=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 26180e81ded5543d6c735b835809dcd1e45c36e8 ################# 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/01 job id: 41851059 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/02 job id: 41851060 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/03 job id: 41851062 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/04 job id: 41851063 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/05 job id: 41851064 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/06 job id: 41851065 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/07 job id: 41851066 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/08 job id: 41851069 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/09 job id: 41851071 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/10 job id: 41851073 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/11 job id: 41851075 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/12 job id: 41851076 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/13 job id: 41851078 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/14 job id: 41851080 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/15 job id: 41851081 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/16 job id: 41851082 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/17 job id: 41851083 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/18 job id: 41851084 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/19 job id: 41851085 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/20 job id: 41851086 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/21 job id: 41851087 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/22 job id: 41851088 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/23 job id: 41851089 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/24 job id: 41851090 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/25 job id: 41851091 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/26 job id: 41851092 --- 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/26180e81ded5543d6c735b835809dcd1e45c36e8_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 0.021 0.033 133.971 133.972 farming_run 1 2.0 133.415 133.421 133.943 133.946 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.451770E+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 0.010 0.025 115.517 115.517 qs_energies 1 2.0 0.000 0.000 115.300 115.302 mp2_main 1 3.0 0.000 0.000 113.397 113.399 mp2_gpw_main 1 4.0 0.020 0.026 112.562 112.564 mp2_ri_gpw_compute_in 1 5.0 0.172 0.183 93.404 93.850 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.542 55.989 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.169 41.835 47.268 get_2c_integrals 1 6.0 0.000 0.001 37.188 37.680 integrate_v_rspace 273 8.0 0.436 0.448 25.180 30.298 pw_transfer 6555 10.6 0.376 0.403 27.406 28.191 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.040 26.710 grid_integrate_task_list 273 9.0 20.993 26.605 20.993 26.605 fft_wrap_pw1pw2_100 2178 12.4 1.216 1.432 23.601 24.272 compute_2c_integrals 1 7.0 0.002 0.003 19.700 19.701 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.960 19.340 mp2_eri_2c_integrate_gpw 1 9.0 2.375 2.439 18.957 19.337 rpa_ri_compute_en 1 5.0 0.000 0.000 19.049 19.286 cp_fm_cholesky_decompose 12 8.2 17.467 17.975 17.467 17.975 cholesky_decomp 1 7.0 0.000 0.000 16.328 16.838 fft3d_s 5443 13.4 16.166 16.640 16.188 16.663 ao_to_mo_and_store_B_mult_1 272 7.0 10.870 15.596 10.870 15.596 calculate_wavefunction 272 8.0 5.436 5.587 12.572 13.173 rpa_num_int 1 6.0 0.000 0.000 10.712 10.712 rpa_num_int_RPA_matrix_operati 8 7.0 0.010 0.010 10.593 10.618 calc_mat_Q 8 8.0 0.000 0.000 9.390 9.492 contract_S_to_Q 8 9.0 0.000 0.000 8.811 8.914 calc_potential_gpw 544 9.5 0.005 0.006 8.296 8.679 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.002 0.002 8.271 8.543 parallel_gemm_fm 14 9.1 0.000 0.000 8.384 8.479 parallel_gemm_fm_cosma 14 10.1 8.384 8.479 8.384 8.479 potential_pw2rs 545 10.0 0.108 0.111 7.702 8.432 create_integ_mat 1 6.0 0.022 0.027 7.797 7.797 collocate_single_gaussian 272 10.0 0.040 0.043 7.490 7.711 array2fm 1 7.0 0.000 0.000 6.788 7.270 pw_scatter_s 2720 13.7 4.415 4.585 4.415 4.585 pw_gather_s 2722 13.2 3.873 4.238 3.873 4.238 array2fm_buffer_send 1 8.0 3.023 3.151 3.023 3.151 pw_poisson_solve 545 10.5 1.128 1.172 2.199 2.426 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.563393, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2722.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 0.027 0.036 397.441 397.442 farming_run 1 2.0 396.572 396.577 397.399 397.401 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.222959E+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 4492477. 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 0.015 0.046 210.478 210.479 qs_energies 1 2.0 0.000 0.000 210.189 210.196 scf_env_do_scf 1 3.0 0.000 0.000 106.469 106.470 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.576 105.584 rebuild_ks_matrix 4 6.0 0.000 0.000 105.567 105.575 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.567 105.575 hfx_ks_matrix 4 8.0 0.001 0.001 105.188 105.191 integrate_four_center 4 9.0 0.143 0.465 105.187 105.191 mp2_main 1 3.0 0.000 0.000 103.443 103.449 mp2_gpw_main 1 4.0 0.032 0.047 102.538 102.548 integrate_four_center_main 4 10.0 0.078 0.324 96.757 99.504 integrate_four_center_bin 263 11.0 96.680 99.330 96.680 99.330 init_scf_loop 1 4.0 0.000 0.000 92.175 92.175 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 75.226 76.481 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.750 56.004 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.163 42.262 47.394 integrate_v_rspace 95 8.0 0.397 0.563 28.615 33.565 pw_transfer 2240 10.6 0.145 0.178 29.930 30.433 fft_wrap_pw1pw2 1868 11.4 0.018 0.023 28.922 29.427 mp2_ri_gpw_compute_en 1 5.0 0.055 0.064 27.161 29.116 grid_integrate_task_list 95 9.0 23.899 29.057 23.899 29.057 ao_to_mo_and_store_B_mult_1 91 7.0 10.800 28.218 10.800 28.218 fft_wrap_pw1pw2_100 730 12.4 1.307 1.457 26.653 27.137 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.895 25.263 25.273 get_2c_integrals 1 6.0 0.000 0.001 20.377 20.410 compute_2c_integrals 1 7.0 0.002 0.003 19.359 19.362 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.962 19.234 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.969 18.961 19.233 fft3d_s 1823 13.4 18.410 18.682 18.423 18.695 scf_env_do_scf_inner_loop 4 4.0 0.000 0.009 14.293 14.293 calculate_wavefunction 91 8.0 2.031 2.058 9.757 9.977 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.581 8.812 9.419 potential_pw2rs 186 10.0 0.034 0.036 8.639 9.072 local_gemm 172 8.0 8.255 8.840 8.255 8.840 mp2_ri_gpw_compute_en_comm 22 7.0 0.508 0.530 8.227 8.661 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.297 8.636 calc_potential_gpw 182 9.5 0.002 0.002 7.977 8.251 collocate_single_gaussian 91 10.0 0.017 0.022 7.920 8.173 mp_sendrecv_dm3 2068 8.0 6.236 6.633 6.236 6.633 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.410 6.338 6.410 mp_sync 38 10.4 3.081 5.823 3.081 5.823 pw_gather_s 912 13.2 4.895 5.409 4.895 5.409 pw_scatter_s 910 13.7 3.950 4.413 3.950 4.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.536641, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 450.215936E+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 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 0.044 0.180 56.324 56.325 qs_mol_dyn_low 1 2.0 0.005 0.018 55.479 55.486 qs_forces 11 3.9 0.002 0.003 55.224 55.225 qs_energies 11 4.9 0.002 0.004 53.745 53.754 scf_env_do_scf 11 5.9 0.000 0.001 46.493 46.493 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.273 44.273 dbcsr_multiply_generic 2286 12.5 0.091 0.096 35.428 35.913 qs_scf_new_mos 108 7.5 0.000 0.001 33.842 34.125 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.841 34.124 ot_scf_mini 108 9.5 0.002 0.002 32.135 32.320 multiply_cannon 2286 13.5 0.186 0.191 27.089 28.818 multiply_cannon_loop 2286 14.5 1.503 1.578 26.322 28.046 velocity_verlet 10 3.0 0.001 0.002 26.859 26.861 ot_mini 108 10.5 0.001 0.001 20.680 20.934 qs_ot_get_derivative 108 11.5 0.019 0.148 17.638 17.848 mp_waitall_1 267858 16.1 9.389 15.715 9.389 15.715 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 6.265 13.755 multiply_cannon_multrec 54864 15.5 4.173 6.434 8.203 11.656 rebuild_ks_matrix 119 8.3 0.000 0.000 8.134 8.286 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.133 8.286 mp_sum_l 7207 12.9 6.063 7.798 6.063 7.798 multiply_cannon_sync_h2d 54864 15.5 5.849 7.695 5.849 7.695 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.182 7.325 qs_ot_get_p 119 10.4 0.001 0.001 6.673 7.027 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.841 6.309 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.077 6.179 init_scf_run 11 5.9 0.000 0.016 5.895 5.895 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.894 5.895 dbcsr_mm_accdrv_process 76910 16.1 1.197 1.854 3.952 5.338 sum_up_and_integrate 119 10.3 0.013 0.016 4.699 4.706 integrate_v_rspace 119 11.3 0.002 0.002 4.686 4.695 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.309 4.391 calculate_rho_elec 119 8.7 0.011 0.016 4.309 4.391 calculate_first_density_matrix 1 7.0 0.000 0.001 3.714 3.721 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.615 3.702 calculate_dm_sparse 119 9.5 0.000 0.000 3.544 3.672 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 2.016 3.487 jit_kernel_multiply 13 15.8 2.693 3.419 2.693 3.419 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.926 3.115 apply_single 119 13.6 0.000 0.000 2.926 3.115 rs_pw_transfer 974 11.9 0.012 0.014 3.006 3.098 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.762 2.764 ot_diis_step 108 11.5 0.006 0.006 2.707 2.709 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.568 2.633 density_rs2pw 119 9.7 0.004 0.004 2.377 2.470 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.467 2.468 cp_fm_redistribute_end 50 14.0 2.240 2.440 2.245 2.442 cp_fm_diag_elpa_base 50 14.0 0.195 2.352 0.195 2.362 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.003 2.335 2.337 acc_transpose_blocks 54864 15.5 0.226 0.245 1.795 2.268 init_scf_loop 11 6.9 0.000 0.000 2.200 2.200 grid_integrate_task_list 119 12.3 2.021 2.122 2.021 2.122 wfi_extrapolate 11 7.9 0.001 0.001 2.114 2.114 make_m2s 4572 13.5 0.053 0.055 2.020 2.081 mp_sum_d 4129 12.0 1.419 2.050 1.419 2.050 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.006 2.050 potential_pw2rs 119 12.3 0.004 0.005 2.034 2.049 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.002 2.024 make_images 4572 14.5 0.132 0.138 1.939 1.998 pw_transfer 1439 11.6 0.052 0.057 1.867 1.939 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.791 1.866 mp_alltoall_d11v 2130 13.8 1.482 1.639 1.482 1.639 fft3d_ps 1201 14.6 0.370 0.474 1.569 1.637 parallel_gemm_fm 81 9.0 0.000 0.000 1.460 1.465 parallel_gemm_fm_cosma 81 10.0 1.460 1.465 1.460 1.465 fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.386 1.463 mp_waitany 12084 13.8 1.337 1.448 1.337 1.448 grid_collocate_task_list 119 9.7 1.285 1.348 1.285 1.348 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.794 1.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.325000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.090909, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 485.834752E+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 665106. 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 0.090 0.457 42.696 42.748 qs_mol_dyn_low 1 2.0 0.003 0.005 41.727 41.763 qs_forces 11 3.9 0.006 0.031 41.593 41.596 qs_energies 11 4.9 0.006 0.034 39.784 39.789 scf_env_do_scf 11 5.9 0.000 0.001 33.357 33.357 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.788 30.789 dbcsr_multiply_generic 2286 12.5 0.098 0.104 23.042 23.507 qs_scf_new_mos 108 7.5 0.001 0.001 21.264 21.513 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.264 21.512 ot_scf_mini 108 9.5 0.003 0.005 20.325 20.502 velocity_verlet 10 3.0 0.001 0.002 19.390 19.393 multiply_cannon 2286 13.5 0.209 0.218 17.222 18.863 multiply_cannon_loop 2286 14.5 0.901 0.975 15.950 17.808 ot_mini 108 10.5 0.011 0.082 12.846 13.086 mp_waitall_1 217478 16.2 7.063 12.619 7.063 12.619 qs_ot_get_derivative 108 11.5 0.001 0.001 10.120 10.298 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.582 10.185 multiply_cannon_multrec 27432 15.5 1.975 4.506 6.071 8.973 rebuild_ks_matrix 119 8.3 0.000 0.001 7.524 7.694 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.524 7.694 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.632 6.757 dbcsr_mm_accdrv_process 47894 16.0 3.222 5.504 4.026 5.972 mp_sum_l 7207 12.9 3.018 5.108 3.018 5.108 init_scf_run 11 5.9 0.000 0.001 5.044 5.045 scf_env_initial_rho_setup 11 6.9 0.044 0.355 5.044 5.045 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.968 4.973 qs_ot_get_p 119 10.4 0.001 0.001 4.477 4.721 sum_up_and_integrate 119 10.3 0.025 0.029 4.514 4.520 integrate_v_rspace 119 11.3 0.002 0.002 4.489 4.496 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.373 4.489 apply_single 119 13.6 0.000 0.000 3.373 4.488 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.163 4.254 calculate_rho_elec 119 8.7 0.021 0.024 4.163 4.254 make_m2s 4572 13.5 0.051 0.053 2.892 3.206 make_images 4572 14.5 0.201 0.236 2.806 3.119 calculate_first_density_matrix 1 7.0 0.000 0.002 3.107 3.109 rs_pw_transfer 974 11.9 0.010 0.011 2.959 3.051 multiply_cannon_sync_h2d 27432 15.5 2.175 2.821 2.175 2.821 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.782 2.802 ot_diis_step 108 11.5 0.011 0.013 2.655 2.666 init_scf_loop 11 6.9 0.000 0.000 2.537 2.538 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.336 2.432 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.408 2.411 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.344 2.344 calculate_dm_sparse 119 9.5 0.000 0.000 2.236 2.312 density_rs2pw 119 9.7 0.004 0.004 2.197 2.285 potential_pw2rs 119 12.3 0.006 0.007 2.208 2.224 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.093 2.134 pw_transfer 1439 11.6 0.063 0.067 1.954 1.989 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.950 1.951 cp_fm_redistribute_end 50 14.0 1.607 1.922 1.611 1.925 grid_integrate_task_list 119 12.3 1.830 1.911 1.830 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.864 1.900 cp_fm_diag_elpa_base 50 14.0 0.304 1.858 0.312 1.889 mp_alltoall_d11v 2130 13.8 1.723 1.887 1.723 1.887 make_images_data 4572 15.5 0.045 0.051 1.311 1.856 jit_kernel_multiply 8 16.3 0.751 1.704 0.751 1.704 acc_transpose_blocks 27432 15.5 0.107 0.111 1.211 1.701 prepare_preconditioner 11 7.9 0.000 0.000 1.608 1.635 make_preconditioner 11 8.9 0.000 0.000 1.608 1.635 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.117 1.619 fft3d_ps 1201 14.6 0.497 0.548 1.570 1.603 mp_allgather_i34 2286 14.5 0.706 1.585 0.706 1.585 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.497 1.555 wfi_extrapolate 11 7.9 0.001 0.003 1.531 1.531 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.419 1.428 fft_wrap_pw1pw2_140 487 13.2 0.077 0.083 1.369 1.408 grid_collocate_task_list 119 9.7 1.243 1.336 1.243 1.336 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.221 1.269 mp_sum_d 4129 12.0 0.734 1.252 0.734 1.252 acc_transpose_blocks_kernels 27432 16.5 0.180 0.268 0.681 1.089 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.022 1.024 make_images_sizes 4572 15.5 0.005 0.005 0.713 1.002 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.953 0.998 mp_alltoall_i44 4572 16.5 0.709 0.997 0.709 0.997 rs_pw_transfer_PW2RS_50 119 14.3 0.594 0.612 0.804 0.860 mp_alltoall_z22v 1201 16.6 0.775 0.858 0.775 0.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.748000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.272727, yerr=1.135454 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 522.149888E+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 0.105 0.442 35.589 35.590 qs_mol_dyn_low 1 2.0 0.003 0.005 34.904 35.241 qs_forces 11 3.9 0.009 0.052 34.735 34.735 qs_energies 11 4.9 0.002 0.005 33.039 33.045 scf_env_do_scf 11 5.9 0.001 0.001 28.116 28.116 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.754 24.755 dbcsr_multiply_generic 2286 12.5 0.091 0.094 17.550 17.741 velocity_verlet 10 3.0 0.001 0.002 16.733 16.737 qs_scf_new_mos 108 7.5 0.001 0.001 16.104 16.127 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.103 16.126 ot_scf_mini 108 9.5 0.002 0.003 15.329 15.349 multiply_cannon 2286 13.5 0.196 0.203 13.534 14.510 multiply_cannon_loop 2286 14.5 0.640 0.671 12.591 13.641 ot_mini 108 10.5 0.001 0.001 9.579 9.606 qs_ot_get_derivative 108 11.5 0.001 0.002 7.928 7.941 multiply_cannon_multrec 18288 15.5 1.902 2.827 6.758 7.074 rebuild_ks_matrix 119 8.3 0.000 0.000 6.767 6.824 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.767 6.824 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.997 6.047 dbcsr_mm_accdrv_process 38222 16.0 3.937 5.375 4.771 5.612 mp_waitall_1 169478 16.3 3.885 5.034 3.885 5.034 sum_up_and_integrate 119 10.3 0.031 0.033 4.320 4.325 integrate_v_rspace 119 11.3 0.003 0.004 4.289 4.298 qs_ot_get_p 119 10.4 0.001 0.001 3.853 3.877 init_scf_run 11 5.9 0.000 0.001 3.686 3.687 scf_env_initial_rho_setup 11 6.9 0.000 0.002 3.685 3.687 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.593 3.629 calculate_rho_elec 119 8.7 0.030 0.031 3.592 3.628 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.915 3.546 init_scf_loop 11 6.9 0.000 0.002 3.342 3.344 rs_pw_transfer 974 11.9 0.009 0.010 2.743 2.891 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.649 2.713 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.099 2.437 apply_single 119 13.6 0.000 0.000 2.099 2.437 calculate_first_density_matrix 1 7.0 0.000 0.001 2.355 2.357 make_m2s 4572 13.5 0.044 0.044 2.148 2.356 density_rs2pw 119 9.7 0.004 0.004 2.160 2.299 jit_kernel_multiply 12 16.1 0.782 2.277 0.782 2.277 make_images 4572 14.5 0.192 0.204 2.064 2.272 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.102 2.112 potential_pw2rs 119 12.3 0.007 0.008 2.048 2.058 prepare_preconditioner 11 7.9 0.000 0.000 2.042 2.046 make_preconditioner 11 8.9 0.000 0.001 2.041 2.046 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.871 1.961 pw_transfer 1439 11.6 0.064 0.066 1.929 1.949 mp_sum_l 7207 12.9 1.514 1.944 1.514 1.944 calculate_dm_sparse 119 9.5 0.000 0.000 1.883 1.895 grid_integrate_task_list 119 12.3 1.800 1.889 1.800 1.889 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.838 1.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.836 1.838 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.814 1.815 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.792 1.806 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.627 1.644 ot_diis_step 108 11.5 0.017 0.045 1.613 1.613 fft3d_ps 1201 14.6 0.504 0.522 1.525 1.549 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.539 1.540 cp_fm_redistribute_end 50 14.0 1.140 1.511 1.141 1.511 cp_fm_diag_elpa_base 50 14.0 0.353 1.433 0.368 1.476 multiply_cannon_sync_h2d 18288 15.5 1.357 1.474 1.357 1.474 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.353 1.371 grid_collocate_task_list 119 9.7 1.205 1.301 1.205 1.301 acc_transpose_blocks 18288 15.5 0.075 0.076 1.254 1.274 wfi_extrapolate 11 7.9 0.001 0.003 1.272 1.273 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.227 1.236 make_images_data 4572 15.5 0.045 0.049 0.973 1.199 multiply_cannon_metrocomm1 18288 15.5 0.028 0.030 0.534 1.087 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.821 1.086 mp_sum_d 4129 12.0 0.576 1.047 0.576 1.047 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.017 1.038 arnoldi_extremal 119 11.4 0.052 0.407 0.961 1.003 arnoldi_normal_ev 119 12.4 0.004 0.016 0.909 1.002 mp_alltoall_d11v 2130 13.8 0.864 0.991 0.864 0.991 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.981 0.982 mp_alltoall_z22v 1201 16.6 0.836 0.920 0.836 0.920 cp_fm_cholesky_invert 11 10.9 0.865 0.872 0.865 0.872 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.848 0.855 mp_allgather_i34 2286 14.5 0.401 0.847 0.401 0.847 acc_transpose_blocks_kernels 18288 16.5 0.209 0.219 0.814 0.823 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.648 0.720 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.590000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.545455, yerr=2.147457 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 556.470272E+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 0.018 0.036 36.995 36.996 qs_mol_dyn_low 1 2.0 0.003 0.004 36.527 36.577 qs_forces 11 3.9 0.002 0.002 36.453 36.454 qs_energies 11 4.9 0.006 0.007 34.753 34.759 scf_env_do_scf 11 5.9 0.000 0.001 27.918 27.920 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 24.497 24.497 dbcsr_multiply_generic 2286 12.5 0.096 0.098 19.798 19.940 velocity_verlet 10 3.0 0.002 0.002 17.596 17.598 qs_scf_new_mos 108 7.5 0.001 0.001 16.465 16.509 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.464 16.508 multiply_cannon 2286 13.5 0.227 0.267 16.065 16.502 multiply_cannon_loop 2286 14.5 0.935 0.971 15.133 15.610 ot_scf_mini 108 9.5 0.002 0.003 15.522 15.570 multiply_cannon_multrec 27432 15.5 2.377 3.226 9.881 10.465 ot_mini 108 10.5 0.001 0.001 9.668 9.730 dbcsr_mm_accdrv_process 47916 15.9 5.904 8.555 7.408 8.639 qs_ot_get_derivative 108 11.5 0.001 0.001 7.855 7.903 rebuild_ks_matrix 119 8.3 0.000 0.000 6.413 6.469 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.413 6.468 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.691 5.739 init_scf_run 11 5.9 0.000 0.001 5.521 5.522 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.521 5.521 calculate_first_density_matrix 1 7.0 0.000 0.000 4.172 4.173 sum_up_and_integrate 119 10.3 0.035 0.039 3.714 3.723 integrate_v_rspace 119 11.3 0.002 0.003 3.679 3.688 init_scf_loop 11 6.9 0.000 0.000 3.403 3.403 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.873 3.371 qs_ot_get_p 119 10.4 0.001 0.001 3.252 3.322 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.207 3.237 calculate_rho_elec 119 8.7 0.040 0.046 3.206 3.237 calculate_dm_sparse 119 9.5 0.000 0.000 2.939 2.988 mp_waitall_1 145218 16.4 2.160 2.960 2.160 2.960 jit_kernel_multiply 9 15.8 1.443 2.746 1.443 2.746 prepare_preconditioner 11 7.9 0.000 0.000 2.573 2.581 make_preconditioner 11 8.9 0.000 0.000 2.573 2.581 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.171 2.571 apply_single 119 13.6 0.000 0.000 2.171 2.571 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.173 2.504 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.301 2.302 make_m2s 4572 13.5 0.053 0.055 2.206 2.296 make_images 4572 14.5 0.274 0.333 2.100 2.188 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.127 2.142 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.115 2.125 rs_pw_transfer 974 11.9 0.009 0.010 1.930 2.006 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.969 1.978 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.903 1.928 grid_integrate_task_list 119 12.3 1.820 1.904 1.820 1.904 density_rs2pw 119 9.7 0.003 0.004 1.703 1.774 ot_diis_step 108 11.5 0.012 0.013 1.770 1.770 acc_transpose_blocks 27432 15.5 0.112 0.115 1.731 1.767 pw_transfer 1439 11.6 0.063 0.066 1.710 1.740 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.658 1.658 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.620 1.653 multiply_cannon_metrocomm3 27432 15.5 0.037 0.039 0.862 1.618 mp_sum_l 7207 12.9 1.137 1.579 1.137 1.579 potential_pw2rs 119 12.3 0.008 0.010 1.512 1.518 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.430 1.431 cp_fm_redistribute_end 50 14.0 0.944 1.409 0.946 1.409 cp_fm_diag_elpa_base 50 14.0 0.440 1.347 0.461 1.387 fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.322 1.357 fft3d_ps 1201 14.6 0.531 0.583 1.301 1.325 grid_collocate_task_list 119 9.7 1.221 1.307 1.221 1.307 wfi_extrapolate 11 7.9 0.001 0.001 1.303 1.304 acc_transpose_blocks_kernels 27432 16.5 0.266 0.272 1.107 1.126 cp_fm_upper_to_full 72 13.5 0.811 1.124 0.811 1.124 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.098 1.116 dbcsr_complete_redistribute 329 12.2 0.119 0.151 0.782 1.061 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.060 1.061 multiply_cannon_sync_h2d 27432 15.5 0.996 1.050 0.996 1.050 make_images_data 4572 15.5 0.044 0.049 0.865 0.987 hybrid_alltoall_any 4725 16.4 0.061 0.151 0.743 0.905 mp_alltoall_d11v 2130 13.8 0.729 0.904 0.729 0.904 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.869 jit_kernel_transpose 5 15.6 0.841 0.855 0.841 0.855 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.571 0.843 parallel_gemm_fm 81 9.0 0.000 0.000 0.814 0.817 parallel_gemm_fm_cosma 81 10.0 0.814 0.817 0.814 0.817 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.810 0.816 make_basis_sm 11 9.8 0.000 0.000 0.805 0.806 cp_fm_cholesky_invert 11 10.9 0.753 0.756 0.753 0.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.996000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.545455, yerr=3.701686 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 600.985600E+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 0.033 0.348 31.009 31.010 qs_mol_dyn_low 1 2.0 0.003 0.004 30.497 30.522 qs_forces 11 3.9 0.002 0.002 30.432 30.433 qs_energies 11 4.9 0.002 0.002 28.701 28.704 scf_env_do_scf 11 5.9 0.000 0.001 23.030 23.030 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.292 20.292 velocity_verlet 10 3.0 0.002 0.002 15.100 15.103 dbcsr_multiply_generic 2286 12.5 0.090 0.093 13.596 13.753 qs_scf_new_mos 108 7.5 0.001 0.001 12.030 12.069 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.029 12.068 ot_scf_mini 108 9.5 0.002 0.002 11.235 11.268 multiply_cannon 2286 13.5 0.229 0.237 10.630 10.922 multiply_cannon_loop 2286 14.5 0.330 0.344 9.638 9.946 ot_mini 108 10.5 0.001 0.001 6.365 6.407 rebuild_ks_matrix 119 8.3 0.000 0.000 6.238 6.290 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.238 6.289 multiply_cannon_multrec 9144 15.5 1.607 1.926 5.907 6.179 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.580 5.630 qs_ot_get_derivative 108 11.5 0.001 0.001 5.022 5.056 dbcsr_mm_accdrv_process 12550 15.8 3.051 3.872 4.199 4.293 init_scf_run 11 5.9 0.000 0.001 4.201 4.201 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.201 4.201 sum_up_and_integrate 119 10.3 0.038 0.042 3.885 3.893 integrate_v_rspace 119 11.3 0.003 0.003 3.847 3.855 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.548 3.558 calculate_rho_elec 119 8.7 0.059 0.061 3.547 3.558 mp_waitall_1 121218 16.5 2.595 3.185 2.595 3.185 qs_ot_get_p 119 10.4 0.001 0.001 3.010 3.045 calculate_first_density_matrix 1 7.0 0.000 0.000 3.008 3.009 init_scf_loop 11 6.9 0.000 0.000 2.717 2.717 calculate_dm_sparse 119 9.5 0.000 0.000 2.329 2.347 rs_pw_transfer 974 11.9 0.008 0.008 2.118 2.223 make_m2s 4572 13.5 0.034 0.035 1.996 2.128 density_rs2pw 119 9.7 0.004 0.004 1.941 2.055 make_images 4572 14.5 0.268 0.302 1.908 2.039 prepare_preconditioner 11 7.9 0.000 0.000 1.939 1.943 make_preconditioner 11 8.9 0.000 0.000 1.939 1.943 grid_integrate_task_list 119 12.3 1.851 1.930 1.851 1.930 pw_transfer 1439 11.6 0.063 0.066 1.911 1.923 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.911 1.914 jit_kernel_multiply 10 15.8 1.110 1.899 1.110 1.899 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.825 1.853 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.820 1.833 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.721 1.722 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.705 1.706 potential_pw2rs 119 12.3 0.010 0.011 1.639 1.647 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.642 1.647 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.625 1.639 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.533 1.542 fft3d_ps 1201 14.6 0.539 0.551 1.489 1.503 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.430 1.431 fft_wrap_pw1pw2_140 487 13.2 0.081 0.086 1.413 1.426 acc_transpose_blocks 9144 15.5 0.039 0.040 1.387 1.410 cp_fm_redistribute_end 50 14.0 0.713 1.401 0.714 1.403 cp_fm_diag_elpa_base 50 14.0 0.641 1.320 0.686 1.378 grid_collocate_task_list 119 9.7 1.274 1.376 1.274 1.376 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.322 1.349 ot_diis_step 108 11.5 0.013 0.013 1.325 1.326 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.219 1.220 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.190 1.218 apply_single 119 13.6 0.000 0.000 1.190 1.218 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 1.146 1.166 wfi_extrapolate 11 7.9 0.001 0.001 1.150 1.150 make_images_data 4572 15.5 0.039 0.042 0.933 1.137 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.837 1.065 jit_kernel_transpose 5 15.6 1.030 1.049 1.030 1.049 cp_fm_cholesky_invert 11 10.9 1.003 1.007 1.003 1.007 mp_sum_l 7207 12.9 0.843 0.999 0.843 0.999 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.922 mp_alltoall_d11v 2130 13.8 0.853 0.918 0.853 0.918 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.501 0.878 mp_alltoall_z22v 1201 16.6 0.823 0.863 0.823 0.863 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.529 0.821 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.786 mp_allgather_i34 2286 14.5 0.324 0.785 0.324 0.785 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.778 0.785 multiply_cannon_sync_h2d 9144 15.5 0.706 0.784 0.706 0.784 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.677 0.724 parallel_gemm_fm 81 9.0 0.000 0.000 0.628 0.630 parallel_gemm_fm_cosma 81 10.0 0.628 0.629 0.628 0.629 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.010000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.545455, yerr=5.614326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 747.364352E+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 0.054 0.345 43.595 43.596 qs_mol_dyn_low 1 2.0 0.003 0.004 43.082 43.089 qs_forces 11 3.9 0.002 0.002 42.973 42.974 qs_energies 11 4.9 0.001 0.002 40.991 40.995 scf_env_do_scf 11 5.9 0.001 0.001 35.034 35.034 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.879 26.880 velocity_verlet 10 3.0 0.002 0.002 24.319 24.330 dbcsr_multiply_generic 2286 12.5 0.098 0.099 18.614 18.855 qs_scf_new_mos 108 7.5 0.001 0.001 17.252 17.349 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.251 17.348 ot_scf_mini 108 9.5 0.002 0.002 16.080 16.169 multiply_cannon 2286 13.5 0.305 0.312 14.096 15.118 multiply_cannon_loop 2286 14.5 0.344 0.349 12.741 13.735 ot_mini 108 10.5 0.001 0.001 9.524 9.643 multiply_cannon_multrec 9144 15.5 3.408 4.804 8.624 8.752 init_scf_loop 11 6.9 0.000 0.000 8.124 8.125 rebuild_ks_matrix 119 8.3 0.000 0.000 7.362 7.504 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.362 7.504 qs_ot_get_derivative 108 11.5 0.001 0.001 7.342 7.440 prepare_preconditioner 11 7.9 0.000 0.000 7.159 7.172 make_preconditioner 11 8.9 0.000 0.000 7.159 7.172 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.728 7.047 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.680 6.809 dbcsr_mm_accdrv_process 12550 15.8 4.067 5.296 5.092 6.376 cp_fm_upper_to_full 72 14.2 3.196 4.566 3.196 4.566 mp_waitall_1 97218 16.6 3.197 4.281 3.197 4.281 sum_up_and_integrate 119 10.3 0.065 0.066 4.078 4.085 integrate_v_rspace 119 11.3 0.003 0.004 4.013 4.019 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.976 3.980 calculate_rho_elec 119 8.7 0.118 0.121 3.975 3.979 init_scf_run 11 5.9 0.000 0.001 3.919 3.920 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.919 3.919 qs_ot_get_p 119 10.4 0.001 0.001 3.708 3.857 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.659 3.084 make_m2s 4572 13.5 0.037 0.038 2.703 2.919 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.066 2.891 make_images 4572 14.5 0.353 0.382 2.584 2.800 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.533 2.550 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.298 2.540 apply_single 119 13.6 0.000 0.000 2.298 2.540 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.711 2.538 calculate_dm_sparse 119 9.5 0.000 0.000 2.457 2.470 pw_transfer 1439 11.6 0.067 0.067 2.405 2.411 calculate_first_density_matrix 1 7.0 0.000 0.000 2.365 2.368 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.309 2.314 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.287 2.289 mp_sum_l 7207 12.9 1.547 2.288 1.547 2.288 mp_alltoall_i22 627 13.8 1.434 2.282 1.434 2.282 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.426 2.243 ot_diis_step 108 11.5 0.014 0.014 2.148 2.148 grid_integrate_task_list 119 12.3 2.055 2.076 2.055 2.076 density_rs2pw 119 9.7 0.003 0.004 2.017 2.029 fft3d_ps 1201 14.6 0.568 0.577 1.942 1.949 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.939 1.940 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.909 1.910 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.857 1.907 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.863 1.868 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.765 1.766 cp_fm_cholesky_invert 11 10.9 1.671 1.675 1.671 1.675 hybrid_alltoall_any 4725 16.4 0.087 0.149 1.325 1.651 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.609 1.633 make_images_data 4572 15.5 0.042 0.045 1.315 1.628 rs_pw_transfer 974 11.9 0.009 0.009 1.585 1.617 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.550 1.553 cp_fm_diag_elpa_base 50 14.0 1.401 1.451 1.547 1.550 grid_collocate_task_list 119 9.7 1.487 1.503 1.487 1.503 wfi_extrapolate 11 7.9 0.001 0.001 1.489 1.489 potential_pw2rs 119 12.3 0.014 0.015 1.482 1.484 jit_kernel_multiply 8 15.7 0.997 1.445 0.997 1.445 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.436 1.443 mp_alltoall_d11v 2130 13.8 1.349 1.371 1.349 1.371 mp_alltoall_z22v 1201 16.6 1.235 1.256 1.235 1.256 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.196 1.231 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.106 1.123 multiply_cannon_sync_h2d 9144 15.5 1.043 1.047 1.043 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.985 1.009 acc_transpose_blocks 9144 15.5 0.038 0.039 0.996 1.002 qs_create_task_list 11 7.9 0.000 0.001 0.950 0.960 generate_qs_task_list 11 8.9 0.372 0.391 0.949 0.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.900 0.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.596000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=700.818182, yerr=15.566971 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 499.298304E+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 892757. 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 0.012 0.029 85.285 85.286 qs_mol_dyn_low 1 2.0 0.003 0.004 85.030 85.041 qs_forces 11 3.9 0.003 0.003 84.909 84.914 qs_energies 11 4.9 0.029 0.045 82.071 82.085 scf_env_do_scf 11 5.9 0.000 0.001 72.118 72.120 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.231 66.231 dbcsr_multiply_generic 2055 12.4 0.100 0.104 53.331 53.628 qs_scf_new_mos 99 7.5 0.001 0.001 48.697 48.817 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.697 48.817 ot_scf_mini 99 9.5 0.002 0.002 46.244 46.352 multiply_cannon 2055 13.4 0.180 0.186 43.320 44.274 multiply_cannon_loop 2055 14.4 1.565 1.607 42.258 43.259 velocity_verlet 10 3.0 0.003 0.013 42.672 42.679 ot_mini 99 10.5 0.001 0.001 28.174 28.267 qs_ot_get_derivative 99 11.5 0.001 0.001 21.280 21.394 multiply_cannon_multrec 49320 15.4 12.069 12.810 17.237 17.915 rebuild_ks_matrix 110 8.3 0.000 0.000 14.667 14.830 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.667 14.829 mp_waitall_1 241148 16.1 12.233 13.104 12.233 13.104 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.891 13.035 multiply_cannon_sync_h2d 49320 15.4 9.933 10.711 9.933 10.711 qs_ot_get_p 110 10.4 0.001 0.001 9.706 9.825 multiply_cannon_metrocomm3 49320 15.4 0.076 0.082 6.924 8.213 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.327 7.884 init_scf_run 11 5.9 0.000 0.001 7.828 7.828 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.828 7.828 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.225 7.737 apply_single 110 13.6 0.000 0.001 7.225 7.737 sum_up_and_integrate 110 10.3 0.038 0.045 7.237 7.252 integrate_v_rspace 110 11.3 0.003 0.003 7.199 7.223 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.824 6.887 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.591 6.754 calculate_rho_elec 110 8.6 0.020 0.024 6.590 6.753 ot_diis_step 99 11.5 0.005 0.005 6.604 6.605 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.194 6.235 mp_sum_l 6514 12.8 5.358 6.090 5.358 6.090 init_scf_loop 11 6.9 0.000 0.000 5.855 5.856 dbcsr_mm_accdrv_process 87628 16.1 2.098 2.222 5.048 5.391 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.128 5.128 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.633 4.634 cp_fm_redistribute_end 48 14.0 4.037 4.607 4.041 4.608 cp_fm_diag_elpa_base 48 14.0 0.561 4.503 0.564 4.526 calculate_dm_sparse 110 9.5 0.000 0.001 4.283 4.370 make_m2s 4110 13.4 0.059 0.064 4.197 4.334 make_images 4110 14.4 0.178 0.193 4.103 4.244 rs_pw_transfer 902 11.9 0.012 0.014 4.096 4.233 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.183 4.189 wfi_extrapolate 11 7.9 0.001 0.001 4.035 4.035 multiply_cannon_metrocomm1 49320 15.4 0.059 0.063 2.930 3.929 density_rs2pw 110 9.6 0.004 0.004 3.635 3.788 calculate_first_density_matrix 1 7.0 0.000 0.000 3.709 3.712 prepare_preconditioner 11 7.9 0.000 0.000 3.463 3.478 make_preconditioner 11 8.9 0.000 0.000 3.463 3.478 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.366 3.428 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.350 3.395 grid_integrate_task_list 110 12.3 3.258 3.392 3.258 3.392 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.232 3.283 pw_transfer 1331 11.6 0.054 0.066 2.999 3.070 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.911 2.983 potential_pw2rs 110 12.3 0.006 0.007 2.729 2.756 jit_kernel_multiply 13 15.9 2.665 2.730 2.665 2.730 acc_transpose_blocks 49320 15.4 0.215 0.225 2.595 2.729 mp_alltoall_d11v 2046 13.8 2.277 2.728 2.277 2.728 fft3d_ps 1111 14.6 0.741 0.826 2.448 2.514 fft_wrap_pw1pw2_140 451 13.1 0.169 0.188 2.394 2.466 mp_sum_d 3883 11.9 1.659 2.266 1.659 2.266 mp_waitany 14300 13.8 1.973 2.253 1.973 2.253 grid_collocate_task_list 110 9.6 2.089 2.235 2.089 2.235 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.105 2.128 make_images_data 4110 15.4 0.044 0.047 1.852 2.026 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.916 1.932 cp_fm_cholesky_invert 11 10.9 1.876 1.880 1.876 1.880 hybrid_alltoall_any 4261 16.3 0.082 0.483 1.586 1.840 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.286000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.000000, yerr=2.696799 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 586.326016E+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 1884503. 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 0.044 0.198 71.107 71.108 qs_mol_dyn_low 1 2.0 0.004 0.008 70.570 70.621 qs_forces 11 3.9 0.004 0.019 70.206 70.206 qs_energies 11 4.9 0.002 0.004 66.852 66.856 scf_env_do_scf 11 5.9 0.000 0.001 57.190 57.193 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.206 49.206 dbcsr_multiply_generic 2055 12.4 0.109 0.113 38.883 39.110 velocity_verlet 10 3.0 0.008 0.038 36.759 36.767 qs_scf_new_mos 99 7.5 0.001 0.001 33.351 33.460 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.350 33.460 multiply_cannon 2055 13.4 0.221 0.246 31.630 32.996 ot_scf_mini 99 9.5 0.003 0.004 31.674 31.766 multiply_cannon_loop 2055 14.4 0.929 0.955 30.257 31.343 ot_mini 99 10.5 0.033 0.261 19.042 19.143 multiply_cannon_multrec 24660 15.4 7.574 9.311 13.780 15.662 rebuild_ks_matrix 110 8.3 0.000 0.001 13.700 13.805 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.030 13.699 13.805 qs_ot_get_derivative 99 11.5 0.001 0.003 12.754 12.852 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.060 12.159 mp_waitall_1 186928 16.3 8.215 10.791 8.215 10.791 multiply_cannon_sync_h2d 24660 15.4 6.937 8.192 6.937 8.192 init_scf_loop 11 6.9 0.003 0.025 7.946 7.946 multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.320 7.908 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.955 7.738 apply_single 110 13.6 0.000 0.001 6.954 7.737 init_scf_run 11 5.9 0.000 0.001 6.745 6.746 scf_env_initial_rho_setup 11 6.9 0.000 0.002 6.745 6.746 sum_up_and_integrate 110 10.3 0.054 0.061 6.559 6.569 integrate_v_rspace 110 11.3 0.002 0.004 6.505 6.517 dbcsr_mm_accdrv_process 52282 16.1 4.673 5.438 6.047 6.363 ot_diis_step 99 11.5 0.024 0.121 6.201 6.233 qs_ot_get_p 110 10.4 0.001 0.001 6.037 6.170 prepare_preconditioner 11 7.9 0.000 0.000 5.911 5.924 make_preconditioner 11 8.9 0.000 0.001 5.911 5.924 qs_rho_update_rho_low 110 7.6 0.001 0.002 5.713 5.731 calculate_rho_elec 110 8.6 0.039 0.047 5.712 5.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.474 5.638 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.750 5.548 make_m2s 4110 13.4 0.056 0.059 4.314 4.839 make_images 4110 14.4 0.403 0.449 4.211 4.733 qs_ot_p2m_diag 48 11.0 0.029 0.045 4.142 4.161 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.748 3.749 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.707 3.708 wfi_extrapolate 11 7.9 0.001 0.004 3.589 3.591 rs_pw_transfer 902 11.9 0.012 0.014 3.366 3.573 pw_transfer 1331 11.6 0.066 0.070 3.344 3.481 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.398 3.457 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.387 3.450 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.237 3.375 grid_integrate_task_list 110 12.3 3.152 3.292 3.152 3.292 density_rs2pw 110 9.6 0.004 0.004 3.027 3.240 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.166 3.170 cp_fm_redistribute_end 48 14.0 2.362 3.141 2.365 3.143 mp_sum_l 6514 12.8 2.413 3.104 2.413 3.104 cp_fm_diag_elpa_base 48 14.0 0.741 3.010 0.773 3.098 calculate_dm_sparse 110 9.5 0.001 0.001 3.050 3.087 calculate_first_density_matrix 1 7.0 0.000 0.002 3.068 3.071 make_images_data 4110 15.4 0.048 0.051 2.412 2.912 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.151 2.886 fft_wrap_pw1pw2_140 451 13.1 0.200 0.218 2.718 2.852 cp_fm_cholesky_invert 11 10.9 2.787 2.805 2.787 2.805 fft3d_ps 1111 14.6 1.072 1.267 2.593 2.723 potential_pw2rs 110 12.3 0.009 0.009 2.392 2.403 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.333 2.334 grid_collocate_task_list 110 9.6 2.120 2.251 2.120 2.251 jit_kernel_multiply 11 16.2 1.022 2.147 1.022 2.147 mp_alltoall_d11v 2046 13.8 1.845 2.119 1.845 2.119 acc_transpose_blocks 24660 15.4 0.107 0.110 1.877 2.078 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.960 1.979 mp_waitany 10164 13.8 1.595 1.831 1.595 1.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.807 1.822 mp_allgather_i34 2055 14.4 0.700 1.734 0.700 1.734 multiply_cannon_metrocomm4 22605 15.4 0.072 0.077 0.818 1.698 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.659 1.670 mp_irecv_dv 57340 16.2 0.696 1.582 0.696 1.582 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.218 1.329 1.538 qs_env_update_s_mstruct 11 6.9 0.007 0.016 1.384 1.518 dbcsr_complete_redistribute 325 12.2 0.238 0.302 1.205 1.514 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.373 1.478 mp_sum_d 3883 11.9 1.026 1.471 1.026 1.471 acc_transpose_blocks_kernels 24660 16.4 0.307 0.316 1.265 1.466 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.108000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.363636, yerr=7.559133 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 658.866176E+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 0.025 0.054 60.365 60.367 qs_mol_dyn_low 1 2.0 0.006 0.028 59.919 59.934 qs_forces 11 3.9 0.002 0.004 59.751 59.752 qs_energies 11 4.9 0.024 0.078 56.615 56.620 scf_env_do_scf 11 5.9 0.001 0.001 48.303 48.303 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.787 39.792 velocity_verlet 10 3.0 0.005 0.026 31.939 31.941 dbcsr_multiply_generic 2055 12.4 0.109 0.138 29.328 29.579 qs_scf_new_mos 99 7.5 0.001 0.001 25.419 25.530 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.418 25.529 ot_scf_mini 99 9.5 0.003 0.007 24.200 24.318 multiply_cannon 2055 13.4 0.212 0.230 23.149 24.316 multiply_cannon_loop 2055 14.4 0.619 0.633 21.978 23.046 ot_mini 99 10.5 0.001 0.001 14.238 14.356 rebuild_ks_matrix 110 8.3 0.000 0.000 12.068 12.206 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 12.068 12.206 multiply_cannon_multrec 16440 15.4 3.920 5.485 9.978 11.645 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.633 10.760 mp_waitall_1 146766 16.3 7.602 10.351 7.602 10.351 qs_ot_get_derivative 99 11.5 0.001 0.005 9.814 9.935 init_scf_loop 11 6.9 0.001 0.002 8.481 8.506 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.857 7.970 prepare_preconditioner 11 7.9 0.000 0.000 6.703 6.724 make_preconditioner 11 8.9 0.001 0.005 6.702 6.724 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.052 6.397 sum_up_and_integrate 110 10.3 0.060 0.062 6.335 6.350 dbcsr_mm_accdrv_process 34862 16.1 4.734 5.552 5.908 6.342 integrate_v_rspace 110 11.3 0.003 0.003 6.274 6.290 init_scf_run 11 5.9 0.001 0.006 5.740 5.740 scf_env_initial_rho_setup 11 6.9 0.000 0.002 5.739 5.740 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.489 5.501 calculate_rho_elec 110 8.6 0.058 0.058 5.488 5.501 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.961 5.413 apply_single 110 13.6 0.000 0.000 4.961 5.413 qs_ot_get_p 110 10.4 0.001 0.001 5.186 5.328 multiply_cannon_sync_h2d 16440 15.4 3.767 4.644 3.767 4.644 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.931 4.585 make_m2s 4110 13.4 0.049 0.051 4.081 4.456 ot_diis_step 99 11.5 0.011 0.013 4.397 4.397 make_images 4110 14.4 0.395 0.515 3.969 4.343 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.602 3.606 grid_integrate_task_list 110 12.3 3.195 3.395 3.195 3.395 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.271 3.271 pw_transfer 1331 11.6 0.065 0.073 3.128 3.134 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.022 3.031 density_rs2pw 110 9.6 0.004 0.004 2.762 2.963 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.007 2.927 2.929 wfi_extrapolate 11 7.9 0.001 0.003 2.902 2.903 make_images_data 4110 15.4 0.045 0.049 2.372 2.845 rs_pw_transfer 902 11.9 0.011 0.012 2.630 2.839 hybrid_alltoall_any 4261 16.3 0.106 0.377 2.106 2.786 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.773 2.774 calculate_first_density_matrix 1 7.0 0.001 0.004 2.756 2.758 cp_fm_redistribute_end 48 14.0 1.725 2.750 1.727 2.751 cp_fm_diag_elpa_base 48 14.0 0.961 2.614 1.020 2.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.613 2.655 calculate_dm_sparse 110 9.5 0.001 0.001 2.614 2.645 cp_fm_cholesky_invert 11 10.9 2.639 2.645 2.639 2.645 fft_wrap_pw1pw2_140 451 13.1 0.211 0.214 2.600 2.609 multiply_cannon_metrocomm4 14385 15.4 0.045 0.047 0.869 2.369 fft3d_ps 1111 14.6 1.063 1.072 2.335 2.345 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.277 2.335 grid_collocate_task_list 110 9.6 2.174 2.309 2.174 2.309 mp_irecv_dv 48980 15.7 0.800 2.239 0.800 2.239 potential_pw2rs 110 12.3 0.010 0.011 2.167 2.173 jit_kernel_multiply 10 16.4 0.785 2.089 0.785 2.089 mp_alltoall_d11v 2046 13.8 1.752 2.088 1.752 2.088 mp_sum_l 6514 12.8 1.502 2.067 1.502 2.067 qs_energies_init_hamiltonians 11 5.9 0.005 0.009 2.002 2.004 dbcsr_complete_redistribute 325 12.2 0.323 0.346 1.419 1.875 cp_fm_upper_to_full 70 13.6 1.383 1.836 1.383 1.836 acc_transpose_blocks 16440 15.4 0.072 0.074 1.382 1.663 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.651 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.576 1.589 cp_fm_cholesky_decompose 22 10.9 1.565 1.581 1.565 1.581 mp_allgather_i34 2055 14.4 0.489 1.511 0.489 1.511 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.432 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.952 1.397 mp_waitany 17072 13.8 1.147 1.324 1.147 1.324 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.242 1.249 acc_transpose_blocks_kernels 16440 16.4 0.207 0.210 0.961 1.238 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.367000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.909091, yerr=8.989434 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 727.650304E+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 0.065 0.152 69.060 69.061 qs_mol_dyn_low 1 2.0 0.004 0.008 67.528 67.578 qs_forces 11 3.9 0.008 0.031 67.423 67.438 qs_energies 11 4.9 0.005 0.022 63.637 63.647 scf_env_do_scf 11 5.9 0.001 0.003 53.635 53.638 scf_env_do_scf_inner_loop 99 6.5 0.003 0.012 40.711 40.726 velocity_verlet 10 3.0 0.005 0.006 36.803 36.807 dbcsr_multiply_generic 2055 12.4 0.113 0.119 30.262 30.513 qs_scf_new_mos 99 7.5 0.001 0.001 26.350 26.451 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.350 26.451 ot_scf_mini 99 9.5 0.003 0.006 24.728 24.821 multiply_cannon 2055 13.4 0.247 0.271 23.168 24.402 multiply_cannon_loop 2055 14.4 0.884 0.909 21.793 22.500 ot_mini 99 10.5 0.001 0.001 14.363 14.476 multiply_cannon_multrec 24660 15.4 4.186 6.701 13.092 14.261 init_scf_loop 11 6.9 0.002 0.004 12.884 12.915 rebuild_ks_matrix 110 8.3 0.000 0.000 11.893 12.008 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.033 11.892 12.008 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.534 10.633 qs_ot_get_derivative 99 11.5 0.001 0.002 10.182 10.281 prepare_preconditioner 11 7.9 0.000 0.000 10.221 10.235 make_preconditioner 11 8.9 0.000 0.002 10.221 10.235 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.378 9.863 dbcsr_mm_accdrv_process 52304 16.0 7.047 8.464 8.757 9.729 init_scf_run 11 5.9 0.000 0.001 7.053 7.053 scf_env_initial_rho_setup 11 6.9 0.001 0.004 7.053 7.053 mp_waitall_1 126806 16.4 4.609 6.541 4.609 6.541 qs_ot_get_p 110 10.4 0.001 0.001 6.295 6.451 sum_up_and_integrate 110 10.3 0.070 0.076 6.305 6.318 integrate_v_rspace 110 11.3 0.003 0.004 6.235 6.247 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.652 5.662 calculate_rho_elec 110 8.6 0.077 0.081 5.652 5.662 make_m2s 4110 13.4 0.058 0.059 5.365 5.636 make_images 4110 14.4 0.581 0.704 5.226 5.493 cp_fm_upper_to_full 70 13.8 3.369 4.784 3.369 4.784 ot_diis_step 99 11.5 0.012 0.016 4.142 4.143 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.036 4.141 apply_single 110 13.6 0.000 0.000 4.036 4.141 dbcsr_complete_redistribute 325 12.2 0.498 0.578 2.898 4.075 calculate_first_density_matrix 1 7.0 0.003 0.025 3.962 3.965 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.638 3.654 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.615 3.544 calculate_dm_sparse 110 9.5 0.001 0.001 3.507 3.541 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.369 3.540 grid_integrate_task_list 110 12.3 3.276 3.462 3.276 3.462 multiply_cannon_sync_h2d 24660 15.4 3.176 3.349 3.176 3.349 pw_transfer 1331 11.6 0.065 0.072 3.318 3.345 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.282 3.335 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.212 3.242 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.104 3.151 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.148 3.149 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.049 3.054 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.834 2.981 wfi_extrapolate 11 7.9 0.001 0.003 2.971 2.971 make_images_data 4110 15.4 0.046 0.050 2.674 2.963 mp_alltoall_i22 605 13.7 1.703 2.939 1.703 2.939 hybrid_alltoall_any 4261 16.3 0.121 0.458 2.315 2.919 density_rs2pw 110 9.6 0.006 0.023 2.777 2.910 cp_fm_cholesky_invert 11 10.9 2.886 2.897 2.886 2.897 fft_wrap_pw1pw2_140 451 13.1 0.203 0.215 2.724 2.758 rs_pw_transfer 902 11.9 0.011 0.015 2.473 2.653 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.607 2.610 cp_fm_redistribute_end 48 14.0 1.302 2.581 1.304 2.583 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.518 2.568 cp_fm_diag_elpa_base 48 14.0 1.196 2.443 1.275 2.555 fft3d_ps 1111 14.6 1.074 1.111 2.513 2.534 grid_collocate_task_list 110 9.6 2.223 2.427 2.223 2.427 jit_kernel_multiply 11 15.8 1.376 2.407 1.376 2.407 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.393 2.395 mp_sum_d 3881 11.9 1.415 2.147 1.415 2.147 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 2.123 2.139 mp_alltoall_d11v 2046 13.8 1.873 2.127 1.873 2.127 potential_pw2rs 110 12.3 0.013 0.015 2.086 2.094 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.699 2.094 mp_sum_l 6514 12.8 1.097 1.767 1.097 1.767 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.700 1.740 cp_fm_cholesky_decompose 22 10.9 1.638 1.695 1.638 1.695 acc_transpose_blocks 24660 15.4 0.104 0.108 1.609 1.632 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.608 1.621 multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.866 1.522 mp_allgather_i34 2055 14.4 0.471 1.491 0.471 1.491 make_basis_sm 11 9.8 0.000 0.000 1.485 1.491 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.325 1.448 mp_irecv_dv 62702 16.1 0.769 1.446 0.769 1.446 ot_scf_init 11 7.9 0.010 0.038 1.391 1.423 arnoldi_extremal 110 11.4 0.057 0.196 1.316 1.412 mp_waitany 13376 13.8 1.139 1.390 1.139 1.390 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.061000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.636364, yerr=10.056863 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 830.758912E+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 0.028 0.277 56.948 56.949 qs_mol_dyn_low 1 2.0 0.003 0.003 56.405 56.446 qs_forces 11 3.9 0.002 0.002 56.330 56.331 qs_energies 11 4.9 0.003 0.004 52.675 52.680 scf_env_do_scf 11 5.9 0.000 0.001 43.178 43.178 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.188 35.188 velocity_verlet 10 3.0 0.014 0.017 31.169 31.173 dbcsr_multiply_generic 2055 12.4 0.102 0.103 23.597 23.705 qs_scf_new_mos 99 7.5 0.001 0.001 20.758 20.803 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.758 20.802 ot_scf_mini 99 9.5 0.002 0.002 19.497 19.528 multiply_cannon 2055 13.4 0.247 0.259 18.015 19.354 multiply_cannon_loop 2055 14.4 0.322 0.335 16.607 16.873 rebuild_ks_matrix 110 8.3 0.000 0.000 11.728 11.768 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.727 11.768 ot_mini 99 10.5 0.001 0.001 10.531 10.552 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.433 10.468 multiply_cannon_multrec 8220 15.4 3.223 4.516 7.623 8.507 mp_waitall_1 106626 16.5 6.383 8.336 6.383 8.336 init_scf_loop 11 6.9 0.000 0.000 7.940 7.941 qs_ot_get_derivative 99 11.5 0.001 0.001 6.688 6.730 sum_up_and_integrate 110 10.3 0.080 0.082 6.411 6.426 integrate_v_rspace 110 11.3 0.003 0.003 6.331 6.345 prepare_preconditioner 11 7.9 0.000 0.000 6.147 6.150 make_preconditioner 11 8.9 0.000 0.000 6.147 6.150 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.735 5.805 init_scf_run 11 5.9 0.000 0.001 5.797 5.797 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.797 5.797 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.727 5.741 calculate_rho_elec 110 8.6 0.115 0.115 5.727 5.741 qs_ot_get_p 110 10.4 0.001 0.001 5.213 5.241 dbcsr_mm_accdrv_process 17442 15.9 2.852 3.741 4.270 5.194 make_m2s 4110 13.4 0.038 0.039 4.268 4.584 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.017 4.468 make_images 4110 14.4 0.641 0.702 4.140 4.455 ot_diis_step 99 11.5 0.012 0.012 3.804 3.804 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.716 3.755 apply_single 110 13.6 0.000 0.000 3.715 3.755 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.674 3.678 grid_integrate_task_list 110 12.3 3.366 3.488 3.366 3.488 pw_transfer 1331 11.6 0.065 0.070 3.397 3.414 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.371 3.371 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.290 3.310 qs_energies_init_hamiltonians 11 5.9 0.314 0.361 3.185 3.186 multiply_cannon_sync_h2d 8220 15.4 2.921 2.987 2.921 2.987 cp_fm_cholesky_invert 11 10.9 2.966 2.969 2.966 2.969 calculate_first_density_matrix 1 7.0 0.000 0.000 2.968 2.969 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.942 2.943 make_images_data 4110 15.4 0.038 0.043 2.431 2.915 density_rs2pw 110 9.6 0.004 0.004 2.710 2.857 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.844 2.845 hybrid_alltoall_any 4261 16.3 0.201 0.866 2.323 2.838 cp_fm_redistribute_end 48 14.0 0.722 2.816 0.727 2.817 fft_wrap_pw1pw2_140 451 13.1 0.212 0.216 2.791 2.816 cp_fm_diag_elpa_base 48 14.0 1.904 2.619 2.083 2.782 calculate_dm_sparse 110 9.5 0.001 0.001 2.698 2.747 wfi_extrapolate 11 7.9 0.001 0.001 2.744 2.744 rs_pw_transfer 902 11.9 0.010 0.010 2.464 2.616 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.589 2.600 fft3d_ps 1111 14.6 1.121 1.181 2.547 2.583 grid_collocate_task_list 110 9.6 2.330 2.459 2.330 2.459 potential_pw2rs 110 12.3 0.015 0.016 2.140 2.148 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.771 1.989 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.967 1.980 mp_alltoall_d11v 2046 13.8 1.718 1.889 1.718 1.889 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.833 1.848 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.673 1.789 cp_fm_cholesky_decompose 22 10.9 1.721 1.738 1.721 1.738 jit_kernel_multiply 9 15.8 1.109 1.713 1.109 1.713 mp_allgather_i34 2055 14.4 0.588 1.712 0.588 1.712 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.640 1.654 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.632 dbcsr_complete_redistribute 325 12.2 0.567 0.593 1.470 1.558 mp_waitany 9240 13.8 1.211 1.388 1.211 1.388 qs_create_task_list 11 7.9 0.000 0.001 1.236 1.333 generate_qs_task_list 11 8.9 0.378 0.446 1.236 1.332 mp_sum_d 3881 11.9 0.782 1.329 0.782 1.329 acc_transpose_blocks 8220 15.4 0.036 0.037 1.292 1.305 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.850 1.232 mp_alltoall_z22v 1111 16.6 1.183 1.208 1.183 1.208 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.157 1.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.949000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=779.636364, yerr=10.956714 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 1.341604E+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 0.020 0.046 86.680 86.681 qs_mol_dyn_low 1 2.0 0.003 0.004 86.333 86.351 qs_forces 11 3.9 0.002 0.002 86.137 86.138 qs_energies 11 4.9 0.002 0.002 82.121 82.126 scf_env_do_scf 11 5.9 0.001 0.001 71.573 71.573 velocity_verlet 10 3.0 0.063 0.102 55.003 55.012 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.109 43.112 dbcsr_multiply_generic 2055 12.4 0.117 0.119 29.616 29.663 init_scf_loop 11 6.9 0.000 0.000 28.391 28.396 qs_scf_new_mos 99 7.5 0.001 0.001 26.591 26.610 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.590 26.609 prepare_preconditioner 11 7.9 0.000 0.000 26.460 26.464 make_preconditioner 11 8.9 0.000 0.000 26.460 26.464 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.672 25.927 ot_scf_mini 99 9.5 0.002 0.002 24.818 24.836 multiply_cannon 2055 13.4 0.354 0.388 22.275 23.097 multiply_cannon_loop 2055 14.4 0.342 0.344 20.449 20.875 cp_fm_upper_to_full 70 14.2 12.748 18.249 12.748 18.249 ot_mini 99 10.5 0.001 0.001 13.777 13.796 rebuild_ks_matrix 110 8.3 0.000 0.001 13.237 13.260 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.236 13.260 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.052 12.067 dbcsr_complete_redistribute 325 12.2 1.032 1.041 7.422 10.580 multiply_cannon_multrec 8220 15.4 4.360 4.579 9.794 10.207 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.385 9.551 mp_waitall_1 87304 16.6 8.546 9.361 8.546 9.361 qs_ot_get_derivative 99 11.5 0.001 0.001 9.207 9.223 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.772 8.912 mp_alltoall_i22 605 13.7 5.400 8.564 5.400 8.564 sum_up_and_integrate 110 10.3 0.151 0.152 6.646 6.662 integrate_v_rspace 110 11.3 0.004 0.005 6.495 6.512 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.484 6.509 calculate_rho_elec 110 8.6 0.227 0.227 6.484 6.508 init_scf_run 11 5.9 0.000 0.001 6.269 6.269 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.269 6.269 make_m2s 4110 13.4 0.042 0.043 5.487 5.976 dbcsr_mm_accdrv_process 11614 15.7 3.278 3.666 5.291 5.881 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.220 5.830 make_images 4110 14.4 0.876 0.913 5.301 5.791 qs_ot_get_p 110 10.4 0.001 0.001 5.695 5.712 cp_fm_cholesky_invert 11 10.9 5.362 5.366 5.362 5.366 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.679 5.121 apply_single 110 13.6 0.000 0.000 4.678 5.121 ot_diis_step 99 11.5 0.015 0.016 4.543 4.543 qs_ot_p2m_diag 48 11.0 0.152 0.156 4.149 4.157 multiply_cannon_sync_h2d 8220 15.4 3.950 3.959 3.950 3.959 hybrid_alltoall_any 4261 16.3 0.257 0.554 3.081 3.843 pw_transfer 1331 11.6 0.074 0.074 3.782 3.790 make_images_data 4110 15.4 0.041 0.044 3.099 3.747 calculate_dm_sparse 110 9.5 0.001 0.001 3.708 3.725 grid_integrate_task_list 110 12.3 3.660 3.714 3.660 3.714 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.707 3.707 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.685 3.686 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 3.666 3.673 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.831 3.277 wfi_extrapolate 11 7.9 0.001 0.001 3.223 3.223 fft_wrap_pw1pw2_140 451 13.1 0.215 0.220 3.186 3.201 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.088 3.088 cp_fm_diag_elpa_base 48 14.0 2.545 2.743 3.086 3.086 density_rs2pw 110 9.6 0.004 0.004 2.966 2.990 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.982 2.988 calculate_first_density_matrix 1 7.0 0.000 0.000 2.939 2.941 fft3d_ps 1111 14.6 1.276 1.287 2.873 2.882 grid_collocate_task_list 110 9.6 2.629 2.660 2.629 2.660 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.470 2.509 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.458 2.470 jit_kernel_multiply 10 15.3 1.809 2.325 1.809 2.325 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.223 2.284 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.232 2.251 rs_pw_transfer 902 11.9 0.011 0.011 2.167 2.205 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.082 2.156 mp_alltoall_d11v 2046 13.8 2.103 2.143 2.103 2.143 potential_pw2rs 110 12.3 0.022 0.022 2.064 2.070 cp_fm_cholesky_decompose 22 10.9 2.007 2.034 2.007 2.034 qs_create_task_list 11 7.9 0.001 0.001 1.914 1.957 generate_qs_task_list 11 8.9 0.739 0.792 1.914 1.957 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.783 1.812 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.792 1.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.681000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1200.090909, yerr=61.858276 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/15/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 1.086553E+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 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 630.587392E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+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 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2071470. 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 0.016 0.040 204.471 204.472 qs_mol_dyn_low 1 2.0 0.003 0.005 204.037 204.051 qs_forces 11 3.9 0.026 0.187 203.348 203.349 qs_energies 11 4.9 0.004 0.021 197.724 197.735 scf_env_do_scf 11 5.9 0.001 0.001 180.082 180.086 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 159.305 159.307 dbcsr_multiply_generic 2485 12.5 0.168 0.172 124.935 125.535 velocity_verlet 10 3.0 0.002 0.007 121.312 121.322 qs_scf_new_mos 116 7.6 0.001 0.001 120.901 121.197 qs_scf_loop_do_ot 116 8.6 0.001 0.001 120.900 121.196 ot_scf_mini 116 9.6 0.003 0.004 114.391 114.647 multiply_cannon 2485 13.5 0.236 0.242 101.264 102.798 multiply_cannon_loop 2485 14.5 2.081 2.157 99.083 100.625 ot_mini 116 10.6 0.001 0.002 65.673 65.945 multiply_cannon_multrec 59640 15.5 32.845 34.619 42.080 43.924 qs_ot_get_derivative 116 11.6 0.001 0.002 40.918 41.264 rebuild_ks_matrix 127 8.3 0.001 0.001 32.999 33.238 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.029 32.999 33.238 mp_waitall_1 288940 16.2 28.900 32.188 28.900 32.188 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.705 29.918 multiply_cannon_sync_h2d 59640 15.5 27.103 29.168 27.103 29.168 qs_ot_get_p 127 10.4 0.001 0.001 26.734 26.974 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.155 24.813 apply_single 127 13.6 0.001 0.001 24.155 24.813 ot_diis_step 116 11.6 0.028 0.170 24.369 24.510 init_scf_loop 11 6.9 0.000 0.000 20.700 20.702 qs_ot_p2m_diag 82 11.4 0.077 0.091 19.928 20.009 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.890 19.103 multiply_cannon_metrocomm3 59640 15.5 0.111 0.117 15.576 17.676 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.354 17.355 prepare_preconditioner 11 7.9 0.000 0.000 16.030 16.065 make_preconditioner 11 8.9 0.000 0.000 16.030 16.065 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.262 15.399 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.574 14.580 make_m2s 4970 13.5 0.101 0.108 14.171 14.523 cp_fm_redistribute_end 82 14.4 11.507 14.503 11.518 14.506 make_images 4970 14.5 0.404 0.420 14.000 14.364 cp_fm_diag_elpa_base 82 14.4 2.935 14.176 2.968 14.309 sum_up_and_integrate 127 10.3 0.093 0.121 13.884 13.898 integrate_v_rspace 127 11.3 0.006 0.020 13.791 13.809 init_scf_run 11 5.9 0.000 0.001 13.501 13.501 scf_env_initial_rho_setup 11 6.9 0.000 0.002 13.500 13.501 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.606 12.747 calculate_rho_elec 127 8.7 0.044 0.063 12.605 12.746 dbcsr_mm_accdrv_process 123452 16.2 3.255 3.469 8.798 9.465 cp_fm_cholesky_invert 11 10.9 9.198 9.206 9.198 9.206 mp_sum_l 7804 13.0 8.250 9.204 8.250 9.204 wfi_extrapolate 11 7.9 0.001 0.005 9.152 9.152 calculate_dm_sparse 127 9.5 0.001 0.001 8.773 8.841 multiply_cannon_metrocomm1 59640 15.5 0.085 0.090 6.301 8.339 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.076 8.221 make_images_data 4970 15.5 0.072 0.079 7.004 7.991 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.822 7.915 hybrid_alltoall_any 5155 16.4 0.288 2.229 6.138 7.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.420 7.462 grid_integrate_task_list 127 12.3 7.060 7.415 7.060 7.415 density_rs2pw 127 9.7 0.006 0.007 6.430 7.255 pw_transfer 1535 11.6 0.075 0.104 6.892 7.187 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 6.689 6.962 rs_pw_transfer 1038 11.9 0.018 0.019 5.485 6.347 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.238 6.340 fft_wrap_pw1pw2_140 519 13.2 0.445 0.509 5.678 5.848 fft3d_ps 1281 14.7 2.073 2.552 5.486 5.702 mp_alltoall_d11v 2401 14.1 4.291 5.564 4.291 5.564 grid_collocate_task_list 127 9.7 4.690 5.032 4.690 5.032 cp_fm_cholesky_decompose 22 10.9 4.666 4.680 4.666 4.680 potential_pw2rs 127 12.3 0.010 0.011 4.393 4.437 mp_sum_d 4446 12.1 3.615 4.320 3.615 4.320 calculate_first_density_matrix 1 7.0 0.031 0.249 4.193 4.197 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.472000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.363636, yerr=8.347811 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 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 1963542011904 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 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 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 2.166473E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 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 832.036864E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069299E+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 1453842592400 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4077 57311. MP_Allreduce 11232 947. MP_Sync 168 MP_Alltoall 1955 6402077. 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 0.240 0.624 191.816 191.818 qs_mol_dyn_low 1 2.0 0.005 0.009 190.814 190.835 qs_forces 11 3.9 0.007 0.020 190.688 190.689 qs_energies 11 4.9 0.005 0.022 183.663 183.676 scf_env_do_scf 11 5.9 0.004 0.024 166.561 166.571 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.565 132.569 velocity_verlet 10 3.0 0.010 0.029 119.114 119.116 dbcsr_multiply_generic 2485 12.5 0.180 0.192 98.085 99.297 qs_scf_new_mos 116 7.6 0.001 0.001 93.972 94.578 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.971 94.577 ot_scf_mini 116 9.6 0.004 0.005 89.130 89.789 multiply_cannon 2485 13.5 0.475 0.526 77.631 81.939 multiply_cannon_loop 2485 14.5 1.246 1.287 74.292 76.906 ot_mini 116 10.6 0.001 0.001 50.064 50.701 mp_waitall_1 224796 16.4 25.133 38.383 25.133 38.383 multiply_cannon_multrec 29820 15.5 21.907 25.858 31.780 35.929 init_scf_loop 11 6.9 0.061 0.164 33.881 33.883 rebuild_ks_matrix 127 8.3 0.001 0.001 32.795 33.253 qs_ks_build_kohn_sham_matrix 127 9.3 0.020 0.034 32.794 33.252 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.554 29.949 prepare_preconditioner 11 7.9 0.000 0.000 29.089 29.151 make_preconditioner 11 8.9 0.000 0.001 29.089 29.151 qs_ot_get_derivative 116 11.6 0.001 0.002 28.199 28.875 make_full_inverse_cholesky 11 9.9 0.000 0.001 27.778 28.286 multiply_cannon_metrocomm3 29820 15.5 0.095 0.100 15.666 27.899 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.891 23.108 apply_single 127 13.6 0.001 0.001 21.891 23.108 ot_diis_step 116 11.6 0.015 0.018 21.696 21.699 qs_ot_get_p 127 10.4 0.001 0.003 20.813 21.607 multiply_cannon_sync_h2d 29820 15.5 19.163 21.584 19.163 21.584 cp_fm_cholesky_invert 11 10.9 17.236 17.248 17.236 17.248 qs_ot_p2m_diag 82 11.4 0.185 0.214 16.059 16.094 make_m2s 4970 13.5 0.089 0.095 14.438 15.977 make_images 4970 14.5 1.167 1.356 14.241 15.781 cp_dbcsr_syevd 82 12.4 0.006 0.008 14.917 14.918 sum_up_and_integrate 127 10.3 0.120 0.164 14.402 14.458 integrate_v_rspace 127 11.3 0.004 0.005 14.282 14.319 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.945 12.982 calculate_rho_elec 127 8.7 0.087 0.104 12.944 12.981 init_scf_run 11 5.9 0.000 0.001 12.189 12.191 scf_env_initial_rho_setup 11 6.9 0.000 0.002 12.189 12.190 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.816 11.827 cp_fm_redistribute_end 82 14.4 6.919 11.757 6.934 11.763 cp_fm_diag_elpa_base 82 14.4 4.595 11.265 4.809 11.616 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 10.905 11.397 multiply_cannon_metrocomm4 27335 15.5 0.094 0.110 3.738 10.813 make_images_data 4970 15.5 0.067 0.075 8.764 10.594 mp_irecv_dv 68888 16.3 3.549 10.431 3.549 10.431 dbcsr_mm_accdrv_process 61726 16.2 4.622 5.372 9.334 9.982 hybrid_alltoall_any 5155 16.4 0.340 1.473 7.385 9.854 wfi_extrapolate 11 7.9 0.002 0.007 8.697 8.697 pw_transfer 1535 11.6 0.085 0.097 7.795 7.857 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.572 7.625 grid_integrate_task_list 127 12.3 7.085 7.442 7.085 7.442 density_rs2pw 127 9.7 0.006 0.007 6.777 7.333 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.303 7.097 cp_fm_cholesky_decompose 22 10.9 6.985 7.059 6.985 7.059 calculate_dm_sparse 127 9.5 0.001 0.001 6.536 6.682 fft_wrap_pw1pw2_140 519 13.2 0.467 0.510 6.607 6.673 mp_sum_l 7804 13.0 4.575 6.659 4.575 6.659 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.642 6.651 rs_pw_transfer 1038 11.9 0.015 0.017 5.662 6.173 fft3d_ps 1281 14.7 2.783 2.929 5.953 5.990 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.601 5.733 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.379 5.461 mp_alltoall_d11v 2401 14.1 4.362 5.339 4.362 5.339 grid_collocate_task_list 127 9.7 4.867 5.227 4.867 5.227 mp_allgather_i34 2485 14.5 1.913 4.979 1.913 4.979 potential_pw2rs 127 12.3 0.015 0.016 4.808 4.827 mp_sum_d 4442 12.1 2.904 4.275 2.904 4.275 dbcsr_complete_redistribute 393 12.7 0.770 0.853 3.368 4.262 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.818000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.545455, yerr=3.869781 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 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 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 942.247936E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56816. MP_Allreduce 11321 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_ISendRecv 15996 75008. MP_Wait 29984 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.145 0.829 181.535 181.536 qs_mol_dyn_low 1 2.0 0.004 0.007 180.266 180.279 qs_forces 11 3.9 0.012 0.059 179.827 179.833 qs_energies 11 4.9 0.002 0.005 173.283 173.298 scf_env_do_scf 11 5.9 0.002 0.009 156.250 156.254 scf_env_do_scf_inner_loop 118 6.6 0.006 0.032 120.163 120.172 velocity_verlet 10 3.0 0.007 0.020 114.281 114.293 dbcsr_multiply_generic 2527 12.6 0.179 0.183 83.720 84.792 qs_scf_new_mos 118 7.6 0.001 0.001 82.976 83.306 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.975 83.305 ot_scf_mini 118 9.6 0.004 0.006 78.768 79.146 multiply_cannon 2527 13.6 0.500 0.529 63.169 67.297 multiply_cannon_loop 2527 14.6 0.867 0.903 60.064 62.880 ot_mini 118 10.6 0.003 0.016 44.055 44.416 mp_waitall_1 179876 16.5 26.672 36.143 26.672 36.143 init_scf_loop 11 6.9 0.055 0.443 35.987 36.003 prepare_preconditioner 11 7.9 0.000 0.000 31.308 31.354 make_preconditioner 11 8.9 0.004 0.041 31.308 31.354 rebuild_ks_matrix 129 8.3 0.001 0.001 30.581 31.084 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 30.580 31.083 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.943 30.306 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.665 28.125 multiply_cannon_multrec 20216 15.6 13.386 16.901 22.475 25.972 multiply_cannon_metrocomm3 20216 15.6 0.059 0.062 15.909 25.304 qs_ot_get_derivative 118 11.6 0.001 0.002 23.428 23.808 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.268 21.414 apply_single 129 13.6 0.001 0.001 20.267 21.414 ot_diis_step 118 11.6 0.068 0.419 20.515 20.517 qs_ot_get_p 129 10.4 0.002 0.008 19.996 20.388 make_m2s 5054 13.6 0.081 0.087 15.351 16.254 make_images 5054 14.6 1.209 1.330 15.122 16.025 multiply_cannon_sync_h2d 20216 15.6 14.373 15.814 14.373 15.814 qs_ot_p2m_diag 83 11.4 0.266 0.273 15.475 15.487 cp_fm_cholesky_invert 11 10.9 14.638 14.648 14.638 14.648 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.424 14.427 sum_up_and_integrate 129 10.3 0.136 0.147 14.369 14.399 integrate_v_rspace 129 11.3 0.004 0.004 14.233 14.265 qs_rho_update_rho_low 129 7.7 0.001 0.003 13.526 13.584 calculate_rho_elec 129 8.7 0.132 0.148 13.525 13.583 init_scf_run 11 5.9 0.000 0.001 11.605 11.605 scf_env_initial_rho_setup 11 6.9 0.026 0.208 11.604 11.605 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.371 11.372 cp_fm_redistribute_end 83 14.4 4.286 11.309 4.300 11.311 cp_fm_diag_elpa_base 83 14.4 6.580 10.714 6.991 11.216 make_images_data 5054 15.6 0.062 0.069 9.627 10.958 hybrid_alltoall_any 5240 16.5 0.436 1.994 8.265 10.008 multiply_cannon_metrocomm4 17689 15.6 0.062 0.072 3.531 9.520 mp_irecv_dv 50625 16.2 3.409 9.273 3.409 9.273 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.990 9.265 dbcsr_mm_accdrv_process 41830 16.2 4.679 5.733 8.542 8.744 pw_transfer 1559 11.6 0.085 0.104 7.949 8.064 grid_integrate_task_list 129 12.3 7.384 7.896 7.384 7.896 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 7.724 7.844 cp_fm_cholesky_decompose 22 10.9 7.497 7.527 7.497 7.527 cp_fm_upper_to_full 105 14.5 5.742 7.434 5.742 7.434 wfi_extrapolate 11 7.9 0.001 0.001 7.416 7.416 density_rs2pw 129 9.7 0.006 0.006 6.659 6.993 fft_wrap_pw1pw2_140 527 13.2 0.483 0.539 6.787 6.908 dbcsr_complete_redistribute 395 12.7 1.192 1.221 4.895 6.724 calculate_dm_sparse 129 9.5 0.001 0.001 6.076 6.190 fft3d_ps 1301 14.7 2.716 2.923 5.970 6.052 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.734 5.741 rs_pw_transfer 1054 12.0 0.014 0.014 5.258 5.693 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.889 5.586 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.691 5.520 grid_collocate_task_list 129 9.7 5.110 5.507 5.110 5.507 mp_alltoall_d11v 2423 14.1 4.526 5.293 4.526 5.293 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.781 4.897 mp_sum_l 7930 13.1 3.514 4.787 3.514 4.787 mp_allgather_i34 2527 14.6 1.611 4.786 1.611 4.786 potential_pw2rs 129 12.3 0.021 0.023 4.628 4.656 mp_alltoall_i22 718 14.1 2.307 4.302 2.307 4.302 qs_energies_init_hamiltonians 11 5.9 0.003 0.015 4.149 4.157 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.124 4.151 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.340 4.098 mp_sum_d 4494 12.2 2.815 3.919 2.815 3.919 dbcsr_dot_sd 1330 12.0 1.062 1.076 2.843 3.731 calculate_first_density_matrix 1 7.0 0.000 0.001 3.642 3.646 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=181.536000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=895.000000, yerr=8.728220 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.137471E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56626. MP_Allreduce 11356 1063. MP_Sync 172 MP_Alltoall 1724 12509632. MP_ISendRecv 11868 75008. MP_Wait 28546 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.081 191.913 191.918 qs_mol_dyn_low 1 2.0 0.004 0.005 191.413 191.471 qs_forces 11 3.9 0.004 0.006 191.251 191.261 qs_energies 11 4.9 0.009 0.023 184.241 184.254 scf_env_do_scf 11 5.9 0.006 0.024 167.265 167.275 velocity_verlet 10 3.0 0.002 0.003 126.614 126.618 scf_env_do_scf_inner_loop 118 6.6 0.009 0.035 119.280 119.332 qs_scf_new_mos 118 7.6 0.001 0.001 83.153 83.506 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.153 83.505 dbcsr_multiply_generic 2529 12.6 0.187 0.192 81.083 81.922 ot_scf_mini 118 9.6 0.004 0.007 78.599 78.936 multiply_cannon 2529 13.6 0.560 0.597 55.549 58.286 multiply_cannon_loop 2529 14.6 1.190 1.219 51.813 53.601 init_scf_loop 11 6.9 0.001 0.002 47.858 47.978 ot_mini 118 10.6 0.001 0.002 43.603 43.960 prepare_preconditioner 11 7.9 0.000 0.000 43.403 43.453 make_preconditioner 11 8.9 0.004 0.017 43.403 43.453 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.759 41.902 multiply_cannon_multrec 30348 15.6 14.245 19.669 26.421 31.375 rebuild_ks_matrix 129 8.3 0.001 0.001 29.472 29.740 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.022 29.471 29.739 mp_waitall_1 155106 16.5 18.352 28.501 18.352 28.501 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.702 26.938 qs_ot_get_derivative 118 11.6 0.042 0.113 23.623 23.963 make_m2s 5058 13.6 0.096 0.099 20.772 21.814 qs_ot_get_p 129 10.4 0.001 0.001 21.265 21.650 make_images 5058 14.6 1.994 2.332 20.467 21.506 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.317 19.910 apply_single 129 13.6 0.001 0.001 19.317 19.910 ot_diis_step 118 11.6 0.027 0.053 19.831 19.838 cp_fm_upper_to_full 106 14.7 11.397 16.913 11.397 16.913 qs_ot_p2m_diag 84 11.4 0.348 0.395 16.553 16.606 cp_fm_cholesky_invert 11 10.9 16.563 16.572 16.563 16.572 cp_dbcsr_syevd 84 12.4 0.005 0.005 15.244 15.246 multiply_cannon_metrocomm3 30348 15.6 0.047 0.049 6.561 15.063 sum_up_and_integrate 129 10.3 0.143 0.156 14.378 14.403 integrate_v_rspace 129 11.3 0.004 0.004 14.234 14.260 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.226 13.261 calculate_rho_elec 129 8.7 0.177 0.192 13.225 13.260 dbcsr_complete_redistribute 397 12.7 1.515 1.632 9.308 13.162 make_images_data 5058 15.6 0.065 0.069 11.211 12.945 multiply_cannon_sync_h2d 30348 15.6 11.867 12.627 11.867 12.627 dbcsr_mm_accdrv_process 62780 16.2 7.462 8.657 11.747 12.390 cp_fm_diag_elpa 84 13.4 0.000 0.000 12.104 12.107 cp_fm_redistribute_end 84 14.4 2.074 12.021 2.090 12.026 cp_fm_diag_elpa_base 84 14.4 9.275 11.385 9.893 11.884 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.924 11.768 hybrid_alltoall_any 5245 16.5 0.531 2.224 9.959 11.640 init_scf_run 11 5.9 0.000 0.001 10.852 10.853 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.851 10.853 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.617 10.354 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.747 9.956 mp_alltoall_i22 720 14.1 5.811 9.586 5.811 9.586 pw_transfer 1559 11.6 0.086 0.101 7.866 7.963 cp_fm_cholesky_decompose 22 10.9 7.766 7.909 7.766 7.909 grid_integrate_task_list 129 12.3 7.608 7.839 7.608 7.839 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 7.639 7.739 wfi_extrapolate 11 7.9 0.002 0.005 7.643 7.644 multiply_cannon_metrocomm4 25290 15.6 0.074 0.085 2.803 7.289 mp_irecv_dv 76751 16.2 2.660 7.024 2.660 7.024 fft_wrap_pw1pw2_140 527 13.2 0.486 0.494 6.748 6.876 density_rs2pw 129 9.7 0.006 0.006 6.293 6.773 calculate_dm_sparse 129 9.5 0.001 0.001 6.278 6.363 fft3d_ps 1301 14.7 2.826 2.911 5.854 5.932 grid_collocate_task_list 129 9.7 5.242 5.745 5.242 5.745 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.521 5.577 rs_pw_transfer 1054 12.0 0.014 0.015 5.003 5.400 mp_alltoall_d11v 2429 14.1 4.896 5.283 4.896 5.283 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.737 4.889 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.599 4.603 potential_pw2rs 129 12.3 0.023 0.024 4.530 4.542 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.416 4.497 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.317 4.376 mp_sum_l 7936 13.1 2.810 3.860 2.810 3.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.918000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1075.636364, yerr=16.587360 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/19/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 5.820059E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.499775E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+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 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58222. MP_Allreduce 11000 1175. MP_Sync 86 MP_Alltoall 1700 18828189. MP_ISendRecv 7620 122880. MP_Wait 19810 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.051 175.547 175.548 qs_mol_dyn_low 1 2.0 0.003 0.004 174.691 174.703 qs_forces 11 3.9 0.003 0.003 174.564 174.570 qs_energies 11 4.9 0.002 0.002 167.167 167.174 scf_env_do_scf 11 5.9 0.001 0.001 149.875 149.891 velocity_verlet 10 3.0 0.002 0.002 113.947 113.953 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.588 112.589 qs_scf_new_mos 116 7.6 0.001 0.001 76.639 76.726 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.638 76.725 dbcsr_multiply_generic 2485 12.5 0.175 0.180 74.918 75.505 ot_scf_mini 116 9.6 0.004 0.004 72.175 72.248 multiply_cannon 2485 13.5 0.583 0.630 54.426 59.134 multiply_cannon_loop 2485 14.5 0.445 0.457 49.511 50.598 ot_mini 116 10.6 0.001 0.001 40.073 40.145 init_scf_loop 11 6.9 0.000 0.000 37.133 37.134 mp_waitall_1 128490 16.6 26.459 33.632 26.459 33.632 prepare_preconditioner 11 7.9 0.000 0.000 32.883 32.919 make_preconditioner 11 8.9 0.000 0.000 32.883 32.919 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.605 30.872 rebuild_ks_matrix 127 8.3 0.001 0.001 29.237 29.403 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.237 29.402 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.671 26.830 multiply_cannon_multrec 9940 15.5 10.356 14.088 17.648 20.468 qs_ot_get_derivative 116 11.6 0.002 0.002 20.196 20.265 ot_diis_step 116 11.6 0.020 0.020 19.797 19.799 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.332 19.697 apply_single 127 13.6 0.001 0.001 19.332 19.697 multiply_cannon_metrocomm3 9940 15.5 0.022 0.023 12.076 19.367 qs_ot_get_p 127 10.4 0.001 0.001 19.027 19.117 cp_fm_cholesky_invert 11 10.9 18.879 18.895 18.879 18.895 make_m2s 4970 13.5 0.066 0.069 16.610 18.721 make_images 4970 14.5 2.295 2.636 16.310 18.422 qs_ot_p2m_diag 82 11.4 0.490 0.495 14.899 14.915 sum_up_and_integrate 127 10.3 0.180 0.189 14.223 14.598 integrate_v_rspace 127 11.3 0.004 0.004 14.042 14.410 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.747 13.750 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.278 13.314 calculate_rho_elec 127 8.7 0.257 0.268 13.277 13.313 make_images_data 4970 15.5 0.053 0.060 10.099 12.625 hybrid_alltoall_any 5155 16.4 0.833 3.756 9.776 12.354 multiply_cannon_sync_h2d 9940 15.5 11.533 11.917 11.533 11.917 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.657 10.669 cp_fm_diag_elpa_base 82 14.4 10.410 10.480 10.653 10.665 init_scf_run 11 5.9 0.000 0.001 10.485 10.486 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.485 10.485 pw_transfer 1535 11.6 0.083 0.090 8.150 8.504 cp_fm_cholesky_decompose 22 10.9 8.207 8.359 8.207 8.359 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.931 8.288 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.154 8.237 grid_integrate_task_list 127 12.3 7.705 8.081 7.705 8.081 mp_allgather_i34 2485 14.5 3.124 7.751 3.124 7.751 multiply_cannon_metrocomm1 9940 15.5 0.029 0.029 4.639 7.606 dbcsr_mm_accdrv_process 20590 16.1 2.612 3.450 6.923 7.552 wfi_extrapolate 11 7.9 0.001 0.001 7.481 7.481 fft_wrap_pw1pw2_140 519 13.2 0.498 0.519 6.947 7.301 fft3d_ps 1281 14.7 2.703 2.790 6.105 6.472 density_rs2pw 127 9.7 0.005 0.006 6.116 6.415 calculate_dm_sparse 127 9.5 0.001 0.001 6.118 6.185 dbcsr_complete_redistribute 393 12.7 2.154 2.254 5.469 5.873 grid_collocate_task_list 127 9.7 5.453 5.740 5.453 5.740 mp_alltoall_d11v 2401 14.1 4.930 5.558 4.930 5.558 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.267 5.268 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.251 5.260 potential_pw2rs 127 12.3 0.026 0.027 4.300 4.652 rs_pw_transfer 1038 11.9 0.013 0.013 4.288 4.610 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.101 4.136 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.623 3.978 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.567 3.864 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.811 3.857 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.846 3.743 mp_irecv_dv 28618 15.9 1.813 3.684 1.813 3.684 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.585 3.644 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=175.548000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1399.909091, yerr=45.408158 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 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 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 11.785520E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.014238E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591885696 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 58831. MP_Allreduce 11057 1512. MP_Sync 87 MP_Alltoall 1724 36993716. 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 0.043 0.071 294.951 294.951 qs_mol_dyn_low 1 2.0 0.003 0.004 294.377 294.388 qs_forces 11 3.9 0.003 0.003 294.166 294.170 qs_energies 11 4.9 0.002 0.003 285.678 285.691 scf_env_do_scf 11 5.9 0.001 0.001 262.647 262.662 velocity_verlet 10 3.0 0.109 0.114 211.194 211.203 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 136.950 136.952 init_scf_loop 11 6.9 0.000 0.000 125.446 125.449 prepare_preconditioner 11 7.9 0.000 0.000 120.700 120.735 make_preconditioner 11 8.9 0.000 0.000 120.700 120.734 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.907 117.864 qs_scf_new_mos 118 7.6 0.001 0.001 94.016 94.157 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.015 94.156 ot_scf_mini 118 9.6 0.004 0.004 89.117 89.171 dbcsr_multiply_generic 2527 12.6 0.211 0.219 87.275 87.826 cp_fm_upper_to_full 105 14.8 53.334 76.081 53.334 76.081 multiply_cannon 2527 13.6 0.709 0.758 61.554 62.989 multiply_cannon_loop 2527 14.6 0.477 0.481 57.435 58.705 ot_mini 118 10.6 0.001 0.001 46.583 46.630 dbcsr_complete_redistribute 395 12.7 4.017 4.052 29.506 42.319 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.063 38.798 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.747 36.292 mp_alltoall_i22 718 14.1 21.601 34.296 21.601 34.296 cp_fm_cholesky_invert 11 10.9 34.072 34.078 34.072 34.078 rebuild_ks_matrix 129 8.3 0.001 0.001 33.983 34.051 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.982 34.051 mp_waitall_1 106306 16.7 29.582 33.236 29.582 33.236 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.804 31.875 qs_ot_get_p 129 10.4 0.001 0.001 26.822 26.869 qs_ot_get_derivative 118 11.6 0.002 0.002 25.798 25.857 qs_ot_p2m_diag 83 11.4 0.879 0.886 22.397 22.427 make_m2s 5054 13.6 0.078 0.080 20.510 21.825 make_images 5054 14.6 3.786 3.877 20.031 21.348 ot_diis_step 118 11.6 0.023 0.023 20.743 20.744 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.192 20.673 apply_single 129 13.6 0.001 0.001 20.192 20.673 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.613 20.617 multiply_cannon_metrocomm3 10108 15.6 0.023 0.023 19.494 20.569 multiply_cannon_multrec 10108 15.6 10.681 12.450 19.376 19.873 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.275 17.280 cp_fm_diag_elpa_base 83 14.4 12.927 14.508 17.271 17.274 sum_up_and_integrate 129 10.3 0.324 0.327 15.910 16.007 multiply_cannon_sync_h2d 10108 15.6 15.785 15.802 15.785 15.802 integrate_v_rspace 129 11.3 0.004 0.004 15.585 15.681 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.391 15.407 calculate_rho_elec 129 8.7 0.488 0.488 15.390 15.406 hybrid_alltoall_any 5240 16.5 1.311 3.049 11.091 13.306 make_images_data 5054 15.6 0.061 0.065 11.098 13.265 init_scf_run 11 5.9 0.000 0.001 13.101 13.101 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.100 13.101 dbcsr_mm_accdrv_process 20926 16.1 4.031 5.907 8.456 10.205 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.824 9.880 cp_fm_cholesky_decompose 22 10.9 9.110 9.149 9.110 9.149 grid_integrate_task_list 129 12.3 8.595 8.777 8.595 8.777 pw_transfer 1559 11.6 0.092 0.092 8.611 8.627 wfi_extrapolate 11 7.9 0.001 0.001 8.621 8.622 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.374 8.389 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 7.973 7.974 calculate_dm_sparse 129 9.5 0.001 0.001 7.476 7.584 fft_wrap_pw1pw2_140 527 13.2 0.545 0.550 7.385 7.400 mp_alltoall_d11v 2423 14.1 7.215 7.343 7.215 7.343 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.671 6.767 grid_collocate_task_list 129 9.7 6.385 6.422 6.385 6.422 fft3d_ps 1301 14.7 2.785 2.809 6.401 6.416 density_rs2pw 129 9.7 0.005 0.005 6.220 6.255 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.114 6.212 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 5.358 6.004 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.951000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2645.272727, yerr=192.875886 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 1.260032E+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 0.052 0.229 85.668 85.669 qs_energies 1 2.0 0.000 0.000 84.834 84.841 ls_scf 1 3.0 0.002 0.013 83.818 83.825 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.814 73.007 multiply_cannon 111 7.7 0.017 0.020 56.024 57.017 multiply_cannon_loop 111 8.7 0.211 0.224 52.555 53.803 ls_scf_main 1 4.0 0.000 0.003 52.225 52.226 density_matrix_trs4 2 5.0 0.002 0.003 46.777 46.875 ls_scf_init_scf 1 4.0 0.000 0.000 28.539 28.541 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.351 27.400 mp_waitall_1 11316 10.9 22.451 25.805 22.451 25.805 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.199 25.217 multiply_cannon_multrec 2664 9.7 8.166 8.854 15.585 17.286 multiply_cannon_sync_h2d 2664 9.7 13.630 16.057 13.630 16.057 make_m2s 222 7.7 0.009 0.012 13.129 13.723 make_images 222 8.7 0.102 0.111 13.107 13.703 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.576 11.884 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.531 8.560 make_images_data 222 9.7 0.005 0.006 7.679 8.283 dbcsr_mm_accdrv_process 4760 10.4 0.516 0.616 7.038 8.026 hybrid_alltoall_any 227 10.6 0.218 1.851 6.630 7.813 dbcsr_mm_accdrv_process_sort 4760 11.4 6.321 7.226 6.321 7.226 calculate_norms 4752 9.8 5.505 6.134 5.505 6.134 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.058 5.198 mp_sum_l 807 5.4 3.178 4.656 3.178 4.656 multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.058 3.542 mp_irecv_dv 6231 10.9 2.041 3.511 2.041 3.511 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.339 3.473 make_images_sizes 222 9.7 0.000 0.000 0.679 3.457 mp_alltoall_i44 222 10.7 0.678 3.457 0.678 3.457 arnoldi_extremal 4 6.8 0.000 0.000 3.244 3.277 arnoldi_normal_ev 4 7.8 0.001 0.002 3.244 3.277 build_subspace 16 8.4 0.009 0.012 3.113 3.128 ls_scf_post 1 4.0 0.000 0.001 3.053 3.061 ls_scf_store_result 1 5.0 0.000 0.000 2.876 2.916 dbcsr_special_finalize 555 9.7 0.005 0.006 2.404 2.852 dbcsr_merge_single_wm 555 10.7 0.472 0.613 2.395 2.843 make_images_pack 222 9.7 2.217 2.633 2.219 2.634 dbcsr_sort_data 658 11.4 2.180 2.551 2.180 2.551 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.301 2.538 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.455 2.068 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.187 2.260 buffer_matrices_ensure_size 222 8.7 1.767 2.119 1.767 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.826 1.829 rebuild_ks_matrix 3 7.3 0.000 0.000 1.816 1.820 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.060 1.816 1.820 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.669000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 2.097238E+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 0.246 0.598 92.016 92.018 qs_energies 1 2.0 0.000 0.000 90.578 90.587 ls_scf 1 3.0 0.004 0.016 89.190 89.195 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.259 75.579 multiply_cannon 111 7.7 0.028 0.039 53.228 57.099 ls_scf_main 1 4.0 0.000 0.002 54.849 54.854 multiply_cannon_loop 111 8.7 0.117 0.124 49.938 53.192 density_matrix_trs4 2 5.0 0.002 0.003 49.231 49.442 ls_scf_init_scf 1 4.0 0.000 0.001 30.801 30.802 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.652 29.761 mp_waitall_1 9246 10.9 20.748 29.375 20.748 29.375 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.260 27.278 multiply_cannon_multrec 1332 9.7 13.186 16.340 22.556 26.822 multiply_cannon_metrocomm3 1332 9.7 0.007 0.009 11.525 20.127 make_m2s 222 7.7 0.007 0.008 15.244 15.845 make_images 222 8.7 1.584 1.975 15.214 15.815 dbcsr_mm_accdrv_process 4041 10.4 0.272 0.452 8.966 10.555 dbcsr_mm_accdrv_process_sort 4041 11.4 8.558 10.103 8.558 10.103 make_images_data 222 9.7 0.004 0.005 8.634 9.525 hybrid_alltoall_any 227 10.6 0.522 2.460 8.047 8.846 mp_sum_l 807 5.4 5.780 8.445 5.780 8.445 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.214 7.727 mp_irecv_dv 3311 11.0 3.194 7.680 3.194 7.680 calculate_norms 2376 9.8 6.018 6.743 6.018 6.743 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.282 6.704 multiply_cannon_sync_h2d 1332 9.7 4.787 5.799 4.787 5.799 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.016 5.240 arnoldi_extremal 4 6.8 0.000 0.000 4.734 4.762 arnoldi_normal_ev 4 7.8 0.001 0.004 4.734 4.761 build_subspace 16 8.4 0.014 0.021 4.475 4.480 ls_scf_post 1 4.0 0.000 0.001 3.536 3.543 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.192 3.432 ls_scf_store_result 1 5.0 0.000 0.000 3.260 3.362 dbcsr_matrix_vector_mult_local 304 10.0 2.780 3.246 2.782 3.248 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.218 2.812 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.512 2.609 make_images_pack 222 9.7 2.023 2.432 2.025 2.434 mp_allgather_i34 111 8.7 0.976 2.228 0.976 2.228 dbcsr_sort_data 436 11.2 1.825 2.051 1.825 2.051 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.018000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 2.745254E+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 0.085 0.195 101.539 101.540 qs_energies 1 2.0 0.000 0.000 100.480 100.716 ls_scf 1 3.0 0.081 0.329 98.692 98.892 dbcsr_multiply_generic 111 6.7 0.016 0.017 82.563 82.891 multiply_cannon 111 7.7 0.040 0.109 58.186 61.540 ls_scf_main 1 4.0 0.000 0.002 58.436 58.444 multiply_cannon_loop 111 8.7 0.101 0.112 54.627 58.411 density_matrix_trs4 2 5.0 0.002 0.003 52.228 52.415 ls_scf_init_scf 1 4.0 0.000 0.002 36.226 36.236 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.737 34.839 mp_waitall_1 7374 11.0 24.710 34.092 24.710 34.092 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.325 32.341 multiply_cannon_multrec 888 9.7 12.708 15.732 21.384 24.959 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 11.641 23.166 make_m2s 222 7.7 0.007 0.008 17.343 18.576 make_images 222 8.7 1.983 2.307 17.304 18.537 make_images_data 222 9.7 0.004 0.004 9.914 11.023 hybrid_alltoall_any 227 10.6 0.621 2.876 9.500 10.949 dbcsr_mm_accdrv_process 3754 10.4 0.267 0.414 8.184 9.392 dbcsr_mm_accdrv_process_sort 3754 11.4 7.811 8.980 7.811 8.980 mp_sum_l 807 5.4 5.487 8.730 5.487 8.730 multiply_cannon_sync_h2d 888 9.7 6.005 7.183 6.005 7.183 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 6.976 mp_irecv_dv 2335 11.1 2.447 6.935 2.447 6.935 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.766 6.874 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.981 6.321 compute_matrix_preconditioner 1 6.0 0.000 0.001 5.893 5.899 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.249 5.561 arnoldi_extremal 4 6.8 0.000 0.001 5.221 5.241 arnoldi_normal_ev 4 7.8 0.001 0.008 5.221 5.240 acc_transpose_blocks 888 9.7 0.004 0.005 4.673 5.126 acc_transpose_blocks_kernels 888 10.7 0.011 0.013 4.632 5.086 jit_kernel_transpose 1 13.0 4.621 5.075 4.621 5.075 build_subspace 16 8.4 0.014 0.021 4.870 4.896 calculate_norms 1584 9.8 4.265 4.600 4.265 4.600 mp_allgather_i34 111 8.7 1.384 3.983 1.384 3.983 ls_scf_post 1 4.0 0.069 0.275 3.948 3.966 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.487 3.791 ls_scf_store_result 1 5.0 0.000 0.000 3.608 3.779 dbcsr_matrix_vector_mult_local 304 10.0 3.068 3.617 3.070 3.619 ls_scf_dm_to_ks 2 5.0 0.083 0.373 3.039 3.137 make_images_sizes 222 9.7 0.000 0.000 1.087 2.181 mp_alltoall_i44 222 10.7 1.087 2.181 1.087 2.181 dbcsr_sort_data 325 11.1 1.880 2.165 1.880 2.165 make_images_pack 222 9.7 1.815 2.138 1.818 2.141 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=101.540000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2212.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 3.304927E+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 0.040 0.060 103.612 103.613 qs_energies 1 2.0 0.000 0.000 102.864 102.872 ls_scf 1 3.0 0.000 0.003 100.843 100.850 dbcsr_multiply_generic 111 6.7 0.017 0.019 84.549 84.819 multiply_cannon 111 7.7 0.044 0.112 56.903 61.402 ls_scf_main 1 4.0 0.000 0.002 58.899 58.900 multiply_cannon_loop 111 8.7 0.115 0.127 51.831 55.167 density_matrix_trs4 2 5.0 0.002 0.003 52.861 52.986 ls_scf_init_scf 1 4.0 0.000 0.002 38.677 38.679 ls_scf_init_matrix_S 1 5.0 0.000 0.000 37.543 37.604 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 35.070 35.086 mp_waitall_1 6438 11.0 24.533 34.124 24.533 34.124 multiply_cannon_multrec 1332 9.7 14.339 17.808 22.374 25.606 make_m2s 222 7.7 0.008 0.009 21.146 22.543 make_images 222 8.7 3.148 3.619 21.095 22.495 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 10.167 20.158 make_images_data 222 9.7 0.004 0.005 11.790 13.440 hybrid_alltoall_any 227 10.6 0.801 3.832 11.104 12.966 dbcsr_mm_accdrv_process 3641 10.4 0.251 0.653 7.674 9.199 dbcsr_mm_accdrv_process_sort 3641 11.4 7.266 8.767 7.266 8.767 mp_sum_l 807 5.4 4.915 8.380 4.915 8.380 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 3.409 7.497 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.967 6.905 compute_matrix_preconditioner 1 6.0 0.001 0.001 6.776 6.784 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.085 6.049 multiply_cannon_sync_h2d 1332 9.7 5.511 6.028 5.511 6.028 mp_irecv_dv 3229 10.9 2.062 5.962 2.062 5.962 arnoldi_extremal 4 6.8 0.000 0.002 5.432 5.448 arnoldi_normal_ev 4 7.8 0.001 0.004 5.432 5.448 acc_transpose_blocks 1332 9.7 0.007 0.008 3.359 5.201 acc_transpose_blocks_kernels 1332 10.7 0.016 0.017 3.299 5.142 jit_kernel_transpose 1 13.0 3.283 5.126 3.283 5.126 build_subspace 16 8.4 0.015 0.021 5.064 5.080 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.571 4.770 calculate_norms 2376 9.8 4.184 4.525 4.184 4.525 mp_allgather_i34 111 8.7 2.171 4.489 2.171 4.489 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.662 3.943 dbcsr_matrix_vector_mult_local 304 10.0 3.241 3.708 3.243 3.710 dbcsr_sort_data 658 11.4 3.108 3.407 3.108 3.407 ls_scf_post 1 4.0 0.000 0.002 3.267 3.274 dbcsr_special_finalize 555 9.7 0.006 0.006 2.858 3.129 dbcsr_merge_single_wm 555 10.7 0.539 0.652 2.850 3.121 ls_scf_store_result 1 5.0 0.000 0.000 2.984 3.040 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.899 2.995 dbcsr_data_release 10477 10.7 1.593 2.492 1.593 2.492 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=103.613000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2707.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 4.649206E+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 0.062 0.094 100.959 100.969 qs_energies 1 2.0 0.000 0.000 100.123 100.130 ls_scf 1 3.0 0.000 0.000 98.212 98.217 dbcsr_multiply_generic 111 6.7 0.018 0.018 79.511 79.783 ls_scf_main 1 4.0 0.000 0.000 62.765 62.765 multiply_cannon 111 7.7 0.102 0.224 56.377 61.967 density_matrix_trs4 2 5.0 0.002 0.003 55.681 55.764 multiply_cannon_loop 111 8.7 0.069 0.077 51.912 53.934 mp_waitall_1 5481 11.0 27.161 32.960 27.161 32.960 ls_scf_init_scf 1 4.0 0.000 0.000 31.797 31.802 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.613 30.662 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.410 28.422 multiply_cannon_multrec 444 9.7 14.074 16.440 21.200 23.539 make_m2s 222 7.7 0.006 0.006 17.965 20.364 make_images 222 8.7 3.729 4.430 17.902 20.303 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.641 16.630 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.261 15.799 make_images_data 222 9.7 0.003 0.004 10.058 12.537 hybrid_alltoall_any 227 10.6 0.786 3.736 9.922 12.293 dbcsr_mm_accdrv_process 3003 10.4 0.163 0.339 6.832 7.993 multiply_cannon_sync_h2d 444 9.7 6.475 7.744 6.475 7.744 dbcsr_mm_accdrv_process_sort 3003 11.4 6.518 7.645 6.518 7.645 mp_allgather_i34 111 8.7 2.685 7.008 2.685 7.008 mp_sum_l 807 5.4 3.203 6.464 3.203 6.464 arnoldi_extremal 4 6.8 0.000 0.000 6.142 6.158 arnoldi_normal_ev 4 7.8 0.001 0.004 6.142 6.158 build_subspace 16 8.4 0.015 0.020 5.741 5.750 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.337 5.139 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.614 4.873 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.242 4.494 dbcsr_matrix_vector_mult_local 304 10.0 3.728 4.156 3.730 4.158 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.725 4.145 mp_irecv_dv 1241 11.2 1.703 4.118 1.703 4.118 calculate_norms 792 9.8 3.547 3.723 3.547 3.723 make_images_sizes 222 9.7 0.000 0.000 1.239 3.657 mp_alltoall_i44 222 10.7 1.239 3.657 1.239 3.657 ls_scf_post 1 4.0 0.000 0.000 3.650 3.656 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.428 3.511 ls_scf_store_result 1 5.0 0.000 0.000 3.426 3.476 dbcsr_finalize 304 7.8 0.062 0.078 2.212 2.295 dbcsr_merge_all 275 8.9 0.476 0.527 2.059 2.126 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.969000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3632.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/26180e81ded5543d6c735b835809dcd1e45c36e8_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 8.792367E+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 0.084 0.121 109.345 109.351 qs_energies 1 2.0 0.000 0.000 107.728 107.742 ls_scf 1 3.0 0.000 0.000 104.850 104.865 dbcsr_multiply_generic 111 6.7 0.024 0.027 78.673 78.784 ls_scf_main 1 4.0 0.000 0.000 65.461 65.461 density_matrix_trs4 2 5.0 0.002 0.003 56.643 56.697 multiply_cannon 111 7.7 0.142 0.333 51.074 53.268 multiply_cannon_loop 111 8.7 0.068 0.071 47.515 48.072 ls_scf_init_scf 1 4.0 0.000 0.000 35.665 35.666 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.081 34.099 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.201 31.213 mp_waitall_1 4569 11.1 22.024 25.315 22.024 25.315 make_m2s 222 7.7 0.007 0.007 24.013 25.064 make_images 222 8.7 4.596 4.982 23.904 24.952 multiply_cannon_multrec 444 9.7 17.932 18.635 22.613 23.142 hybrid_alltoall_any 227 10.6 1.662 3.649 12.895 16.011 make_images_data 222 9.7 0.003 0.004 13.197 15.692 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.260 11.645 multiply_cannon_sync_h2d 444 9.7 8.849 8.896 8.849 8.896 arnoldi_extremal 4 6.8 0.000 0.000 7.513 7.529 arnoldi_normal_ev 4 7.8 0.002 0.008 7.513 7.529 build_subspace 16 8.4 0.026 0.037 6.961 6.971 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.602 5.751 dbcsr_matrix_vector_mult_local 304 10.0 5.092 5.364 5.095 5.367 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.037 5.282 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.781 4.867 dbcsr_mm_accdrv_process 1814 10.4 0.186 0.328 4.511 4.646 dbcsr_mm_accdrv_process_sort 1814 11.4 4.209 4.344 4.209 4.344 ls_scf_post 1 4.0 0.000 0.000 3.724 3.738 make_images_sizes 222 9.7 0.000 0.000 1.453 3.561 mp_alltoall_i44 222 10.7 1.453 3.560 1.453 3.560 mp_allgather_i34 111 8.7 1.176 3.554 1.176 3.554 ls_scf_store_result 1 5.0 0.000 0.000 3.480 3.489 calculate_norms 792 9.8 3.239 3.278 3.239 3.278 dbcsr_finalize 304 7.8 0.083 0.090 3.097 3.152 dbcsr_merge_all 275 8.9 0.895 0.919 2.879 2.921 dbcsr_complete_redistribute 5 7.6 1.444 1.477 2.818 2.920 dbcsr_data_release 12724 10.6 2.331 2.867 2.331 2.867 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.847 2.847 matrix_ls_to_qs 2 6.0 0.000 0.000 2.423 2.523 dbcsr_sort_data 325 11.1 2.441 2.493 2.441 2.493 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.460 2.462 rebuild_ks_matrix 3 7.3 0.000 0.000 2.394 2.396 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.394 2.396 dbcsr_new_transposed 4 7.5 0.243 0.252 2.257 2.274 dbcsr_frobenius_norm 74 6.6 2.057 2.134 2.197 2.244 dbcsr_add_d 103 6.2 0.000 0.000 2.140 2.208 dbcsr_add_anytype 103 7.2 0.860 0.892 2.140 2.207 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.351000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6848.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 26180e81ded5543d6c735b835809dcd1e45c36e8 Summary: empty Status: OK