.952 1.955 grid_integrate_task_list 119 12.3 1.845 1.938 1.845 1.938 make_images 4572 14.5 0.269 0.303 1.742 1.912 calculate_dm_sparse 119 9.5 0.000 0.000 1.787 1.805 rs_pw_transfer 974 11.9 0.008 0.009 1.726 1.804 pw_transfer 1439 11.6 0.064 0.066 1.772 1.788 density_rs2pw 119 9.7 0.003 0.004 1.672 1.758 prepare_preconditioner 11 7.9 0.000 0.000 1.747 1.750 make_preconditioner 11 8.9 0.000 0.000 1.747 1.750 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.743 1.744 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.733 1.733 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.681 1.697 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.683 1.695 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.632 1.659 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.560 1.569 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.439 1.440 cp_fm_redistribute_end 50 14.0 0.716 1.416 0.718 1.417 potential_pw2rs 119 12.3 0.010 0.011 1.403 1.414 cp_fm_diag_elpa_base 50 14.0 0.652 1.337 0.697 1.395 grid_collocate_task_list 119 9.7 1.272 1.369 1.272 1.369 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.352 1.368 fft3d_ps 1201 14.6 0.540 0.552 1.348 1.364 qs_energies_init_hamiltonians 11 5.9 0.043 0.071 1.269 1.297 ot_diis_step 108 11.5 0.013 0.013 1.286 1.286 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.209 1.214 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.157 1.181 apply_single 119 13.6 0.000 0.000 1.157 1.181 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.165 1.176 wfi_extrapolate 11 7.9 0.001 0.001 1.107 1.107 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.793 1.069 make_images_data 4572 15.5 0.038 0.041 0.844 1.065 acc_transpose_blocks 9144 15.5 0.039 0.040 0.976 0.983 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.872 0.928 mp_alltoall_d11v 2130 13.8 0.804 0.903 0.804 0.903 cp_fm_cholesky_invert 11 10.9 0.873 0.876 0.873 0.876 multiply_cannon_sync_h2d 9144 15.5 0.701 0.775 0.701 0.775 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.761 0.764 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.730 0.740 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.733 0.737 create_qs_kind_set 1 2.0 0.001 0.002 0.726 0.729 read_qs_kind 2 3.0 0.009 0.013 0.725 0.728 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.671 0.719 parser_read_line 2807 4.0 0.001 0.001 0.716 0.719 parser_read_line_low 5 5.0 0.045 0.704 0.716 0.719 broadcast_input_information 5 6.0 0.000 0.000 0.670 0.717 mp_bcast_i 105 3.0 0.663 0.709 0.663 0.709 mp_alltoall_z22v 1201 16.6 0.681 0.709 0.681 0.709 mp_allgather_i34 2286 14.5 0.261 0.679 0.261 0.679 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.318 0.657 jit_kernel_transpose 5 15.6 0.616 0.620 0.616 0.620 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.312000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.090909, yerr=4.481366 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 745.918464E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.074 0.088 41.159 41.160 qs_mol_dyn_low 1 2.0 0.003 0.003 40.707 40.714 qs_forces 11 3.9 0.001 0.002 40.647 40.647 qs_energies 11 4.9 0.001 0.002 38.713 38.716 scf_env_do_scf 11 5.9 0.001 0.001 32.794 32.794 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.085 25.087 velocity_verlet 10 3.0 0.002 0.002 22.650 22.656 dbcsr_multiply_generic 2286 12.5 0.099 0.101 18.242 18.497 qs_scf_new_mos 108 7.5 0.001 0.001 16.232 16.327 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.231 16.327 multiply_cannon 2286 13.5 0.300 0.305 14.287 15.386 ot_scf_mini 108 9.5 0.002 0.002 15.153 15.251 multiply_cannon_loop 2286 14.5 0.344 0.349 13.045 14.174 multiply_cannon_multrec 9144 15.5 3.551 5.264 9.181 9.734 ot_mini 108 10.5 0.001 0.001 9.311 9.424 init_scf_loop 11 6.9 0.000 0.000 7.679 7.682 dbcsr_mm_accdrv_process 12550 15.8 4.276 5.553 5.505 7.453 qs_ot_get_derivative 108 11.5 0.001 0.001 7.309 7.407 rebuild_ks_matrix 119 8.3 0.000 0.000 6.803 6.943 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.802 6.943 prepare_preconditioner 11 7.9 0.000 0.000 6.763 6.776 make_preconditioner 11 8.9 0.000 0.000 6.763 6.776 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.328 6.653 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.145 6.272 cp_fm_upper_to_full 72 14.2 3.166 4.544 3.166 4.544 mp_waitall_1 97218 16.6 2.614 4.056 2.614 4.056 init_scf_run 11 5.9 0.000 0.001 3.912 3.912 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.912 3.912 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.670 3.675 calculate_rho_elec 119 8.7 0.118 0.121 3.669 3.674 sum_up_and_integrate 119 10.3 0.064 0.066 3.663 3.668 integrate_v_rspace 119 11.3 0.003 0.004 3.598 3.604 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.925 3.508 qs_ot_get_p 119 10.4 0.001 0.001 3.135 3.270 dbcsr_complete_redistribute 329 12.2 0.290 0.293 1.981 2.821 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.371 2.775 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.321 2.606 apply_single 119 13.6 0.000 0.000 2.321 2.606 calculate_first_density_matrix 1 7.0 0.000 0.000 2.504 2.506 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.671 2.499 make_m2s 4572 13.5 0.038 0.038 2.257 2.405 calculate_dm_sparse 119 9.5 0.000 0.000 2.303 2.324 make_images 4572 14.5 0.356 0.386 2.137 2.285 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.430 2.251 mp_alltoall_i22 627 13.8 1.406 2.196 1.406 2.196 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.081 2.082 pw_transfer 1439 11.6 0.066 0.067 2.034 2.038 grid_integrate_task_list 119 12.3 2.008 2.027 2.008 2.027 ot_diis_step 108 11.5 0.014 0.015 1.979 1.980 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 1.938 1.943 jit_kernel_multiply 8 15.7 1.203 1.940 1.203 1.940 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.912 1.914 mp_sum_l 7207 12.9 1.161 1.883 1.161 1.883 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.822 1.867 density_rs2pw 119 9.7 0.003 0.003 1.785 1.798 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.742 1.742 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.667 1.716 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.642 1.643 fft_wrap_pw1pw2_140 487 13.2 0.087 0.088 1.610 1.617 fft3d_ps 1201 14.6 0.566 0.576 1.571 1.577 grid_collocate_task_list 119 9.7 1.446 1.463 1.446 1.463 cp_fm_cholesky_invert 11 10.9 1.411 1.414 1.411 1.414 rs_pw_transfer 974 11.9 0.009 0.009 1.377 1.403 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.372 1.380 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.355 1.355 cp_fm_diag_elpa_base 50 14.0 1.209 1.263 1.353 1.353 wfi_extrapolate 11 7.9 0.001 0.001 1.351 1.351 hybrid_alltoall_any 4725 16.4 0.087 0.149 1.098 1.319 make_images_data 4572 15.5 0.042 0.045 1.039 1.244 potential_pw2rs 119 12.3 0.014 0.015 1.200 1.202 mp_alltoall_d11v 2130 13.8 1.137 1.170 1.137 1.170 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.123 1.141 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.082 1.095 multiply_cannon_sync_h2d 9144 15.5 1.040 1.043 1.040 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.985 1.017 qs_create_task_list 11 7.9 0.000 0.001 0.944 0.955 generate_qs_task_list 11 8.9 0.374 0.393 0.944 0.954 acc_transpose_blocks 9144 15.5 0.038 0.039 0.899 0.903 mp_alltoall_z22v 1201 16.6 0.869 0.889 0.869 0.889 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.869 0.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.160000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.545455, yerr=13.479706 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.162560E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1508724. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.030 84.641 84.642 qs_mol_dyn_low 1 2.0 0.003 0.003 83.057 83.067 qs_forces 11 3.9 0.002 0.003 82.976 82.976 qs_energies 11 4.9 0.002 0.003 80.161 80.175 scf_env_do_scf 11 5.9 0.001 0.001 70.989 70.992 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.389 65.389 dbcsr_multiply_generic 2055 12.4 0.102 0.104 52.438 52.717 qs_scf_new_mos 99 7.5 0.000 0.001 48.251 48.379 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.250 48.379 ot_scf_mini 99 9.5 0.002 0.002 45.792 45.917 multiply_cannon 2055 13.4 0.181 0.188 42.697 43.466 multiply_cannon_loop 2055 14.4 1.553 1.583 41.718 42.507 velocity_verlet 10 3.0 0.009 0.021 41.994 41.994 ot_mini 99 10.5 0.001 0.001 27.655 27.783 qs_ot_get_derivative 99 11.5 0.001 0.001 20.815 20.950 multiply_cannon_multrec 49320 15.4 12.134 13.089 17.229 17.939 rebuild_ks_matrix 110 8.3 0.000 0.001 14.468 14.582 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 14.467 14.582 mp_waitall_1 241148 16.1 11.984 12.879 11.984 12.879 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.728 12.826 multiply_cannon_sync_h2d 49320 15.4 9.936 10.712 9.936 10.712 qs_ot_get_p 110 10.4 0.001 0.001 9.519 9.708 multiply_cannon_metrocomm3 49320 15.4 0.079 0.085 7.018 8.171 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.185 7.693 apply_single 110 13.6 0.000 0.001 7.185 7.693 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.954 7.511 init_scf_run 11 5.9 0.000 0.001 7.142 7.142 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.142 7.142 sum_up_and_integrate 110 10.3 0.038 0.044 7.049 7.062 integrate_v_rspace 110 11.3 0.003 0.003 7.011 7.034 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.759 6.828 ot_diis_step 99 11.5 0.005 0.005 6.573 6.575 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.358 6.497 calculate_rho_elec 110 8.6 0.020 0.024 6.358 6.497 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.253 6.288 mp_sum_l 6514 12.8 5.283 6.228 5.283 6.228 init_scf_loop 11 6.9 0.000 0.000 5.572 5.572 dbcsr_mm_accdrv_process 87628 16.1 2.054 2.161 4.975 5.286 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.123 5.123 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.622 4.623 cp_fm_redistribute_end 48 14.0 4.026 4.597 4.030 4.597 cp_fm_diag_elpa_base 48 14.0 0.561 4.503 0.564 4.528 rs_pw_transfer 902 11.9 0.013 0.014 3.925 4.125 make_m2s 4110 13.4 0.061 0.065 4.002 4.103 calculate_dm_sparse 110 9.5 0.000 0.001 3.920 4.042 wfi_extrapolate 11 7.9 0.001 0.001 4.021 4.021 make_images 4110 14.4 0.179 0.194 3.906 4.013 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.704 3.784 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.591 3.595 density_rs2pw 110 9.6 0.004 0.004 3.428 3.591 prepare_preconditioner 11 7.9 0.000 0.000 3.424 3.443 make_preconditioner 11 8.9 0.000 0.000 3.424 3.443 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.340 3.406 grid_integrate_task_list 110 12.3 3.242 3.384 3.242 3.384 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.231 3.292 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.208 3.250 calculate_first_density_matrix 1 7.0 0.000 0.000 3.032 3.041 pw_transfer 1331 11.6 0.054 0.065 2.894 2.965 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.807 2.880 jit_kernel_multiply 13 15.9 2.639 2.668 2.639 2.668 potential_pw2rs 110 12.3 0.007 0.007 2.631 2.658 mp_alltoall_d11v 2046 13.8 2.142 2.554 2.142 2.554 fft_wrap_pw1pw2_140 451 13.1 0.169 0.191 2.359 2.431 fft3d_ps 1111 14.6 0.743 0.831 2.344 2.412 acc_transpose_blocks 49320 15.4 0.216 0.227 2.208 2.302 grid_collocate_task_list 110 9.6 2.084 2.189 2.084 2.189 mp_sum_d 3883 11.9 1.452 2.035 1.452 2.035 mp_waitany 14300 13.8 1.866 2.031 1.866 2.031 make_images_data 4110 15.4 0.044 0.047 1.811 1.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.880 1.899 cp_fm_cholesky_invert 11 10.9 1.863 1.867 1.863 1.867 hybrid_alltoall_any 4261 16.3 0.083 0.481 1.564 1.825 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.740 1.772 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.642000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=474.909091, yerr=2.108621 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 586.035200E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 3652960. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.069 70.985 70.991 qs_mol_dyn_low 1 2.0 0.008 0.040 70.055 70.065 qs_forces 11 3.9 0.007 0.012 69.960 69.966 qs_energies 11 4.9 0.012 0.088 66.641 66.651 scf_env_do_scf 11 5.9 0.001 0.001 56.458 56.462 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.587 48.590 dbcsr_multiply_generic 2055 12.4 0.112 0.116 39.229 39.456 velocity_verlet 10 3.0 0.001 0.002 36.059 36.064 multiply_cannon 2055 13.4 0.226 0.249 32.593 33.798 qs_scf_new_mos 99 7.5 0.001 0.001 33.124 33.275 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.123 33.275 multiply_cannon_loop 2055 14.4 0.931 0.953 31.253 32.255 ot_scf_mini 99 9.5 0.003 0.005 31.463 31.608 ot_mini 99 10.5 0.001 0.001 18.565 18.721 multiply_cannon_multrec 24660 15.4 7.667 9.650 14.818 16.635 rebuild_ks_matrix 110 8.3 0.000 0.000 13.390 13.518 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 13.390 13.518 qs_ot_get_derivative 99 11.5 0.001 0.002 12.694 12.842 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.806 11.923 mp_waitall_1 186928 16.3 7.845 10.600 7.845 10.600 multiply_cannon_sync_h2d 24660 15.4 7.014 8.035 7.014 8.035 multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.331 7.879 init_scf_loop 11 6.9 0.000 0.002 7.838 7.849 init_scf_run 11 5.9 0.000 0.001 7.504 7.505 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.503 7.504 dbcsr_mm_accdrv_process 52282 16.1 5.012 6.351 6.991 7.356 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.526 7.311 apply_single 110 13.6 0.000 0.001 6.526 7.311 qs_ot_get_p 110 10.4 0.001 0.001 6.270 6.454 sum_up_and_integrate 110 10.3 0.053 0.061 6.379 6.392 integrate_v_rspace 110 11.3 0.002 0.003 6.326 6.338 prepare_preconditioner 11 7.9 0.000 0.000 5.825 5.846 make_preconditioner 11 8.9 0.000 0.001 5.825 5.846 ot_diis_step 99 11.5 0.010 0.013 5.819 5.820 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.887 5.614 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.565 5.575 calculate_rho_elec 110 8.6 0.039 0.047 5.564 5.574 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.406 5.562 make_m2s 4110 13.4 0.057 0.059 4.110 4.594 make_images 4110 14.4 0.403 0.448 4.006 4.487 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.344 4.368 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.271 4.272 calculate_first_density_matrix 1 7.0 0.000 0.003 3.932 3.936 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.902 3.903 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.865 3.899 wfi_extrapolate 11 7.9 0.001 0.003 3.483 3.484 calculate_dm_sparse 110 9.5 0.001 0.001 3.345 3.376 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.348 3.350 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.242 3.331 cp_fm_redistribute_end 48 14.0 2.495 3.319 2.497 3.320 grid_integrate_task_list 110 12.3 3.144 3.306 3.144 3.306 cp_fm_diag_elpa_base 48 14.0 0.786 3.197 0.819 3.282 pw_transfer 1331 11.6 0.065 0.072 3.106 3.242 rs_pw_transfer 902 11.9 0.012 0.014 2.991 3.165 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.000 3.132 density_rs2pw 110 9.6 0.004 0.004 2.918 3.080 jit_kernel_multiply 11 16.3 1.635 2.855 1.635 2.855 cp_fm_cholesky_invert 11 10.9 2.751 2.758 2.751 2.758 hybrid_alltoall_any 4261 16.3 0.103 0.442 1.982 2.735 make_images_data 4110 15.4 0.047 0.052 2.232 2.704 fft_wrap_pw1pw2_140 451 13.1 0.201 0.218 2.509 2.641 mp_sum_l 6514 12.8 1.941 2.630 1.941 2.630 fft3d_ps 1111 14.6 1.073 1.263 2.355 2.480 potential_pw2rs 110 12.3 0.009 0.009 2.299 2.313 grid_collocate_task_list 110 9.6 2.120 2.262 2.120 2.262 mp_alltoall_d11v 2046 13.8 1.749 2.044 1.749 2.044 acc_transpose_blocks 24660 15.4 0.108 0.113 1.947 2.029 qs_energies_init_hamiltonians 11 5.9 0.014 0.028 2.016 2.026 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.977 1.997 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.917 1.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.751 1.765 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.785 1.712 mp_allgather_i34 2055 14.4 0.663 1.598 0.663 1.598 mp_irecv_dv 57340 16.2 0.661 1.593 0.661 1.593 dbcsr_complete_redistribute 325 12.2 0.254 0.318 1.248 1.517 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.375 1.477 mp_waitany 10164 13.8 1.248 1.430 1.248 1.430 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.991000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.952020 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 658.264064E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.101 64.728 64.729 qs_mol_dyn_low 1 2.0 0.004 0.006 64.257 64.278 qs_forces 11 3.9 0.003 0.008 64.175 64.177 qs_energies 11 4.9 0.002 0.003 60.879 60.884 scf_env_do_scf 11 5.9 0.000 0.001 51.438 51.438 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.951 41.952 velocity_verlet 10 3.0 0.002 0.002 34.277 34.279 dbcsr_multiply_generic 2055 12.4 0.107 0.110 30.465 30.776 qs_scf_new_mos 99 7.5 0.001 0.001 26.893 26.976 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.892 26.975 ot_scf_mini 99 9.5 0.004 0.009 25.616 25.731 multiply_cannon 2055 13.4 0.212 0.224 23.442 24.530 multiply_cannon_loop 2055 14.4 0.621 0.636 22.064 23.130 ot_mini 99 10.5 0.001 0.001 14.403 14.524 rebuild_ks_matrix 110 8.3 0.000 0.001 12.592 12.712 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.018 12.592 12.712 multiply_cannon_multrec 16440 15.4 3.969 5.016 10.396 11.314 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.082 11.192 mp_waitall_1 146766 16.3 8.034 11.116 8.034 11.116 qs_ot_get_derivative 99 11.5 0.001 0.002 9.812 9.925 init_scf_loop 11 6.9 0.000 0.000 9.443 9.444 prepare_preconditioner 11 7.9 0.000 0.000 7.400 7.425 make_preconditioner 11 8.9 0.000 0.000 7.400 7.425 multiply_cannon_metrocomm3 16440 15.4 0.042 0.043 4.514 7.351 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.699 7.066 init_scf_run 11 5.9 0.000 0.001 6.921 6.922 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.921 6.922 sum_up_and_integrate 110 10.3 0.061 0.063 6.776 6.791 integrate_v_rspace 110 11.3 0.003 0.003 6.715 6.731 qs_ot_get_p 110 10.4 0.001 0.001 6.444 6.581 dbcsr_mm_accdrv_process 34862 16.1 5.045 5.899 6.282 6.481 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.834 5.975 calculate_rho_elec 110 8.6 0.058 0.058 5.833 5.974 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.081 5.527 apply_single 110 13.6 0.000 0.000 5.080 5.526 make_m2s 4110 13.4 0.050 0.052 4.581 5.020 make_images 4110 14.4 0.395 0.512 4.468 4.906 ot_diis_step 99 11.5 0.011 0.015 4.548 4.548 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.384 4.389 multiply_cannon_sync_h2d 16440 15.4 3.640 4.215 3.640 4.215 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.999 4.000 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.304 3.979 calculate_first_density_matrix 1 7.0 0.000 0.002 3.700 3.707 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.547 3.549 rs_pw_transfer 902 11.9 0.011 0.012 3.195 3.425 grid_integrate_task_list 110 12.3 3.181 3.403 3.181 3.403 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.379 3.382 pw_transfer 1331 11.6 0.065 0.071 3.344 3.352 cp_fm_redistribute_end 48 14.0 2.102 3.340 2.105 3.341 density_rs2pw 110 9.6 0.004 0.004 3.114 3.335 cp_fm_diag_elpa_base 48 14.0 1.170 3.176 1.230 3.285 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.237 3.247 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.172 3.224 wfi_extrapolate 11 7.9 0.001 0.003 3.133 3.134 make_images_data 4110 15.4 0.044 0.048 2.599 3.109 cp_fm_cholesky_invert 11 10.9 3.098 3.105 3.098 3.105 hybrid_alltoall_any 4261 16.3 0.106 0.379 2.262 2.985 calculate_dm_sparse 110 9.5 0.001 0.001 2.892 2.924 fft_wrap_pw1pw2_140 451 13.1 0.209 0.212 2.656 2.667 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.575 2.635 mp_sum_l 6514 12.8 1.930 2.621 1.930 2.621 potential_pw2rs 110 12.3 0.011 0.011 2.566 2.575 fft3d_ps 1111 14.6 1.064 1.079 2.552 2.563 grid_collocate_task_list 110 9.6 2.173 2.363 2.173 2.363 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.858 2.324 mp_alltoall_d11v 2046 13.8 1.956 2.264 1.956 2.264 mp_irecv_dv 48980 15.7 0.789 2.203 0.789 2.203 jit_kernel_multiply 8 16.5 0.854 2.181 0.854 2.181 dbcsr_complete_redistribute 325 12.2 0.322 0.378 1.603 2.070 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.022 2.023 cp_fm_upper_to_full 70 13.6 1.401 1.892 1.401 1.892 mp_allgather_i34 2055 14.4 0.697 1.863 0.697 1.863 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.822 1.836 cp_fm_cholesky_decompose 22 10.9 1.753 1.769 1.753 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.717 1.732 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.081 1.530 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.355 1.506 mp_waitany 17072 13.8 1.255 1.504 1.255 1.504 acc_transpose_blocks 16440 15.4 0.074 0.076 1.434 1.469 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.374 1.384 mp_alltoall_z22v 1111 16.6 1.275 1.300 1.275 1.300 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=64.729000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.363636, yerr=7.547097 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 724.369408E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.093 0.385 67.333 67.333 qs_mol_dyn_low 1 2.0 0.003 0.005 66.692 66.702 qs_forces 11 3.9 0.008 0.052 66.615 66.622 qs_energies 11 4.9 0.018 0.025 63.135 63.138 scf_env_do_scf 11 5.9 0.001 0.001 54.305 54.308 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 42.306 42.309 velocity_verlet 10 3.0 0.001 0.002 37.645 37.647 dbcsr_multiply_generic 2055 12.4 0.114 0.121 30.951 31.244 qs_scf_new_mos 99 7.5 0.001 0.001 27.759 27.857 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.758 27.856 ot_scf_mini 99 9.5 0.003 0.004 26.121 26.235 multiply_cannon 2055 13.4 0.245 0.268 23.393 24.450 multiply_cannon_loop 2055 14.4 0.883 0.904 21.981 22.689 ot_mini 99 10.5 0.037 0.295 15.351 15.465 multiply_cannon_multrec 24660 15.4 4.172 6.632 12.972 14.375 rebuild_ks_matrix 110 8.3 0.000 0.000 12.066 12.182 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 12.065 12.182 init_scf_loop 11 6.9 0.000 0.002 11.955 11.975 qs_ot_get_derivative 99 11.5 0.001 0.002 10.757 10.854 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.633 10.737 prepare_preconditioner 11 7.9 0.000 0.000 10.209 10.226 make_preconditioner 11 8.9 0.000 0.001 10.208 10.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.408 9.874 dbcsr_mm_accdrv_process 52304 16.0 6.814 9.056 8.651 9.696 mp_waitall_1 126806 16.4 4.941 7.289 4.941 7.289 sum_up_and_integrate 110 10.3 0.068 0.072 6.455 6.472 integrate_v_rspace 110 11.3 0.003 0.003 6.387 6.403 init_scf_run 11 5.9 0.000 0.001 5.963 5.963 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.963 5.963 qs_ot_get_p 110 10.4 0.001 0.002 5.788 5.935 make_m2s 4110 13.4 0.059 0.061 5.565 5.866 make_images 4110 14.4 0.583 0.704 5.424 5.721 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.697 5.707 calculate_rho_elec 110 8.6 0.077 0.081 5.697 5.706 cp_fm_upper_to_full 70 13.8 3.327 4.739 3.327 4.739 ot_diis_step 99 11.5 0.022 0.098 4.507 4.545 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.324 4.470 apply_single 110 13.6 0.000 0.000 4.324 4.469 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.938 3.992 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.933 3.947 dbcsr_complete_redistribute 325 12.2 0.419 0.467 2.763 3.907 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.709 3.825 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.453 3.454 grid_integrate_task_list 110 12.3 3.260 3.432 3.260 3.432 multiply_cannon_sync_h2d 24660 15.4 3.196 3.420 3.196 3.420 pw_transfer 1331 11.6 0.065 0.073 3.339 3.371 calculate_dm_sparse 110 9.5 0.001 0.001 3.349 3.370 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.190 3.326 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.234 3.269 make_images_data 4110 15.4 0.046 0.050 2.797 3.134 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.037 3.094 hybrid_alltoall_any 4261 16.3 0.121 0.462 2.419 3.059 wfi_extrapolate 11 7.9 0.001 0.002 3.021 3.022 density_rs2pw 110 9.6 0.004 0.004 2.848 3.020 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.907 2.909 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.791 2.900 cp_fm_redistribute_end 48 14.0 1.449 2.876 1.451 2.877 cp_fm_cholesky_invert 11 10.9 2.849 2.859 2.849 2.859 mp_alltoall_i22 605 13.7 1.680 2.857 1.680 2.857 calculate_first_density_matrix 1 7.0 0.000 0.002 2.847 2.852 cp_fm_diag_elpa_base 48 14.0 1.343 2.736 1.423 2.849 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.837 2.838 fft_wrap_pw1pw2_140 451 13.1 0.202 0.212 2.732 2.771 rs_pw_transfer 902 11.9 0.011 0.011 2.590 2.770 jit_kernel_multiply 13 15.8 1.509 2.770 1.509 2.770 fft3d_ps 1111 14.6 1.065 1.098 2.536 2.564 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.436 2.478 grid_collocate_task_list 110 9.6 2.222 2.394 2.222 2.394 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.336 2.336 potential_pw2rs 110 12.3 0.012 0.013 2.214 2.230 mp_alltoall_d11v 2046 13.8 1.895 2.212 1.895 2.212 mp_sum_l 6514 12.8 1.346 1.978 1.346 1.978 acc_transpose_blocks 24660 15.4 0.104 0.106 1.846 1.966 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.950 1.963 cp_fm_cholesky_decompose 22 10.9 1.755 1.812 1.755 1.812 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.728 1.765 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.602 1.710 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.682 1.693 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.841 1.592 mp_allgather_i34 2055 14.4 0.514 1.521 0.514 1.521 mp_irecv_dv 62702 16.1 0.744 1.517 0.744 1.517 mp_waitany 13376 13.8 1.129 1.384 1.129 1.384 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.267 1.375 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.333000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.000000, yerr=8.146388 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 834.678784E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.576 0.602 57.595 57.596 qs_mol_dyn_low 1 2.0 0.003 0.003 56.322 56.331 qs_forces 11 3.9 0.002 0.002 56.249 56.250 qs_energies 11 4.9 0.011 0.020 52.621 52.627 scf_env_do_scf 11 5.9 0.001 0.001 43.356 43.357 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.508 35.509 velocity_verlet 10 3.0 0.015 0.015 30.890 30.893 dbcsr_multiply_generic 2055 12.4 0.194 0.203 23.735 23.853 qs_scf_new_mos 99 7.5 0.001 0.001 21.148 21.187 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.147 21.186 ot_scf_mini 99 9.5 0.002 0.003 19.901 19.925 multiply_cannon 2055 13.4 0.247 0.260 17.937 19.373 multiply_cannon_loop 2055 14.4 0.323 0.337 16.533 16.853 rebuild_ks_matrix 110 8.3 0.000 0.000 11.600 11.622 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.600 11.621 ot_mini 99 10.5 0.001 0.001 10.572 10.596 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.346 10.363 multiply_cannon_multrec 8220 15.4 3.274 4.554 7.974 8.821 mp_waitall_1 106626 16.5 6.278 7.941 6.278 7.941 init_scf_loop 11 6.9 0.000 0.000 7.801 7.803 qs_ot_get_derivative 99 11.5 0.001 0.001 6.753 6.778 sum_up_and_integrate 110 10.3 0.080 0.082 6.241 6.268 integrate_v_rspace 110 11.3 0.003 0.003 6.161 6.189 prepare_preconditioner 11 7.9 0.000 0.000 6.140 6.143 make_preconditioner 11 8.9 0.000 0.000 6.140 6.143 init_scf_run 11 5.9 0.000 0.001 6.014 6.014 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.014 6.014 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.722 5.792 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.733 5.746 calculate_rho_elec 110 8.6 0.115 0.115 5.732 5.745 dbcsr_mm_accdrv_process 17442 15.9 3.062 3.956 4.570 5.545 qs_ot_get_p 110 10.4 0.001 0.001 5.396 5.419 make_m2s 4110 13.4 0.039 0.040 4.379 4.702 make_images 4110 14.4 0.643 0.695 4.250 4.573 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 2.953 4.340 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.924 3.928 ot_diis_step 99 11.5 0.012 0.012 3.794 3.794 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.701 3.734 apply_single 110 13.6 0.000 0.000 3.701 3.734 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.618 3.618 grid_integrate_task_list 110 12.3 3.356 3.504 3.356 3.504 pw_transfer 1331 11.6 0.065 0.070 3.329 3.340 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.223 3.238 calculate_first_density_matrix 1 7.0 0.000 0.000 3.215 3.216 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.085 3.086 cp_fm_redistribute_end 48 14.0 0.781 3.054 0.786 3.054 cp_fm_diag_elpa_base 48 14.0 2.081 2.853 2.261 3.020 cp_fm_cholesky_invert 11 10.9 2.990 2.994 2.990 2.994 multiply_cannon_sync_h2d 8220 15.4 2.921 2.991 2.921 2.991 density_rs2pw 110 9.6 0.004 0.004 2.756 2.945 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.916 2.918 make_images_data 4110 15.4 0.038 0.043 2.453 2.907 calculate_dm_sparse 110 9.5 0.001 0.001 2.791 2.841 hybrid_alltoall_any 4261 16.3 0.200 0.867 2.351 2.801 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.777 2.778 fft_wrap_pw1pw2_140 451 13.1 0.212 0.214 2.735 2.749 wfi_extrapolate 11 7.9 0.001 0.001 2.710 2.710 rs_pw_transfer 902 11.9 0.010 0.011 2.285 2.513 grid_collocate_task_list 110 9.6 2.332 2.493 2.332 2.493 fft3d_ps 1111 14.6 1.117 1.142 2.480 2.492 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.445 2.458 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.994 2.007 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 1.998 potential_pw2rs 110 12.3 0.015 0.016 1.987 1.995 mp_alltoall_d11v 2046 13.8 1.667 1.861 1.667 1.861 jit_kernel_multiply 8 15.6 1.205 1.854 1.205 1.854 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.830 1.843 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.749 1.762 cp_fm_cholesky_decompose 22 10.9 1.718 1.734 1.718 1.734 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.583 1.714 mp_allgather_i34 2055 14.4 0.586 1.707 0.586 1.707 dbcsr_complete_redistribute 325 12.2 0.611 0.687 1.583 1.676 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.587 1.592 qs_create_task_list 11 7.9 0.028 0.035 1.285 1.384 generate_qs_task_list 11 8.9 0.379 0.447 1.256 1.350 mp_waitany 9240 13.8 1.083 1.341 1.083 1.341 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.596000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=790.000000, yerr=11.289577 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/14/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 1.612391E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1464624 0.0% 0.0% 100.0% average stack size 0.0 0.0 672.0 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 1.316016E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.065 85.891 85.892 qs_mol_dyn_low 1 2.0 0.003 0.003 85.369 85.378 qs_forces 11 3.9 0.040 0.086 85.284 85.284 qs_energies 11 4.9 0.056 0.068 81.208 81.242 scf_env_do_scf 11 5.9 0.001 0.001 70.428 70.428 velocity_verlet 10 3.0 0.002 0.002 54.462 54.471 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.134 42.136 dbcsr_multiply_generic 2055 12.4 0.118 0.120 28.550 28.705 init_scf_loop 11 6.9 0.000 0.000 28.223 28.227 prepare_preconditioner 11 7.9 0.000 0.000 26.318 26.329 make_preconditioner 11 8.9 0.000 0.000 26.318 26.329 qs_scf_new_mos 99 7.5 0.001 0.001 25.984 26.055 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.983 26.055 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.533 25.786 ot_scf_mini 99 9.5 0.002 0.002 24.225 24.281 multiply_cannon 2055 13.4 0.346 0.361 21.490 22.075 multiply_cannon_loop 2055 14.4 0.341 0.344 19.755 20.153 cp_fm_upper_to_full 70 14.2 12.702 18.201 12.702 18.201 ot_mini 99 10.5 0.001 0.001 13.455 13.523 rebuild_ks_matrix 110 8.3 0.001 0.001 12.954 13.034 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 12.953 13.034 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.784 11.856 dbcsr_complete_redistribute 325 12.2 1.024 1.043 7.323 10.483 multiply_cannon_multrec 8220 15.4 4.359 4.532 9.843 10.000 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.337 9.493 qs_ot_get_derivative 99 11.5 0.001 0.001 8.910 8.965 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.770 8.896 mp_alltoall_i22 605 13.7 5.403 8.588 5.403 8.588 mp_waitall_1 87304 16.6 7.523 8.382 7.523 8.382 sum_up_and_integrate 110 10.3 0.151 0.152 6.539 6.555 integrate_v_rspace 110 11.3 0.004 0.004 6.388 6.404 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.355 6.388 calculate_rho_elec 110 8.6 0.227 0.227 6.354 6.388 init_scf_run 11 5.9 0.000 0.001 6.296 6.296 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.296 6.296 qs_ot_get_p 110 10.4 0.001 0.001 5.656 5.724 make_m2s 4110 13.4 0.043 0.044 5.238 5.683 dbcsr_mm_accdrv_process 11614 15.7 3.300 3.652 5.341 5.632 make_images 4110 14.4 0.882 0.919 5.051 5.497 cp_fm_cholesky_invert 11 10.9 5.329 5.333 5.329 5.333 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.589 5.140 apply_single 110 13.6 0.000 0.000 4.588 5.140 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.554 4.815 ot_diis_step 99 11.5 0.016 0.016 4.519 4.520 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.101 4.110 multiply_cannon_sync_h2d 8220 15.4 3.946 3.949 3.946 3.949 qs_energies_init_hamiltonians 11 5.9 0.043 0.067 3.827 3.862 grid_integrate_task_list 110 12.3 3.659 3.719 3.659 3.719 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.652 3.653 pw_transfer 1331 11.6 0.073 0.074 3.618 3.625 hybrid_alltoall_any 4261 16.3 0.256 0.552 2.884 3.535 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.502 3.509 make_images_data 4110 15.4 0.041 0.044 2.843 3.442 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.873 3.336 wfi_extrapolate 11 7.9 0.001 0.001 3.188 3.188 calculate_dm_sparse 110 9.5 0.001 0.001 3.157 3.188 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.165 3.167 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.045 3.045 cp_fm_diag_elpa_base 48 14.0 2.508 2.703 3.043 3.043 fft_wrap_pw1pw2_140 451 13.1 0.215 0.217 3.034 3.042 calculate_first_density_matrix 1 7.0 0.000 0.000 3.004 3.006 density_rs2pw 110 9.6 0.004 0.004 2.877 2.891 fft3d_ps 1111 14.6 1.261 1.270 2.710 2.715 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.651 2.679 grid_collocate_task_list 110 9.6 2.628 2.650 2.628 2.650 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.376 2.408 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.258 2.371 rs_pw_transfer 902 11.9 0.011 0.011 2.119 2.190 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.161 jit_kernel_multiply 10 15.3 1.841 2.080 1.841 2.080 cp_fm_cholesky_decompose 22 10.9 2.023 2.046 2.023 2.046 mp_alltoall_d11v 2046 13.8 1.982 2.016 1.982 2.016 potential_pw2rs 110 12.3 0.021 0.022 1.988 1.992 qs_create_task_list 11 7.9 0.020 0.029 1.934 1.984 generate_qs_task_list 11 8.9 0.738 0.793 1.914 1.979 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.776 1.784 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.725 1.776 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.892000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1190.727273, yerr=52.806837 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 626.630656E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456716E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459062E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762635464 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4083 56784. MP_Allreduce 11248 786. MP_Sync 168 MP_Alltoall 2210 2516619. MP_ISendRecv 48260 18752. MP_Wait 66280 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.040 203.982 203.983 qs_mol_dyn_low 1 2.0 0.003 0.005 203.530 203.543 qs_forces 11 3.9 0.004 0.005 203.436 203.437 qs_energies 11 4.9 0.014 0.036 197.743 197.757 scf_env_do_scf 11 5.9 0.001 0.002 180.735 180.739 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 159.635 159.638 dbcsr_multiply_generic 2485 12.5 0.171 0.174 124.400 125.141 velocity_verlet 10 3.0 0.003 0.019 121.520 121.521 qs_scf_new_mos 116 7.6 0.001 0.001 120.951 121.273 qs_scf_loop_do_ot 116 8.6 0.001 0.001 120.950 121.272 ot_scf_mini 116 9.6 0.003 0.004 114.402 114.680 multiply_cannon 2485 13.5 0.238 0.248 100.558 102.720 multiply_cannon_loop 2485 14.5 2.083 2.144 98.316 100.500 ot_mini 116 10.6 0.001 0.001 65.646 65.931 multiply_cannon_multrec 59640 15.5 32.831 35.030 41.296 43.157 qs_ot_get_derivative 116 11.6 0.001 0.001 41.103 41.381 rebuild_ks_matrix 127 8.3 0.001 0.001 33.270 33.918 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 33.270 33.918 mp_waitall_1 288940 16.2 28.894 30.839 28.894 30.839 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.926 30.494 multiply_cannon_sync_h2d 59640 15.5 27.072 29.775 27.072 29.775 qs_ot_get_p 127 10.4 0.001 0.002 26.991 27.337 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.016 24.740 apply_single 127 13.6 0.001 0.001 24.015 24.739 ot_diis_step 116 11.6 0.007 0.008 24.233 24.234 init_scf_loop 11 6.9 0.001 0.004 21.021 21.023 qs_ot_p2m_diag 82 11.4 0.076 0.090 20.023 20.066 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.132 19.363 multiply_cannon_metrocomm3 59640 15.5 0.113 0.120 15.510 18.156 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.387 17.388 prepare_preconditioner 11 7.9 0.000 0.000 16.386 16.417 make_preconditioner 11 8.9 0.000 0.002 16.386 16.417 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.612 15.783 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.571 14.578 make_m2s 4970 13.5 0.101 0.109 13.985 14.528 cp_fm_redistribute_end 82 14.4 11.505 14.496 11.517 14.499 make_images 4970 14.5 0.408 0.427 13.813 14.369 cp_fm_diag_elpa_base 82 14.4 2.938 14.193 2.970 14.313 sum_up_and_integrate 127 10.3 0.091 0.110 14.087 14.104 integrate_v_rspace 127 11.3 0.004 0.004 13.996 14.017 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.657 12.778 calculate_rho_elec 127 8.7 0.044 0.063 12.656 12.777 init_scf_run 11 5.9 0.000 0.001 12.706 12.706 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.705 12.706 mp_sum_l 7804 13.0 8.611 9.761 8.611 9.761 cp_fm_cholesky_invert 11 10.9 9.396 9.405 9.396 9.405 wfi_extrapolate 11 7.9 0.001 0.001 9.020 9.020 dbcsr_mm_accdrv_process 123452 16.2 3.261 3.414 8.022 8.574 calculate_dm_sparse 127 9.5 0.001 0.001 8.447 8.538 multiply_cannon_metrocomm1 59640 15.5 0.088 0.094 6.198 8.393 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.975 8.135 make_images_data 4970 15.5 0.072 0.078 6.907 7.971 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.827 7.910 hybrid_alltoall_any 5155 16.4 0.291 2.244 6.020 7.483 grid_integrate_task_list 127 12.3 7.066 7.453 7.066 7.453 pw_transfer 1535 11.6 0.075 0.107 6.935 7.202 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.023 7.030 fft_wrap_pw1pw2 1281 12.7 0.010 0.014 6.732 6.969 density_rs2pw 127 9.7 0.006 0.007 6.497 6.939 rs_pw_transfer 1038 11.9 0.018 0.020 5.767 6.304 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.152 6.267 fft_wrap_pw1pw2_140 519 13.2 0.442 0.512 5.734 5.914 fft3d_ps 1281 14.7 2.071 2.551 5.532 5.714 mp_alltoall_d11v 2401 14.1 4.272 5.505 4.272 5.505 grid_collocate_task_list 127 9.7 4.688 5.041 4.688 5.041 mp_sum_d 4445 12.1 3.740 4.851 3.740 4.851 cp_fm_cholesky_decompose 22 10.9 4.755 4.773 4.755 4.773 potential_pw2rs 127 12.3 0.010 0.011 4.598 4.629 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.983000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.545455, yerr=8.049434 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 830.722048E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4087 57173. MP_Allreduce 11257 946. MP_Sync 168 MP_Alltoall 1955 6175500. MP_ISendRecv 23876 47072. MP_Wait 37656 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.063 192.285 192.289 qs_mol_dyn_low 1 2.0 0.004 0.006 191.794 191.807 qs_forces 11 3.9 0.101 0.395 191.363 191.636 qs_energies 11 4.9 0.005 0.007 184.528 184.547 scf_env_do_scf 11 5.9 0.001 0.001 166.886 166.896 scf_env_do_scf_inner_loop 116 6.6 0.061 0.240 133.617 133.620 velocity_verlet 10 3.0 0.019 0.073 118.914 118.916 dbcsr_multiply_generic 2485 12.5 0.182 0.193 97.711 99.027 qs_scf_new_mos 116 7.6 0.001 0.001 95.064 95.654 qs_scf_loop_do_ot 116 8.6 0.001 0.002 95.064 95.653 ot_scf_mini 116 9.6 0.004 0.005 90.302 90.930 multiply_cannon 2485 13.5 0.475 0.526 77.592 81.998 multiply_cannon_loop 2485 14.5 1.246 1.281 74.351 76.924 ot_mini 116 10.6 0.001 0.002 49.874 50.532 mp_waitall_1 224796 16.4 24.903 39.110 24.903 39.110 multiply_cannon_multrec 29820 15.5 21.991 27.839 31.751 38.005 init_scf_loop 11 6.9 0.010 0.041 33.177 33.180 rebuild_ks_matrix 127 8.3 0.001 0.001 32.572 33.161 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.021 32.571 33.160 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.356 29.855 multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 15.673 29.754 prepare_preconditioner 11 7.9 0.000 0.000 28.739 28.798 make_preconditioner 11 8.9 0.000 0.002 28.739 28.798 qs_ot_get_derivative 116 11.6 0.002 0.002 28.020 28.625 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.442 27.988 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 21.921 23.180 apply_single 127 13.6 0.001 0.001 21.921 23.179 qs_ot_get_p 127 10.4 0.001 0.001 22.315 23.019 multiply_cannon_sync_h2d 29820 15.5 19.273 21.975 19.273 21.975 ot_diis_step 116 11.6 0.016 0.019 21.683 21.685 qs_ot_p2m_diag 82 11.4 0.186 0.214 17.494 17.535 cp_fm_cholesky_invert 11 10.9 16.839 16.852 16.839 16.852 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.335 16.336 make_m2s 4970 13.5 0.090 0.094 14.353 15.858 make_images 4970 14.5 1.165 1.352 14.154 15.660 sum_up_and_integrate 127 10.3 0.114 0.133 14.263 14.292 integrate_v_rspace 127 11.3 0.004 0.004 14.148 14.182 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.326 13.420 calculate_rho_elec 127 8.7 0.087 0.104 13.325 13.419 cp_fm_diag_elpa 82 13.4 0.000 0.001 13.213 13.219 cp_fm_redistribute_end 82 14.4 7.719 13.133 7.735 13.138 cp_fm_diag_elpa_base 82 14.4 5.167 12.664 5.387 13.022 init_scf_run 11 5.9 0.000 0.001 12.361 12.362 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.361 12.362 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 10.928 11.360 multiply_cannon_metrocomm4 27335 15.5 0.096 0.112 3.692 10.527 make_images_data 4970 15.5 0.067 0.073 8.649 10.380 mp_irecv_dv 68888 16.3 3.500 10.147 3.500 10.147 dbcsr_mm_accdrv_process 61726 16.2 4.434 5.130 9.223 9.965 hybrid_alltoall_any 5155 16.4 0.343 1.514 7.316 9.758 wfi_extrapolate 11 7.9 0.001 0.001 8.350 8.350 pw_transfer 1535 11.6 0.084 0.100 7.996 8.045 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.774 7.821 density_rs2pw 127 9.7 0.006 0.006 7.010 7.586 grid_integrate_task_list 127 12.3 7.084 7.483 7.084 7.483 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.450 7.173 cp_fm_cholesky_decompose 22 10.9 7.065 7.141 7.065 7.141 calculate_dm_sparse 127 9.5 0.001 0.001 6.692 6.837 fft_wrap_pw1pw2_140 519 13.2 0.465 0.510 6.496 6.545 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.434 6.445 rs_pw_transfer 1038 11.9 0.015 0.017 5.690 6.354 fft3d_ps 1281 14.7 2.756 2.901 6.157 6.183 mp_sum_l 7804 13.0 4.013 5.864 4.013 5.864 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.573 5.725 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.330 5.404 mp_alltoall_d11v 2401 14.1 4.296 5.294 4.296 5.294 grid_collocate_task_list 127 9.7 4.874 5.205 4.874 5.205 mp_allgather_i34 2485 14.5 1.819 4.890 1.819 4.890 potential_pw2rs 127 12.3 0.015 0.018 4.800 4.819 dbcsr_complete_redistribute 393 12.7 0.768 0.861 3.144 3.981 mp_sum_d 4447 12.1 2.832 3.964 2.832 3.964 qs_energies_init_hamiltonians 11 5.9 0.154 0.315 3.950 3.957 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.289000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=787.454545, yerr=3.893202 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 935.579648E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4079 57277. MP_Allreduce 11236 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_ISendRecv 15748 75008. MP_Wait 29528 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.103 0.202 177.444 177.446 qs_mol_dyn_low 1 2.0 0.154 0.421 176.663 176.674 qs_forces 11 3.9 0.091 0.407 176.346 176.499 qs_energies 11 4.9 0.007 0.022 169.422 169.605 scf_env_do_scf 11 5.9 0.001 0.002 153.464 153.465 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.622 117.624 velocity_verlet 10 3.0 0.009 0.040 111.545 111.552 dbcsr_multiply_generic 2485 12.5 0.178 0.181 81.316 82.277 qs_scf_new_mos 116 7.6 0.001 0.001 81.554 81.842 qs_scf_loop_do_ot 116 8.6 0.001 0.002 81.553 81.841 ot_scf_mini 116 9.6 0.004 0.005 77.443 77.788 multiply_cannon 2485 13.5 0.495 0.520 61.590 66.002 multiply_cannon_loop 2485 14.5 0.853 0.883 58.489 60.663 ot_mini 116 10.6 0.001 0.002 42.426 42.784 init_scf_loop 11 6.9 0.148 0.397 35.745 35.748 mp_waitall_1 176908 16.5 25.210 34.603 25.210 34.603 prepare_preconditioner 11 7.9 0.000 0.000 31.294 31.344 make_preconditioner 11 8.9 0.000 0.001 31.294 31.344 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.940 30.378 rebuild_ks_matrix 127 8.3 0.001 0.001 29.784 30.243 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.023 29.784 30.242 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.143 27.715 multiply_cannon_multrec 19880 15.5 13.467 16.712 22.074 25.265 multiply_cannon_metrocomm3 19880 15.5 0.057 0.060 15.145 24.585 qs_ot_get_derivative 116 11.6 0.002 0.002 22.830 23.187 qs_ot_get_p 127 10.4 0.001 0.002 20.560 20.974 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.756 20.714 apply_single 127 13.6 0.001 0.001 19.755 20.713 ot_diis_step 116 11.6 0.019 0.023 19.496 19.497 qs_ot_p2m_diag 82 11.4 0.263 0.270 16.354 16.364 multiply_cannon_sync_h2d 19880 15.5 14.162 15.618 14.162 15.618 make_m2s 4970 13.5 0.082 0.087 14.695 15.600 make_images 4970 14.5 1.182 1.261 14.468 15.364 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.337 15.339 cp_fm_cholesky_invert 11 10.9 14.799 14.808 14.799 14.808 sum_up_and_integrate 127 10.3 0.138 0.179 14.034 14.073 integrate_v_rspace 127 11.3 0.004 0.006 13.895 13.930 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.884 12.918 calculate_rho_elec 127 8.7 0.131 0.146 12.883 12.917 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.147 12.148 cp_fm_redistribute_end 82 14.4 4.593 12.072 4.608 12.075 cp_fm_diag_elpa_base 82 14.4 7.029 11.485 7.440 11.968 init_scf_run 11 5.9 0.000 0.001 10.599 10.600 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.599 10.600 make_images_data 4970 15.5 0.061 0.068 9.075 10.323 hybrid_alltoall_any 5155 16.4 0.428 1.938 7.805 9.511 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.925 9.191 multiply_cannon_metrocomm4 17395 15.5 0.063 0.072 3.426 9.050 mp_irecv_dv 49801 16.2 3.303 8.790 3.303 8.790 dbcsr_mm_accdrv_process 41158 16.2 4.284 5.057 8.065 8.365 pw_transfer 1535 11.6 0.084 0.105 7.616 7.728 grid_integrate_task_list 127 12.3 7.248 7.589 7.248 7.589 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 7.394 7.511 cp_fm_cholesky_decompose 22 10.9 7.419 7.449 7.419 7.449 cp_fm_upper_to_full 104 14.5 5.687 7.382 5.687 7.382 wfi_extrapolate 11 7.9 0.002 0.004 7.362 7.363 density_rs2pw 127 9.7 0.005 0.006 6.481 6.751 fft_wrap_pw1pw2_140 519 13.2 0.474 0.526 6.473 6.598 dbcsr_complete_redistribute 393 12.7 1.167 1.198 4.582 6.375 calculate_dm_sparse 127 9.5 0.001 0.001 5.849 5.958 rs_pw_transfer 1038 11.9 0.014 0.015 5.235 5.793 fft3d_ps 1281 14.7 2.669 2.876 5.672 5.727 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.531 5.538 grid_collocate_task_list 127 9.7 5.030 5.532 5.030 5.532 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.732 5.398 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.396 5.182 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.650 4.797 mp_sum_l 7804 13.0 3.278 4.713 3.278 4.713 mp_alltoall_d11v 2401 14.1 4.181 4.634 4.181 4.634 mp_allgather_i34 2485 14.5 1.628 4.499 1.628 4.499 potential_pw2rs 127 12.3 0.020 0.022 4.476 4.491 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.002 4.207 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.334 4.073 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.026 4.069 mp_alltoall_i22 712 14.1 1.919 3.836 1.919 3.836 mp_sum_d 4441 12.1 2.765 3.764 2.765 3.764 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.446000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.272727, yerr=9.126295 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.134694E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4079 57274. MP_Allreduce 11236 1068. MP_Sync 168 MP_Alltoall 1700 12496381. MP_ISendRecv 11684 75008. MP_Wait 28114 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.147 0.315 192.599 192.601 qs_mol_dyn_low 1 2.0 0.003 0.005 191.011 191.024 qs_forces 11 3.9 0.037 0.279 190.283 190.306 qs_energies 11 4.9 0.002 0.005 181.931 181.945 scf_env_do_scf 11 5.9 0.001 0.002 164.257 164.267 velocity_verlet 10 3.0 0.002 0.002 124.157 124.184 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.202 117.206 qs_scf_new_mos 116 7.6 0.001 0.001 81.680 81.878 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.679 81.877 dbcsr_multiply_generic 2485 12.5 0.220 0.290 80.104 80.554 ot_scf_mini 116 9.6 0.003 0.004 77.175 77.413 multiply_cannon 2485 13.5 0.566 0.657 54.999 57.330 multiply_cannon_loop 2485 14.5 1.167 1.204 51.240 52.277 init_scf_loop 11 6.9 0.005 0.021 46.927 46.936 ot_mini 116 10.6 0.001 0.001 42.621 42.862 prepare_preconditioner 11 7.9 0.000 0.000 42.656 42.679 make_preconditioner 11 8.9 0.000 0.001 42.656 42.679 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.197 41.303 multiply_cannon_multrec 29820 15.5 14.258 19.159 26.533 31.072 rebuild_ks_matrix 127 8.3 0.001 0.001 29.885 30.042 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.034 29.884 30.041 mp_waitall_1 152434 16.5 17.837 27.675 17.837 27.675 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.383 26.539 qs_ot_get_derivative 116 11.6 0.002 0.002 23.281 23.515 make_m2s 4970 13.5 0.096 0.102 20.675 21.764 make_images 4970 14.5 1.954 2.313 20.374 21.462 qs_ot_get_p 127 10.4 0.001 0.001 20.750 21.036 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.823 19.236 apply_single 127 13.6 0.001 0.001 18.823 19.235 ot_diis_step 116 11.6 0.019 0.035 19.199 19.212 cp_fm_upper_to_full 104 14.7 11.197 16.627 11.197 16.627 qs_ot_p2m_diag 82 11.4 0.339 0.387 16.545 16.601 cp_fm_cholesky_invert 11 10.9 16.315 16.326 16.315 16.326 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.239 15.241 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.312 14.987 sum_up_and_integrate 127 10.3 0.141 0.152 14.757 14.883 integrate_v_rspace 127 11.3 0.004 0.004 14.616 14.748 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.147 13.178 calculate_rho_elec 127 8.7 0.174 0.189 13.146 13.177 make_images_data 4970 15.5 0.064 0.068 11.164 12.991 dbcsr_complete_redistribute 393 12.7 1.520 1.659 9.173 12.979 multiply_cannon_sync_h2d 29820 15.5 11.732 12.772 11.732 12.772 dbcsr_mm_accdrv_process 61748 16.2 7.667 8.955 11.859 12.554 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.161 12.163 cp_fm_redistribute_end 82 14.4 2.088 12.077 2.104 12.084 hybrid_alltoall_any 5155 16.4 0.523 2.197 9.817 12.001 cp_fm_diag_elpa_base 82 14.4 9.357 11.453 9.944 11.947 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.774 11.553 init_scf_run 11 5.9 0.000 0.001 11.160 11.162 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.160 11.161 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.435 10.134 mp_alltoall_i22 712 14.1 5.736 9.521 5.736 9.521 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.312 9.493 pw_transfer 1535 11.6 0.084 0.098 8.559 8.729 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.335 8.510 grid_integrate_task_list 127 12.3 7.496 7.714 7.496 7.714 cp_fm_cholesky_decompose 22 10.9 7.597 7.708 7.597 7.708 fft_wrap_pw1pw2_140 519 13.2 0.478 0.488 7.416 7.605 wfi_extrapolate 11 7.9 0.001 0.001 7.545 7.545 multiply_cannon_metrocomm4 24850 15.5 0.074 0.084 2.632 7.091 mp_irecv_dv 75445 16.2 2.492 6.830 2.492 6.830 fft3d_ps 1281 14.7 2.778 2.868 6.578 6.737 density_rs2pw 127 9.7 0.005 0.006 6.262 6.704 calculate_dm_sparse 127 9.5 0.001 0.001 6.180 6.275 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.803 5.853 grid_collocate_task_list 127 9.7 5.170 5.666 5.170 5.666 mp_alltoall_d11v 2401 14.1 4.877 5.370 4.877 5.370 rs_pw_transfer 1038 11.9 0.014 0.015 4.705 5.228 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.041 5.112 potential_pw2rs 127 12.3 0.023 0.023 4.983 5.111 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.667 4.668 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.002 4.617 4.661 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.205 4.288 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.166 4.184 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.601000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1071.909091, yerr=15.186445 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.497391E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57953. MP_Allreduce 11047 1173. MP_Sync 87 MP_Alltoall 1712 18838222. MP_ISendRecv 7680 122880. MP_Wait 19962 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.330 172.141 172.142 qs_mol_dyn_low 1 2.0 0.003 0.003 171.016 171.028 qs_forces 11 3.9 0.003 0.003 170.840 170.846 qs_energies 11 4.9 0.002 0.003 163.517 163.524 scf_env_do_scf 11 5.9 0.001 0.001 146.398 146.408 velocity_verlet 10 3.0 0.072 0.090 111.853 111.857 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 110.359 110.360 dbcsr_multiply_generic 2507 12.6 0.179 0.185 74.599 75.109 qs_scf_new_mos 117 7.6 0.001 0.001 74.588 74.689 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.587 74.688 ot_scf_mini 117 9.6 0.004 0.004 70.122 70.201 multiply_cannon 2507 13.6 0.587 0.611 54.628 59.575 multiply_cannon_loop 2507 14.6 0.449 0.457 50.027 50.891 ot_mini 117 10.6 0.001 0.001 39.805 39.879 init_scf_loop 11 6.9 0.000 0.000 35.885 35.887 mp_waitall_1 129618 16.6 26.281 33.746 26.281 33.746 prepare_preconditioner 11 7.9 0.000 0.000 31.643 31.673 make_preconditioner 11 8.9 0.000 0.000 31.643 31.673 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.441 29.721 rebuild_ks_matrix 128 8.3 0.001 0.001 29.032 29.096 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.032 29.096 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.568 26.633 multiply_cannon_multrec 10028 15.6 10.365 14.698 17.879 20.952 qs_ot_get_derivative 117 11.6 0.002 0.002 19.864 19.942 ot_diis_step 117 11.6 0.020 0.020 19.873 19.874 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.398 19.789 apply_single 128 13.6 0.001 0.001 19.398 19.789 multiply_cannon_metrocomm3 10028 15.6 0.022 0.023 12.226 19.221 make_m2s 5014 13.6 0.067 0.075 16.413 18.734 make_images 5014 14.6 2.324 2.701 16.110 18.428 cp_fm_cholesky_invert 11 10.9 18.017 18.023 18.017 18.023 qs_ot_get_p 128 10.4 0.001 0.001 17.385 17.463 sum_up_and_integrate 128 10.3 0.181 0.191 14.090 14.142 integrate_v_rspace 128 11.3 0.004 0.004 13.909 13.970 qs_ot_p2m_diag 83 11.4 0.496 0.501 13.712 13.729 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.193 13.242 calculate_rho_elec 128 8.7 0.258 0.269 13.193 13.241 make_images_data 5014 15.6 0.053 0.059 10.055 12.676 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.568 12.570 multiply_cannon_sync_h2d 10028 15.6 11.598 12.288 11.598 12.288 hybrid_alltoall_any 5200 16.5 0.820 3.649 9.793 12.134 init_scf_run 11 5.9 0.000 0.001 10.323 10.323 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.323 10.323 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.597 9.601 cp_fm_diag_elpa_base 83 14.4 9.351 9.429 9.591 9.594 grid_integrate_task_list 128 12.3 7.789 8.121 7.789 8.121 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.964 8.021 cp_fm_cholesky_decompose 22 10.9 7.871 7.965 7.871 7.965 mp_allgather_i34 2507 14.6 2.795 7.898 2.795 7.898 pw_transfer 1547 11.6 0.084 0.092 7.822 7.832 dbcsr_mm_accdrv_process 20762 16.1 2.797 3.718 7.140 7.746 multiply_cannon_metrocomm1 10028 15.6 0.029 0.030 4.518 7.714 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.601 7.616 wfi_extrapolate 11 7.9 0.001 0.001 7.212 7.212 fft_wrap_pw1pw2_140 523 13.2 0.502 0.525 6.691 6.714 calculate_dm_sparse 128 9.5 0.001 0.001 6.277 6.360 density_rs2pw 128 9.7 0.005 0.006 5.979 6.319 fft3d_ps 1291 14.7 2.720 2.789 5.758 5.783 grid_collocate_task_list 128 9.7 5.492 5.770 5.492 5.770 dbcsr_complete_redistribute 395 12.7 2.124 2.226 5.289 5.700 mp_alltoall_d11v 2415 14.1 4.854 5.274 4.854 5.274 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 5.246 5.246 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.178 5.193 rs_pw_transfer 1046 11.9 0.013 0.013 4.054 4.416 multiply_cannon_metrocomm4 7521 15.6 0.023 0.025 1.864 4.391 mp_irecv_dv 28860 15.9 1.827 4.316 1.827 4.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.097 4.121 potential_pw2rs 128 12.3 0.026 0.027 4.031 4.043 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.568 3.896 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.481 3.812 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.710 3.728 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.689 3.724 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.528 3.626 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.142000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1396.363636, yerr=40.895149 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.062407E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58592. MP_Allreduce 11099 1511. MP_Sync 88 MP_Alltoall 1724 36993632. MP_ISendRecv 3612 218624. MP_Wait 11682 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.060 289.151 289.152 qs_mol_dyn_low 1 2.0 0.003 0.003 288.580 288.609 qs_forces 11 3.9 0.003 0.003 288.481 288.482 qs_energies 11 4.9 0.004 0.006 279.958 279.972 scf_env_do_scf 11 5.9 0.001 0.001 257.544 257.558 velocity_verlet 10 3.0 0.022 0.023 208.501 208.508 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 132.397 132.399 init_scf_loop 11 6.9 0.000 0.000 124.896 124.899 prepare_preconditioner 11 7.9 0.000 0.000 120.045 120.073 make_preconditioner 11 8.9 0.000 0.000 120.045 120.073 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.111 117.190 qs_scf_new_mos 118 7.6 0.001 0.001 90.913 91.064 qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.912 91.063 ot_scf_mini 118 9.6 0.004 0.004 86.188 86.223 dbcsr_multiply_generic 2535 12.6 0.212 0.218 82.024 82.485 cp_fm_upper_to_full 106 14.8 52.782 75.704 52.782 75.704 multiply_cannon 2535 13.6 0.709 0.782 57.789 58.362 multiply_cannon_loop 2535 14.6 0.483 0.489 54.175 55.413 ot_mini 118 10.6 0.001 0.001 44.136 44.164 dbcsr_complete_redistribute 397 12.7 4.005 4.055 29.619 42.485 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.229 39.093 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.888 36.681 mp_alltoall_i22 720 14.1 21.734 34.444 21.734 34.444 cp_fm_cholesky_invert 11 10.9 34.099 34.105 34.099 34.105 rebuild_ks_matrix 129 8.3 0.001 0.001 33.288 33.319 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.288 33.318 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.141 31.167 mp_waitall_1 106626 16.7 26.432 29.958 26.432 29.958 qs_ot_get_p 129 10.4 0.001 0.001 26.956 27.004 qs_ot_get_derivative 118 11.6 0.002 0.002 24.168 24.206 qs_ot_p2m_diag 84 11.4 0.890 0.896 22.952 22.979 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.179 21.180 make_m2s 5070 13.6 0.079 0.080 19.493 20.338 ot_diis_step 118 11.6 0.022 0.023 19.928 19.929 make_images 5070 14.6 3.768 3.927 19.014 19.860 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.048 19.262 apply_single 129 13.6 0.001 0.001 19.048 19.262 multiply_cannon_multrec 10140 15.6 10.562 12.348 18.451 18.581 multiply_cannon_metrocomm3 10140 15.6 0.023 0.023 17.335 18.439 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.853 17.855 cp_fm_diag_elpa_base 84 14.4 13.419 15.031 17.848 17.849 multiply_cannon_sync_h2d 10140 15.6 15.765 15.776 15.765 15.776 sum_up_and_integrate 129 10.3 0.323 0.324 15.603 15.698 integrate_v_rspace 129 11.3 0.004 0.006 15.280 15.374 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.738 14.769 calculate_rho_elec 129 8.7 0.487 0.488 14.737 14.768 init_scf_run 11 5.9 0.000 0.001 12.205 12.205 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.204 12.205 hybrid_alltoall_any 5257 16.5 1.312 3.059 10.319 12.060 make_images_data 5070 15.6 0.061 0.065 10.204 11.741 dbcsr_mm_accdrv_process 20958 16.1 3.921 5.876 7.652 9.479 qs_ot_get_derivative_diag 78 12.4 0.003 0.003 9.373 9.402 cp_fm_cholesky_decompose 22 10.9 9.016 9.048 9.016 9.048 grid_integrate_task_list 129 12.3 8.615 8.785 8.615 8.785 wfi_extrapolate 11 7.9 0.001 0.001 8.468 8.468 qs_energies_init_hamiltonians 11 5.9 0.382 0.387 8.252 8.253 pw_transfer 1559 11.6 0.091 0.092 8.097 8.104 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 7.861 7.869 fft_wrap_pw1pw2_140 527 13.2 0.543 0.546 6.976 6.985 mp_alltoall_d11v 2429 14.1 6.750 6.880 6.750 6.880 calculate_dm_sparse 129 9.5 0.001 0.001 6.672 6.805 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.493 6.524 grid_collocate_task_list 129 9.7 6.385 6.422 6.385 6.422 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.080 6.162 fft3d_ps 1301 14.7 2.784 2.803 5.883 5.899 density_rs2pw 129 9.7 0.005 0.005 5.833 5.872 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.152000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2727.636364, yerr=175.306108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.260601E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.236 85.630 85.632 qs_energies 1 2.0 0.000 0.000 84.876 84.890 ls_scf 1 3.0 0.000 0.000 83.847 83.861 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.501 72.676 multiply_cannon 111 7.7 0.018 0.020 55.897 57.417 multiply_cannon_loop 111 8.7 0.212 0.224 52.420 53.873 ls_scf_main 1 4.0 0.000 0.000 52.199 52.200 density_matrix_trs4 2 5.0 0.002 0.003 46.782 46.860 ls_scf_init_scf 1 4.0 0.000 0.000 28.629 28.631 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.102 27.160 mp_waitall_1 11316 10.9 21.770 25.235 21.770 25.235 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.913 24.932 multiply_cannon_multrec 2664 9.7 8.218 8.950 15.552 17.212 multiply_cannon_sync_h2d 2664 9.7 13.985 16.558 13.985 16.558 make_m2s 222 7.7 0.009 0.012 12.892 13.528 make_images 222 8.7 0.102 0.114 12.870 13.506 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.251 12.293 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.406 8.273 make_images_data 222 9.7 0.005 0.006 7.452 8.037 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.620 6.952 7.881 hybrid_alltoall_any 227 10.6 0.220 1.869 6.422 7.681 dbcsr_mm_accdrv_process_sort 4760 11.4 6.241 7.126 6.241 7.126 calculate_norms 4752 9.8 5.549 6.130 5.549 6.130 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.943 5.123 mp_sum_l 807 5.4 3.180 4.723 3.180 4.723 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.065 3.486 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.358 3.476 mp_irecv_dv 6231 10.9 2.049 3.455 2.049 3.455 make_images_sizes 222 9.7 0.000 0.000 0.716 3.349 mp_alltoall_i44 222 10.7 0.715 3.348 0.715 3.348 arnoldi_extremal 4 6.8 0.000 0.000 3.166 3.191 arnoldi_normal_ev 4 7.8 0.001 0.002 3.166 3.191 build_subspace 16 8.4 0.009 0.012 3.069 3.071 ls_scf_post 1 4.0 0.000 0.000 3.019 3.033 ls_scf_store_result 1 5.0 0.000 0.000 2.839 2.883 dbcsr_special_finalize 555 9.7 0.005 0.007 2.355 2.840 dbcsr_merge_single_wm 555 10.7 0.459 0.584 2.347 2.831 make_images_pack 222 9.7 2.217 2.628 2.219 2.630 dbcsr_sort_data 658 11.4 2.145 2.575 2.145 2.575 dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.302 2.537 dbcsr_matrix_vector_mult_local 304 10.0 2.060 2.446 2.062 2.448 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.229 2.339 buffer_matrices_ensure_size 222 8.7 1.757 2.128 1.757 2.128 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.094 2.095 rebuild_ks_matrix 3 7.3 0.000 0.000 2.085 2.086 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.085 2.086 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.632000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.109153E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.275 93.505 93.507 qs_energies 1 2.0 0.000 0.000 92.266 92.289 ls_scf 1 3.0 0.006 0.024 90.485 90.489 dbcsr_multiply_generic 111 6.7 0.016 0.017 76.072 76.375 multiply_cannon 111 7.7 0.030 0.040 53.354 57.775 ls_scf_main 1 4.0 0.006 0.044 55.093 55.113 multiply_cannon_loop 111 8.7 0.117 0.124 49.891 52.753 density_matrix_trs4 2 5.0 0.002 0.003 49.396 49.599 ls_scf_init_scf 1 4.0 0.000 0.002 31.898 31.902 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.692 30.797 mp_waitall_1 9246 10.9 21.211 30.209 21.211 30.209 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.469 27.480 multiply_cannon_multrec 1332 9.7 13.343 16.983 22.628 27.368 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.357 20.660 make_m2s 222 7.7 0.007 0.008 16.004 16.891 make_images 222 8.7 1.588 1.934 15.973 16.862 make_images_data 222 9.7 0.004 0.005 9.241 10.730 dbcsr_mm_accdrv_process 4041 10.4 0.306 0.475 8.883 10.433 hybrid_alltoall_any 227 10.6 0.525 2.471 8.496 10.071 dbcsr_mm_accdrv_process_sort 4041 11.4 8.466 9.985 8.466 9.985 mp_sum_l 807 5.4 5.506 8.782 5.506 8.782 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.204 7.413 mp_irecv_dv 3311 11.0 3.184 7.355 3.184 7.355 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.159 6.987 calculate_norms 2376 9.8 6.009 6.714 6.009 6.714 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.807 5.962 multiply_cannon_sync_h2d 1332 9.7 4.852 5.841 4.852 5.841 arnoldi_extremal 4 6.8 0.000 0.002 4.762 4.781 arnoldi_normal_ev 4 7.8 0.002 0.006 4.762 4.781 build_subspace 16 8.4 0.014 0.021 4.471 4.478 ls_scf_post 1 4.0 0.001 0.005 3.488 3.493 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.161 3.402 mp_allgather_i34 111 8.7 1.152 3.328 1.152 3.328 ls_scf_store_result 1 5.0 0.000 0.000 3.220 3.311 dbcsr_matrix_vector_mult_local 304 10.0 2.732 3.216 2.734 3.218 make_images_pack 222 9.7 2.231 3.168 2.233 3.171 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.239 2.828 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.509 2.591 dbcsr_sort_data 436 11.2 1.830 2.071 1.830 2.071 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.881 1.884 rebuild_ks_matrix 3 7.3 0.000 0.000 1.868 1.871 qs_ks_build_kohn_sham_matrix 3 8.3 0.016 0.022 1.868 1.871 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.507000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/23/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 8.404608E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 353133 0.0% 0.0% 100.0% average stack size 0.0 0.0 27282.1 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.700702E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.066 95.059 95.061 qs_energies 1 2.0 0.000 0.000 94.419 94.423 ls_scf 1 3.0 0.004 0.030 92.539 92.543 dbcsr_multiply_generic 111 6.7 0.017 0.022 76.187 76.462 ls_scf_main 1 4.0 0.004 0.042 57.277 57.284 multiply_cannon 111 7.7 0.039 0.107 52.671 57.219 multiply_cannon_loop 111 8.7 0.101 0.108 49.049 52.590 density_matrix_trs4 2 5.0 0.002 0.003 51.402 51.567 mp_waitall_1 7374 11.0 23.058 33.224 23.058 33.224 ls_scf_init_scf 1 4.0 0.000 0.001 31.706 31.709 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.435 30.500 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.933 27.954 multiply_cannon_multrec 888 9.7 12.781 15.109 21.346 24.555 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.565 22.650 make_m2s 222 7.7 0.007 0.008 16.779 18.072 make_images 222 8.7 1.983 2.321 16.741 18.031 hybrid_alltoall_any 227 10.6 0.620 2.813 9.087 10.483 make_images_data 222 9.7 0.004 0.005 9.368 10.382 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.415 8.092 9.282 dbcsr_mm_accdrv_process_sort 3754 11.4 7.718 8.871 7.718 8.871 mp_sum_l 807 5.4 5.178 8.546 5.178 8.546 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.447 7.395 mp_irecv_dv 2335 11.1 2.433 7.348 2.433 7.348 multiply_cannon_sync_h2d 888 9.7 6.024 7.201 6.024 7.201 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.747 7.162 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.994 6.751 arnoldi_extremal 4 6.8 0.000 0.002 5.143 5.166 arnoldi_normal_ev 4 7.8 0.002 0.010 5.143 5.166 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.903 5.112 build_subspace 16 8.4 0.014 0.022 4.824 4.834 calculate_norms 1584 9.8 4.287 4.630 4.287 4.630 mp_allgather_i34 111 8.7 1.448 3.803 1.448 3.803 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.443 3.785 dbcsr_matrix_vector_mult_local 304 10.0 3.010 3.588 3.012 3.590 ls_scf_post 1 4.0 0.000 0.001 3.553 3.558 ls_scf_store_result 1 5.0 0.000 0.000 3.284 3.379 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.737 2.844 make_images_sizes 222 9.7 0.000 0.000 1.070 2.321 mp_alltoall_i44 222 10.7 1.070 2.321 1.070 2.321 make_images_pack 222 9.7 1.836 2.133 1.839 2.136 dbcsr_sort_data 325 11.1 1.862 2.122 1.862 2.122 dbcsr_data_release 9322 10.9 1.323 2.031 1.323 2.031 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.945 1.948 rebuild_ks_matrix 3 7.3 0.000 0.000 1.926 1.929 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.026 1.926 1.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.061000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2230.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/24/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 10.747127E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 369794 0.0% 0.0% 100.0% average stack size 0.0 0.0 26053.0 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 3.314815E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.083 0.183 99.608 99.615 qs_energies 1 2.0 0.000 0.000 98.771 98.790 ls_scf 1 3.0 0.054 0.403 97.107 97.129 dbcsr_multiply_generic 111 6.7 0.018 0.023 79.814 80.094 ls_scf_main 1 4.0 0.068 0.288 58.788 58.796 multiply_cannon 111 7.7 0.059 0.179 53.125 57.829 density_matrix_trs4 2 5.0 0.002 0.003 52.478 52.616 multiply_cannon_loop 111 8.7 0.115 0.126 48.019 51.103 ls_scf_init_scf 1 4.0 0.124 0.460 34.995 35.050 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.629 33.866 mp_waitall_1 6438 11.0 23.070 30.869 23.070 30.869 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.187 29.199 multiply_cannon_multrec 1332 9.7 14.292 17.912 22.875 26.345 make_m2s 222 7.7 0.008 0.009 20.897 22.301 make_images 222 8.7 3.159 3.619 20.846 22.252 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.626 18.399 make_images_data 222 9.7 0.004 0.005 11.547 13.141 hybrid_alltoall_any 227 10.6 0.802 3.783 10.899 12.581 dbcsr_mm_accdrv_process 3641 10.4 0.235 0.439 8.221 10.479 dbcsr_mm_accdrv_process_sort 3641 11.4 7.167 8.667 7.167 8.667 mp_sum_l 807 5.4 4.235 7.429 4.235 7.429 apply_matrix_preconditioner 6 5.3 0.000 0.000 6.257 6.463 multiply_cannon_sync_h2d 1332 9.7 5.531 6.231 5.531 6.231 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.107 6.162 mp_irecv_dv 3229 10.9 2.084 6.095 2.084 6.095 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.731 5.999 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.178 5.833 arnoldi_extremal 4 6.8 0.000 0.002 5.550 5.568 arnoldi_normal_ev 4 7.8 0.003 0.009 5.550 5.568 build_subspace 16 8.4 0.015 0.021 4.955 4.965 mp_allgather_i34 111 8.7 2.213 4.570 2.213 4.570 calculate_norms 2376 9.8 4.203 4.536 4.203 4.536 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.596 3.879 dbcsr_matrix_vector_mult_local 304 10.0 3.183 3.684 3.185 3.686 dbcsr_sort_data 658 11.4 3.079 3.356 3.079 3.356 ls_scf_post 1 4.0 0.006 0.025 3.269 3.290 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.089 3.204 dbcsr_special_finalize 555 9.7 0.006 0.007 2.820 3.103 dbcsr_merge_single_wm 555 10.7 0.536 0.654 2.811 3.095 ls_scf_store_result 1 5.0 0.000 0.000 3.006 3.065 dbcsr_data_release 10477 10.7 1.586 2.469 1.586 2.469 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.615000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/25/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 15.383312E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 336818 0.0% 0.0% 100.0% average stack size 0.0 0.0 28603.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 4.636819E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.115 0.136 100.136 100.137 qs_energies 1 2.0 0.000 0.000 98.571 98.578 ls_scf 1 3.0 0.000 0.000 96.660 96.665 dbcsr_multiply_generic 111 6.7 0.018 0.019 77.971 78.203 ls_scf_main 1 4.0 0.000 0.000 61.989 61.990 multiply_cannon 111 7.7 0.104 0.181 55.079 60.174 density_matrix_trs4 2 5.0 0.002 0.003 54.921 55.004 multiply_cannon_loop 111 8.7 0.070 0.082 50.480 51.941 mp_waitall_1 5481 11.0 26.471 31.799 26.471 31.799 ls_scf_init_scf 1 4.0 0.000 0.000 31.055 31.059 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.875 29.914 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.692 27.705 multiply_cannon_multrec 444 9.7 14.069 16.723 21.104 24.767 make_m2s 222 7.7 0.006 0.007 17.941 20.472 make_images 222 8.7 3.746 4.448 17.877 20.410 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.007 15.726 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.090 14.007 make_images_data 222 9.7 0.003 0.004 10.173 12.624 hybrid_alltoall_any 227 10.6 0.788 3.780 9.844 12.340 multiply_cannon_sync_h2d 444 9.7 6.486 8.837 6.486 8.837 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.345 6.749 7.890 dbcsr_mm_accdrv_process_sort 3003 11.4 6.433 7.541 6.433 7.541 mp_allgather_i34 111 8.7 2.783 7.020 2.783 7.020 arnoldi_extremal 4 6.8 0.000 0.000 5.834 5.849 arnoldi_normal_ev 4 7.8 0.001 0.005 5.834 5.848 mp_sum_l 807 5.4 3.003 5.714 3.003 5.714 build_subspace 16 8.4 0.015 0.020 5.445 5.453 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.651 4.783 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.188 4.401 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.008 4.265 dbcsr_matrix_vector_mult_local 304 10.0 3.686 4.148 3.688 4.150 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.612 4.059 mp_irecv_dv 1241 11.2 1.592 4.031 1.592 4.031 make_images_sizes 222 9.7 0.000 0.000 1.066 3.697 mp_alltoall_i44 222 10.7 1.065 3.697 1.065 3.697 calculate_norms 792 9.8 3.532 3.669 3.532 3.669 ls_scf_post 1 4.0 0.000 0.000 3.616 3.623 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.409 3.511 ls_scf_store_result 1 5.0 0.000 0.000 3.387 3.439 dbcsr_finalize 304 7.8 0.062 0.078 2.219 2.326 dbcsr_merge_all 275 8.9 0.477 0.530 2.061 2.156 dbcsr_data_release 10123 10.8 1.341 2.006 1.341 2.006 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.137000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3665.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.726704E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.121 0.178 107.567 107.568 qs_energies 1 2.0 0.000 0.000 105.776 105.791 ls_scf 1 3.0 0.000 0.000 102.867 102.882 dbcsr_multiply_generic 111 6.7 0.024 0.026 76.932 77.028 ls_scf_main 1 4.0 0.000 0.000 65.326 65.335 density_matrix_trs4 2 5.0 0.002 0.003 56.480 56.534 multiply_cannon 111 7.7 0.124 0.206 49.519 51.570 multiply_cannon_loop 111 8.7 0.068 0.071 46.078 46.897 ls_scf_init_scf 1 4.0 0.000 0.000 33.892 33.894 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.486 32.495 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.645 29.654 mp_waitall_1 4569 11.1 21.729 25.187 21.729 25.187 make_m2s 222 7.7 0.007 0.007 23.892 24.826 make_images 222 8.7 4.620 5.019 23.783 24.714 multiply_cannon_multrec 444 9.7 17.913 18.576 22.531 23.217 hybrid_alltoall_any 227 10.6 1.667 3.643 12.883 15.460 make_images_data 222 9.7 0.004 0.004 13.066 15.405 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.086 10.735 multiply_cannon_sync_h2d 444 9.7 8.847 8.886 8.847 8.886 arnoldi_extremal 4 6.8 0.000 0.000 7.417 7.430 arnoldi_normal_ev 4 7.8 0.002 0.008 7.417 7.430 build_subspace 16 8.4 0.026 0.036 6.859 6.874 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.478 5.647 dbcsr_matrix_vector_mult_local 304 10.0 5.028 5.333 5.030 5.336 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.007 5.258 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.810 4.903 dbcsr_mm_accdrv_process 1814 10.4 0.209 0.322 4.447 4.566 dbcsr_mm_accdrv_process_sort 1814 11.4 4.145 4.271 4.145 4.271 ls_scf_post 1 4.0 0.000 0.000 3.650 3.664 make_images_sizes 222 9.7 0.000 0.000 1.444 3.527 mp_alltoall_i44 222 10.7 1.444 3.527 1.444 3.527 ls_scf_store_result 1 5.0 0.000 0.000 3.404 3.413 mp_allgather_i34 111 8.7 1.052 3.404 1.052 3.404 calculate_norms 792 9.8 3.240 3.276 3.240 3.276 dbcsr_finalize 304 7.8 0.082 0.090 3.096 3.153 dbcsr_merge_all 275 8.9 0.894 0.923 2.881 2.931 dbcsr_complete_redistribute 5 7.6 1.447 1.481 2.783 2.919 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.878 2.878 dbcsr_data_release 12724 10.6 2.320 2.848 2.320 2.848 matrix_ls_to_qs 2 6.0 0.000 0.000 2.423 2.564 dbcsr_sort_data 325 11.1 2.448 2.517 2.448 2.517 dbcsr_new_transposed 4 7.5 0.244 0.253 2.285 2.298 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.249 2.251 dbcsr_frobenius_norm 74 6.6 2.059 2.140 2.200 2.239 dbcsr_add_d 103 6.2 0.000 0.000 2.139 2.213 dbcsr_add_anytype 103 7.2 0.860 0.892 2.138 2.213 rebuild_ks_matrix 3 7.3 0.000 0.000 2.183 2.185 qs_ks_build_kohn_sham_matrix 3 8.3 0.009 0.011 2.183 2.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.568000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6959.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: eb72e4ceddb2b7be0283eb0b0a4cc304b420a2a4 Summary: empty Status: OK