=== 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: 2216e2348d729b940ade5c6e00d35197f22708d2 ################# 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 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.0, 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 (21.12.2022) # # \ 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 -j${maxtasks} --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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.0 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/01 job id: 43722886 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/02 job id: 43722887 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/03 job id: 43722888 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/04 job id: 43722889 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/05 job id: 43722890 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/06 job id: 43722891 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/07 job id: 43722892 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/08 job id: 43722893 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/09 job id: 43722894 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/10 job id: 43722895 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/11 job id: 43722896 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/12 job id: 43722897 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/13 job id: 43722898 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/14 job id: 43722899 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/15 job id: 43722900 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/16 job id: 43722901 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/17 job id: 43722902 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/18 job id: 43722903 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/19 job id: 43722904 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/20 job id: 43722905 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/21 job id: 43722906 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/22 job id: 43722907 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/23 job id: 43722908 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/24 job id: 43722909 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/25 job id: 43722910 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/26 job id: 43722911 --- 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/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.036 135.211 135.212 farming_run 1 2.0 134.754 134.758 135.180 135.184 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.456452E+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 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 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 0.011 0.024 116.167 116.167 qs_energies 1 2.0 0.000 0.000 115.932 115.933 mp2_main 1 3.0 0.000 0.000 113.612 113.613 mp2_gpw_main 1 4.0 0.019 0.025 112.472 112.473 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.254 93.720 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.354 55.819 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.165 41.656 47.015 get_2c_integrals 1 6.0 0.000 0.000 36.992 37.729 integrate_v_rspace 273 8.0 0.439 0.453 25.082 30.216 pw_transfer 6555 10.6 0.379 0.387 27.259 27.783 grid_integrate_task_list 273 9.0 20.907 26.493 20.907 26.493 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.915 26.428 fft_wrap_pw1pw2_100 2178 12.4 1.163 1.229 23.472 23.987 compute_2c_integrals 1 7.0 0.002 0.002 19.324 19.325 rpa_ri_compute_en 1 5.0 0.000 0.000 19.110 19.324 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.824 18.980 mp2_eri_2c_integrate_gpw 1 9.0 2.393 2.437 18.821 18.977 cp_fm_cholesky_decompose 12 8.2 17.740 18.447 17.740 18.447 cholesky_decomp 1 7.0 0.000 0.000 16.504 17.245 fft3d_s 5443 13.4 16.100 16.512 16.123 16.534 ao_to_mo_and_store_B_mult_1 272 7.0 10.854 15.553 10.854 15.553 calculate_wavefunction 272 8.0 5.390 5.529 12.492 13.130 rpa_num_int 1 6.0 0.000 0.000 10.770 10.770 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.680 10.767 calc_mat_Q 8 8.0 0.000 0.000 9.403 9.522 contract_S_to_Q 8 9.0 0.000 0.000 8.824 8.944 calc_potential_gpw 544 9.5 0.005 0.006 8.230 8.646 parallel_gemm_fm 14 9.1 0.000 0.000 8.420 8.480 parallel_gemm_fm_cosma 14 10.1 8.420 8.480 8.420 8.480 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.186 8.416 potential_pw2rs 545 10.0 0.107 0.109 7.670 8.345 create_integ_mat 1 6.0 0.006 0.008 7.780 7.780 collocate_single_gaussian 272 10.0 0.041 0.043 7.427 7.631 array2fm 1 7.0 0.000 0.000 6.749 7.117 pw_scatter_s 2720 13.7 4.428 4.598 4.428 4.598 pw_gather_s 2722 13.2 3.850 4.263 3.850 4.263 array2fm_buffer_send 1 8.0 2.987 3.149 2.987 3.149 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.472639, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 0.031 0.039 396.968 396.970 farming_run 1 2.0 396.148 396.154 396.920 396.923 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827141120 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 249788822 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 1.222156E+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 1821 23730. MP_Sync 38 MP_Alltoall 77 24488229. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 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 0.014 0.047 209.471 209.471 qs_energies 1 2.0 0.001 0.005 209.240 209.252 scf_env_do_scf 1 3.0 0.000 0.000 106.338 106.338 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.397 105.406 rebuild_ks_matrix 4 6.0 0.000 0.000 105.395 105.404 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.063 105.395 105.404 hfx_ks_matrix 4 8.0 0.001 0.001 105.010 105.013 integrate_four_center 4 9.0 0.143 0.454 105.009 105.012 mp2_main 1 3.0 0.001 0.015 102.601 102.608 mp2_gpw_main 1 4.0 0.038 0.065 101.616 101.625 integrate_four_center_main 4 10.0 0.134 0.601 96.608 99.303 integrate_four_center_bin 263 11.0 96.473 98.853 96.473 98.853 init_scf_loop 1 4.0 0.000 0.000 92.206 92.206 mp2_ri_gpw_compute_in 1 5.0 0.082 0.140 74.743 75.800 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.011 54.486 55.548 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.156 42.208 47.293 integrate_v_rspace 95 8.0 0.398 0.569 28.596 33.475 pw_transfer 2240 10.6 0.146 0.165 29.827 30.175 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.859 29.227 grid_integrate_task_list 95 9.0 23.878 28.958 23.878 28.958 mp2_ri_gpw_compute_en 1 5.0 0.055 0.065 26.708 28.425 fft_wrap_pw1pw2_100 730 12.4 1.244 1.375 26.583 26.933 ao_to_mo_and_store_B_mult_1 91 7.0 10.593 26.927 10.593 26.927 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.875 25.013 25.025 get_2c_integrals 1 6.0 0.011 0.052 20.136 20.187 compute_2c_integrals 1 7.0 0.003 0.005 19.107 19.130 compute_2c_integrals_loop_lm 1 8.0 0.002 0.007 18.747 18.994 mp2_eri_2c_integrate_gpw 1 9.0 1.754 1.860 18.745 18.992 fft3d_s 1823 13.4 18.399 18.745 18.412 18.758 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.130 14.130 calculate_wavefunction 91 8.0 2.012 2.034 9.732 9.954 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.590 8.776 9.179 potential_pw2rs 186 10.0 0.033 0.035 8.607 9.063 local_gemm 172 8.0 8.217 8.601 8.217 8.601 mp2_ri_gpw_compute_en_comm 22 7.0 0.488 0.504 8.021 8.525 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.174 8.452 calc_potential_gpw 182 9.5 0.002 0.002 7.886 8.119 collocate_single_gaussian 91 10.0 0.018 0.044 7.820 8.088 mp_sendrecv_dm3 2068 8.0 6.084 6.562 6.084 6.562 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.417 6.339 6.417 mp_sync 38 10.4 3.109 6.051 3.109 6.051 pw_gather_s 912 13.2 4.914 5.254 4.914 5.254 pw_scatter_s 910 13.7 3.927 4.198 3.927 4.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.610659, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1509.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 451.465216E+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 944707. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 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 0.040 0.084 54.416 54.418 qs_mol_dyn_low 1 2.0 0.003 0.004 53.972 53.980 qs_forces 11 3.9 0.002 0.002 53.911 53.911 qs_energies 11 4.9 0.001 0.001 52.407 52.421 scf_env_do_scf 11 5.9 0.000 0.001 46.302 46.302 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.040 44.041 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.458 35.019 qs_scf_new_mos 108 7.5 0.000 0.001 33.377 33.659 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.377 33.659 ot_scf_mini 108 9.5 0.002 0.002 31.658 31.854 multiply_cannon 2286 13.5 0.187 0.196 26.218 28.245 multiply_cannon_loop 2286 14.5 1.492 1.560 25.380 27.360 velocity_verlet 10 3.0 0.001 0.002 26.480 26.480 ot_mini 108 10.5 0.001 0.001 20.136 20.381 qs_ot_get_derivative 108 11.5 0.001 0.001 17.150 17.358 mp_waitall_1 245248 16.5 9.033 15.648 9.033 15.648 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 6.117 13.310 multiply_cannon_multrec 54864 15.5 4.149 6.436 7.501 10.853 rebuild_ks_matrix 119 8.3 0.000 0.000 8.257 8.406 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.257 8.406 mp_sum_l 7207 12.9 5.898 7.732 5.898 7.732 multiply_cannon_sync_h2d 54864 15.5 5.803 7.730 5.803 7.730 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.297 7.438 qs_ot_get_p 119 10.4 0.001 0.001 6.789 7.098 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.035 6.173 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.522 5.960 init_scf_run 11 5.9 0.000 0.001 4.849 4.849 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.849 4.849 sum_up_and_integrate 119 10.3 0.012 0.014 4.792 4.799 integrate_v_rspace 119 11.3 0.002 0.002 4.780 4.788 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.470 4.614 calculate_rho_elec 119 8.7 0.011 0.016 4.470 4.613 dbcsr_mm_accdrv_process 76910 16.1 1.188 1.833 3.274 4.583 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.842 3.922 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.004 3.872 rs_pw_transfer 974 11.9 0.011 0.012 3.093 3.200 calculate_dm_sparse 119 9.5 0.000 0.000 3.043 3.167 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.921 3.116 apply_single 119 13.6 0.000 0.000 2.921 3.116 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.957 2.957 ot_diis_step 108 11.5 0.006 0.006 2.681 2.681 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.679 2.680 jit_kernel_multiply 13 15.8 2.024 2.657 2.024 2.657 cp_fm_redistribute_end 50 14.0 2.434 2.652 2.440 2.654 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.496 2.580 cp_fm_diag_elpa_base 50 14.0 0.211 2.558 0.212 2.566 density_rs2pw 119 9.7 0.004 0.004 2.473 2.552 calculate_first_density_matrix 1 7.0 0.001 0.001 2.539 2.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.282 2.284 acc_transpose_blocks 54864 15.5 0.232 0.252 1.773 2.254 init_scf_loop 11 6.9 0.000 0.000 2.237 2.237 wfi_extrapolate 11 7.9 0.001 0.001 2.231 2.231 potential_pw2rs 119 12.3 0.004 0.004 2.117 2.139 grid_integrate_task_list 119 12.3 2.027 2.119 2.027 2.119 make_m2s 4572 13.5 0.055 0.057 2.039 2.107 pw_transfer 1439 11.6 0.051 0.055 1.964 2.056 make_images 4572 14.5 0.134 0.140 1.956 2.022 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.949 1.998 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.889 1.984 mp_sum_d 4125 12.0 1.300 1.932 1.300 1.932 fft3d_ps 1201 14.6 0.360 0.466 1.669 1.758 mp_alltoall_d11v 2130 13.8 1.545 1.710 1.545 1.710 fft_wrap_pw1pw2_140 487 13.2 0.079 0.092 1.446 1.539 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.488 1.512 mp_waitany 12084 13.8 1.271 1.373 1.271 1.373 grid_collocate_task_list 119 9.7 1.289 1.349 1.289 1.349 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.722 1.137 prepare_preconditioner 11 7.9 0.000 0.000 1.097 1.125 make_preconditioner 11 8.9 0.000 0.000 1.097 1.125 acc_transpose_blocks_kernels 54864 16.5 0.258 0.391 0.779 1.110 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.418000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 486.715392E+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 1329389. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 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 0.025 0.074 39.341 39.346 qs_mol_dyn_low 1 2.0 0.005 0.017 38.983 38.990 qs_forces 11 3.9 0.002 0.008 38.856 38.857 qs_energies 11 4.9 0.006 0.034 37.167 37.171 scf_env_do_scf 11 5.9 0.001 0.002 31.873 31.873 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.322 29.322 dbcsr_multiply_generic 2286 12.5 0.100 0.104 21.424 21.785 qs_scf_new_mos 108 7.5 0.001 0.001 20.150 20.390 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.149 20.389 ot_scf_mini 108 9.5 0.003 0.004 19.244 19.420 velocity_verlet 10 3.0 0.005 0.023 18.466 18.469 multiply_cannon 2286 13.5 0.209 0.219 16.292 17.897 multiply_cannon_loop 2286 14.5 0.897 0.977 15.146 16.505 ot_mini 108 10.5 0.001 0.001 11.840 12.077 mp_waitall_1 200699 16.5 5.801 10.869 5.801 10.869 qs_ot_get_derivative 108 11.5 0.001 0.002 9.380 9.558 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.119 9.529 multiply_cannon_multrec 27432 15.5 1.975 4.281 5.884 8.810 rebuild_ks_matrix 119 8.3 0.000 0.000 7.254 7.394 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.253 7.393 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.418 6.545 dbcsr_mm_accdrv_process 47894 16.0 3.102 5.118 3.838 5.686 qs_ot_get_p 119 10.4 0.001 0.001 4.473 4.707 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.601 4.453 sum_up_and_integrate 119 10.3 0.024 0.030 4.276 4.283 integrate_v_rspace 119 11.3 0.002 0.004 4.252 4.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.051 4.123 apply_single 119 13.6 0.000 0.000 3.051 4.123 mp_sum_l 7207 12.9 2.096 4.024 2.096 4.024 init_scf_run 11 5.9 0.000 0.001 3.966 3.967 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.966 3.967 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.739 3.770 calculate_rho_elec 119 8.7 0.021 0.024 3.738 3.769 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.970 2.988 rs_pw_transfer 974 11.9 0.010 0.011 2.770 2.887 make_m2s 4572 13.5 0.053 0.054 2.640 2.887 make_images 4572 14.5 0.201 0.237 2.551 2.795 multiply_cannon_sync_h2d 27432 15.5 2.187 2.776 2.187 2.776 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.533 2.534 init_scf_loop 11 6.9 0.000 0.002 2.526 2.526 calculate_first_density_matrix 1 7.0 0.001 0.003 2.421 2.424 ot_diis_step 108 11.5 0.011 0.013 2.411 2.412 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.185 2.276 jit_kernel_multiply 12 16.2 0.684 2.251 0.684 2.251 density_rs2pw 119 9.7 0.004 0.004 2.090 2.206 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.174 2.175 calculate_dm_sparse 119 9.5 0.000 0.000 2.075 2.150 cp_fm_redistribute_end 50 14.0 1.796 2.146 1.800 2.147 cp_fm_diag_elpa_base 50 14.0 0.332 2.038 0.345 2.090 potential_pw2rs 119 12.3 0.006 0.006 2.025 2.038 grid_integrate_task_list 119 12.3 1.827 1.934 1.827 1.934 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.004 1.922 1.924 pw_transfer 1439 11.6 0.063 0.066 1.829 1.861 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.740 1.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.660 1.700 make_images_data 4572 15.5 0.045 0.051 1.196 1.683 prepare_preconditioner 11 7.9 0.000 0.000 1.601 1.627 make_preconditioner 11 8.9 0.000 0.001 1.601 1.627 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.500 1.563 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.038 1.555 acc_transpose_blocks 27432 15.5 0.108 0.113 1.191 1.492 wfi_extrapolate 11 7.9 0.001 0.003 1.485 1.485 fft3d_ps 1201 14.6 0.500 0.554 1.448 1.477 mp_alltoall_d11v 2130 13.8 1.248 1.413 1.248 1.413 fft_wrap_pw1pw2_140 487 13.2 0.075 0.082 1.346 1.381 mp_allgather_i34 2286 14.5 0.588 1.367 0.588 1.367 grid_collocate_task_list 119 9.7 1.243 1.328 1.243 1.328 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.279 1.287 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.195 1.244 mp_sum_d 4125 12.0 0.618 1.073 0.618 1.073 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.981 0.983 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.893 0.906 make_images_sizes 4572 15.5 0.005 0.005 0.625 0.896 mp_alltoall_i44 4572 16.5 0.621 0.892 0.621 0.892 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.607 0.796 0.868 acc_transpose_blocks_kernels 27432 16.5 0.184 0.272 0.659 0.868 mp_alltoall_z22v 1201 16.6 0.729 0.807 0.729 0.807 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.346000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.272727, yerr=1.762793 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 521.019392E+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_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 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 0.020 0.044 34.291 34.292 qs_mol_dyn_low 1 2.0 0.003 0.004 33.998 34.005 qs_forces 11 3.9 0.002 0.002 33.929 33.930 qs_energies 11 4.9 0.003 0.011 32.286 32.290 scf_env_do_scf 11 5.9 0.001 0.008 27.454 27.454 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.587 24.596 dbcsr_multiply_generic 2286 12.5 0.095 0.097 17.187 17.372 velocity_verlet 10 3.0 0.002 0.004 16.242 16.243 qs_scf_new_mos 108 7.5 0.001 0.001 16.101 16.130 qs_scf_loop_do_ot 108 8.5 0.001 0.004 16.101 16.130 ot_scf_mini 108 9.5 0.002 0.003 15.330 15.352 multiply_cannon 2286 13.5 0.198 0.206 13.337 14.237 multiply_cannon_loop 2286 14.5 0.637 0.668 12.451 13.514 ot_mini 108 10.5 0.001 0.001 9.419 9.444 qs_ot_get_derivative 108 11.5 0.001 0.001 7.837 7.856 multiply_cannon_multrec 18288 15.5 1.916 2.894 6.806 7.177 rebuild_ks_matrix 119 8.3 0.000 0.000 6.696 6.724 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.696 6.724 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.922 5.948 dbcsr_mm_accdrv_process 38222 16.0 4.119 5.424 4.808 5.682 mp_waitall_1 158411 16.6 3.214 4.977 3.214 4.977 sum_up_and_integrate 119 10.3 0.031 0.032 4.276 4.282 integrate_v_rspace 119 11.3 0.002 0.003 4.245 4.255 qs_ot_get_p 119 10.4 0.001 0.002 3.673 3.712 init_scf_run 11 5.9 0.000 0.001 3.607 3.608 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.607 3.608 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.970 3.605 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.480 3.484 calculate_rho_elec 119 8.7 0.030 0.031 3.479 3.484 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.589 3.185 init_scf_loop 11 6.9 0.001 0.004 2.842 2.867 rs_pw_transfer 974 11.9 0.009 0.009 2.647 2.762 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.421 2.431 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.089 2.426 apply_single 119 13.6 0.000 0.000 2.089 2.426 calculate_first_density_matrix 1 7.0 0.001 0.004 2.326 2.327 make_m2s 4572 13.5 0.045 0.046 2.068 2.260 make_images 4572 14.5 0.192 0.202 1.982 2.173 density_rs2pw 119 9.7 0.004 0.004 2.055 2.162 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.134 2.135 potential_pw2rs 119 12.3 0.007 0.008 2.035 2.052 prepare_preconditioner 11 7.9 0.000 0.000 1.971 1.974 make_preconditioner 11 8.9 0.000 0.001 1.971 1.974 pw_transfer 1439 11.6 0.063 0.066 1.910 1.931 calculate_dm_sparse 119 9.5 0.000 0.000 1.900 1.915 grid_integrate_task_list 119 12.3 1.799 1.908 1.799 1.908 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.821 1.903 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.842 1.845 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.820 1.843 cp_fm_redistribute_end 50 14.0 1.368 1.812 1.369 1.813 mp_sum_l 7207 12.9 1.398 1.768 1.398 1.768 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.759 1.765 cp_fm_diag_elpa_base 50 14.0 0.423 1.720 0.439 1.763 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.746 1.748 jit_kernel_multiply 9 16.0 0.637 1.638 0.637 1.638 multiply_cannon_sync_h2d 18288 15.5 1.327 1.576 1.327 1.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.556 1.568 ot_diis_step 108 11.5 0.011 0.012 1.538 1.538 fft3d_ps 1201 14.6 0.510 0.528 1.508 1.532 fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.351 1.370 grid_collocate_task_list 119 9.7 1.202 1.273 1.202 1.273 acc_transpose_blocks 18288 15.5 0.076 0.077 1.243 1.271 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.230 1.235 wfi_extrapolate 11 7.9 0.001 0.001 1.228 1.228 make_images_data 4572 15.5 0.045 0.049 0.940 1.146 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.807 1.020 mp_alltoall_d11v 2130 13.8 0.827 0.982 0.827 0.982 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.955 0.971 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.960 0.962 mp_alltoall_z22v 1201 16.6 0.819 0.894 0.819 0.894 cp_fm_cholesky_invert 11 10.9 0.865 0.870 0.865 0.870 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.848 0.851 acc_transpose_blocks_kernels 18288 16.5 0.214 0.223 0.801 0.818 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.760 mp_allgather_i34 2286 14.5 0.347 0.753 0.347 0.753 dbcsr_complete_redistribute 329 12.2 0.095 0.116 0.578 0.689 mp_waitany 9880 13.7 0.572 0.689 0.572 0.689 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.292000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.363636, yerr=1.366663 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 542.597120E+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_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 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 0.019 0.050 37.680 37.681 qs_mol_dyn_low 1 2.0 0.003 0.004 37.410 37.417 qs_forces 11 3.9 0.002 0.002 37.347 37.348 qs_energies 11 4.9 0.002 0.005 35.522 35.528 scf_env_do_scf 11 5.9 0.001 0.002 30.156 30.158 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 26.306 26.307 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.188 19.305 velocity_verlet 10 3.0 0.001 0.002 18.990 18.992 qs_scf_new_mos 108 7.5 0.001 0.001 17.510 17.559 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.510 17.559 ot_scf_mini 108 9.5 0.002 0.003 16.530 16.578 multiply_cannon 2286 13.5 0.227 0.269 15.013 15.458 multiply_cannon_loop 2286 14.5 0.937 0.980 13.891 14.303 ot_mini 108 10.5 0.001 0.001 9.981 10.048 multiply_cannon_multrec 27432 15.5 2.392 3.096 8.858 9.182 qs_ot_get_derivative 108 11.5 0.001 0.001 8.099 8.149 dbcsr_mm_accdrv_process 47916 15.9 5.462 7.463 6.371 7.674 rebuild_ks_matrix 119 8.3 0.000 0.000 6.917 6.967 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.917 6.966 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.097 6.139 sum_up_and_integrate 119 10.3 0.035 0.038 4.127 4.137 integrate_v_rspace 119 11.3 0.002 0.002 4.092 4.103 init_scf_run 11 5.9 0.000 0.001 3.978 3.978 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.978 3.978 qs_ot_get_p 119 10.4 0.004 0.027 3.877 3.956 init_scf_loop 11 6.9 0.001 0.005 3.824 3.827 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.645 3.677 calculate_rho_elec 119 8.7 0.040 0.046 3.644 3.676 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.957 3.349 mp_waitall_1 137007 16.6 2.405 3.203 2.405 3.203 prepare_preconditioner 11 7.9 0.000 0.000 2.879 2.887 make_preconditioner 11 8.9 0.000 0.002 2.879 2.887 make_m2s 4572 13.5 0.055 0.056 2.629 2.823 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.476 2.807 make_images 4572 14.5 0.273 0.335 2.521 2.714 rs_pw_transfer 974 11.9 0.009 0.009 2.463 2.565 calculate_first_density_matrix 1 7.0 0.001 0.004 2.498 2.500 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.351 2.361 calculate_dm_sparse 119 9.5 0.000 0.000 2.186 2.246 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.088 2.214 apply_single 119 13.6 0.000 0.000 2.088 2.214 density_rs2pw 119 9.7 0.004 0.004 2.113 2.211 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.135 2.159 pw_transfer 1439 11.6 0.063 0.066 2.005 2.047 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.009 2.010 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.976 1.978 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.915 1.961 potential_pw2rs 119 12.3 0.008 0.009 1.880 1.892 grid_integrate_task_list 119 12.3 1.834 1.888 1.834 1.888 jit_kernel_multiply 9 15.7 0.848 1.852 0.848 1.852 ot_diis_step 108 11.5 0.012 0.012 1.841 1.841 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.762 1.775 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.687 1.688 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.865 1.666 cp_fm_redistribute_end 50 14.0 1.110 1.646 1.112 1.648 fft3d_ps 1201 14.6 0.536 0.587 1.597 1.631 cp_fm_diag_elpa_base 50 14.0 0.511 1.563 0.531 1.604 fft_wrap_pw1pw2_140 487 13.2 0.084 0.093 1.502 1.551 acc_transpose_blocks 27432 15.5 0.112 0.115 1.519 1.540 mp_sum_l 7207 12.9 1.141 1.465 1.141 1.465 wfi_extrapolate 11 7.9 0.001 0.001 1.427 1.427 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.336 1.346 make_images_data 4572 15.5 0.045 0.048 1.081 1.306 grid_collocate_task_list 119 9.7 1.220 1.302 1.220 1.302 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.188 1.203 dbcsr_complete_redistribute 329 12.2 0.121 0.149 0.893 1.172 hybrid_alltoall_any 4725 16.4 0.062 0.152 0.933 1.171 cp_fm_upper_to_full 72 13.5 0.810 1.127 0.810 1.127 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.092 1.093 multiply_cannon_sync_h2d 27432 15.5 0.979 1.054 0.979 1.054 mp_alltoall_d11v 2130 13.8 0.902 1.004 0.902 1.004 mp_alltoall_z22v 1201 16.6 0.944 0.982 0.944 0.982 cp_fm_cholesky_invert 11 10.9 0.950 0.954 0.950 0.954 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.913 0.918 acc_transpose_blocks_kernels 27432 16.5 0.271 0.279 0.894 0.908 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.625 0.893 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.871 mp_alltoall_i22 627 13.8 0.457 0.756 0.457 0.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.681000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=516.000000, yerr=3.045115 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 598.999040E+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_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 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 0.015 0.030 30.265 30.265 qs_mol_dyn_low 1 2.0 0.003 0.004 30.086 30.094 qs_forces 11 3.9 0.002 0.002 30.027 30.029 qs_energies 11 4.9 0.002 0.002 28.270 28.274 scf_env_do_scf 11 5.9 0.001 0.002 23.176 23.176 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.316 20.316 velocity_verlet 10 3.0 0.002 0.002 15.511 15.513 dbcsr_multiply_generic 2286 12.5 0.093 0.095 13.116 13.214 qs_scf_new_mos 108 7.5 0.001 0.001 12.202 12.234 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.201 12.234 ot_scf_mini 108 9.5 0.002 0.002 11.478 11.508 multiply_cannon 2286 13.5 0.230 0.237 10.003 10.649 multiply_cannon_loop 2286 14.5 0.331 0.342 8.993 9.192 ot_mini 108 10.5 0.001 0.001 6.205 6.236 rebuild_ks_matrix 119 8.3 0.000 0.000 6.148 6.179 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.147 6.179 multiply_cannon_multrec 9144 15.5 1.605 1.849 5.869 6.121 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.483 5.512 qs_ot_get_derivative 108 11.5 0.001 0.001 4.837 4.866 dbcsr_mm_accdrv_process 12550 15.8 3.251 3.999 4.163 4.221 sum_up_and_integrate 119 10.3 0.037 0.041 3.828 3.833 integrate_v_rspace 119 11.3 0.003 0.003 3.791 3.796 init_scf_run 11 5.9 0.000 0.001 3.629 3.629 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.629 3.629 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.498 3.504 calculate_rho_elec 119 8.7 0.059 0.061 3.497 3.503 qs_ot_get_p 119 10.4 0.001 0.001 3.358 3.393 init_scf_loop 11 6.9 0.000 0.000 2.831 2.831 mp_waitall_1 115863 16.7 2.093 2.702 2.093 2.702 calculate_first_density_matrix 1 7.0 0.000 0.000 2.363 2.364 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.289 2.291 make_m2s 4572 13.5 0.035 0.036 2.166 2.287 make_images 4572 14.5 0.268 0.300 2.076 2.196 rs_pw_transfer 974 11.9 0.008 0.008 1.982 2.096 prepare_preconditioner 11 7.9 0.000 0.000 2.057 2.063 make_preconditioner 11 8.9 0.000 0.000 2.057 2.062 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.057 2.058 density_rs2pw 119 9.7 0.003 0.004 1.878 1.992 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.934 1.964 grid_integrate_task_list 119 12.3 1.838 1.948 1.838 1.948 pw_transfer 1439 11.6 0.063 0.065 1.909 1.918 calculate_dm_sparse 119 9.5 0.000 0.000 1.865 1.883 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.820 1.829 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.773 1.775 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.682 1.696 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.687 1.689 cp_fm_redistribute_end 50 14.0 0.837 1.649 0.838 1.650 cp_fm_diag_elpa_base 50 14.0 0.763 1.560 0.808 1.626 potential_pw2rs 119 12.3 0.010 0.010 1.566 1.572 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.556 1.566 jit_kernel_multiply 8 16.0 0.874 1.503 0.874 1.503 fft3d_ps 1201 14.6 0.542 0.552 1.489 1.499 fft_wrap_pw1pw2_140 487 13.2 0.080 0.085 1.426 1.437 grid_collocate_task_list 119 9.7 1.275 1.362 1.275 1.362 ot_diis_step 108 11.5 0.012 0.013 1.348 1.348 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.303 1.319 make_images_data 4572 15.5 0.039 0.042 1.041 1.264 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.997 1.249 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.215 1.249 apply_single 119 13.6 0.000 0.000 1.215 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.238 1.243 qs_energies_init_hamiltonians 11 5.9 0.003 0.020 1.238 1.240 wfi_extrapolate 11 7.9 0.001 0.001 1.214 1.214 mp_alltoall_d11v 2130 13.8 1.003 1.118 1.003 1.118 cp_fm_cholesky_invert 11 10.9 1.074 1.078 1.074 1.078 acc_transpose_blocks 9144 15.5 0.038 0.040 0.924 0.936 mp_allgather_i34 2286 14.5 0.341 0.921 0.341 0.921 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.918 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.379 0.877 mp_alltoall_z22v 1201 16.6 0.821 0.856 0.821 0.856 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.802 0.808 multiply_cannon_sync_h2d 9144 15.5 0.718 0.795 0.718 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.791 0.794 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.675 0.722 dbcsr_complete_redistribute 329 12.2 0.168 0.182 0.666 0.698 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.683 0.692 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.508 0.683 mp_sum_l 7207 12.9 0.520 0.631 0.520 0.631 make_images_sizes 4572 15.5 0.005 0.005 0.428 0.616 mp_alltoall_i44 4572 16.5 0.423 0.611 0.423 0.611 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.592 0.606 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.265000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.909091, yerr=4.077757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 751.136768E+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_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 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 0.043 0.097 42.768 42.768 qs_mol_dyn_low 1 2.0 0.003 0.005 42.468 42.474 qs_forces 11 3.9 0.002 0.002 42.050 42.051 qs_energies 11 4.9 0.005 0.006 40.063 40.067 scf_env_do_scf 11 5.9 0.001 0.002 34.075 34.076 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.873 25.875 velocity_verlet 10 3.0 0.002 0.002 23.979 24.029 dbcsr_multiply_generic 2286 12.5 0.099 0.100 18.081 18.225 qs_scf_new_mos 108 7.5 0.001 0.001 16.653 16.742 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.653 16.741 ot_scf_mini 108 9.5 0.002 0.002 15.542 15.636 multiply_cannon 2286 13.5 0.306 0.315 13.890 14.809 multiply_cannon_loop 2286 14.5 0.342 0.346 12.551 13.451 ot_mini 108 10.5 0.001 0.001 9.185 9.301 multiply_cannon_multrec 9144 15.5 3.398 4.960 8.590 8.662 init_scf_loop 11 6.9 0.000 0.000 8.170 8.174 prepare_preconditioner 11 7.9 0.000 0.000 7.196 7.211 make_preconditioner 11 8.9 0.000 0.000 7.196 7.211 rebuild_ks_matrix 119 8.3 0.000 0.000 7.059 7.203 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.058 7.202 qs_ot_get_derivative 108 11.5 0.001 0.001 7.097 7.192 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.769 7.086 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.387 6.517 dbcsr_mm_accdrv_process 12550 15.8 4.074 5.660 5.069 6.400 cp_fm_upper_to_full 72 14.2 3.211 4.575 3.211 4.575 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.892 3.945 calculate_rho_elec 119 8.7 0.118 0.121 3.892 3.945 init_scf_run 11 5.9 0.000 0.001 3.900 3.900 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.900 3.900 sum_up_and_integrate 119 10.3 0.064 0.066 3.823 3.831 integrate_v_rspace 119 11.3 0.003 0.003 3.759 3.766 mp_waitall_1 94719 16.7 2.747 3.704 2.747 3.704 qs_ot_get_p 119 10.4 0.001 0.001 3.519 3.658 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.569 2.985 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.013 2.850 make_m2s 4572 13.5 0.038 0.039 2.503 2.743 make_images 4572 14.5 0.351 0.382 2.382 2.622 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.235 2.521 apply_single 119 13.6 0.000 0.000 2.235 2.521 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.669 2.505 calculate_first_density_matrix 1 7.0 0.001 0.001 2.409 2.464 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.507 2.351 calculate_dm_sparse 119 9.5 0.000 0.000 2.271 2.318 mp_alltoall_i22 627 13.8 1.465 2.271 1.465 2.271 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.422 2.251 qs_ot_p2m_diag 50 11.0 0.043 0.043 2.183 2.184 pw_transfer 1439 11.6 0.066 0.066 2.146 2.148 grid_integrate_task_list 119 12.3 2.050 2.069 2.050 2.069 ot_diis_step 108 11.5 0.014 0.014 2.056 2.057 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.052 2.056 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.945 1.945 density_rs2pw 119 9.7 0.003 0.003 1.883 1.904 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.893 1.894 mp_sum_l 7207 12.9 1.153 1.862 1.153 1.862 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.780 1.831 qs_energies_init_hamiltonians 11 5.9 0.012 0.053 1.803 1.804 cp_fm_cholesky_invert 11 10.9 1.700 1.704 1.700 1.704 fft_wrap_pw1pw2_140 487 13.2 0.085 0.088 1.695 1.698 fft3d_ps 1201 14.6 0.569 0.580 1.689 1.691 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.613 1.638 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.257 1.574 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.569 1.570 cp_fm_diag_elpa_base 50 14.0 1.422 1.475 1.567 1.568 make_images_data 4572 15.5 0.043 0.046 1.233 1.536 rs_pw_transfer 974 11.9 0.009 0.009 1.491 1.518 grid_collocate_task_list 119 9.7 1.482 1.503 1.482 1.503 jit_kernel_multiply 8 15.4 0.968 1.439 0.968 1.439 wfi_extrapolate 11 7.9 0.001 0.001 1.381 1.381 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.315 1.364 mp_alltoall_d11v 2130 13.8 1.312 1.361 1.312 1.361 potential_pw2rs 119 12.3 0.014 0.015 1.297 1.301 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.231 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.088 1.102 multiply_cannon_sync_h2d 9144 15.5 1.042 1.046 1.042 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.991 1.026 mp_alltoall_z22v 1201 16.6 0.985 0.999 0.985 0.999 qs_create_task_list 11 7.9 0.001 0.001 0.941 0.953 generate_qs_task_list 11 8.9 0.372 0.391 0.941 0.952 acc_transpose_blocks 9144 15.5 0.038 0.038 0.916 0.918 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.885 0.899 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.768000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.181818, yerr=16.948146 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 501.538816E+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 2231252. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 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 0.016 0.031 84.516 84.517 qs_mol_dyn_low 1 2.0 0.003 0.005 83.872 84.284 qs_forces 11 3.9 0.003 0.003 83.794 83.794 qs_energies 11 4.9 0.002 0.002 80.922 80.937 scf_env_do_scf 11 5.9 0.000 0.001 72.003 72.005 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.115 66.116 dbcsr_multiply_generic 2055 12.4 0.107 0.111 52.353 52.680 qs_scf_new_mos 99 7.5 0.000 0.001 48.644 48.779 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.644 48.778 ot_scf_mini 99 9.5 0.002 0.002 46.228 46.372 multiply_cannon 2055 13.4 0.181 0.187 42.572 43.734 multiply_cannon_loop 2055 14.4 1.550 1.607 41.545 42.685 velocity_verlet 10 3.0 0.002 0.002 42.231 42.232 ot_mini 99 10.5 0.001 0.001 27.885 28.028 qs_ot_get_derivative 99 11.5 0.001 0.001 21.053 21.198 multiply_cannon_multrec 49320 15.4 12.137 12.958 17.194 18.025 rebuild_ks_matrix 110 8.3 0.000 0.001 14.822 14.963 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.822 14.962 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.045 13.170 mp_waitall_1 220248 16.4 11.700 12.816 11.700 12.816 multiply_cannon_sync_h2d 49320 15.4 9.978 10.656 9.978 10.656 qs_ot_get_p 110 10.4 0.001 0.001 9.798 9.897 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 6.832 8.122 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.170 7.780 apply_single 110 13.6 0.000 0.001 7.170 7.780 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.904 7.431 sum_up_and_integrate 110 10.3 0.036 0.042 7.298 7.310 integrate_v_rspace 110 11.3 0.002 0.003 7.261 7.282 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.171 7.248 init_scf_run 11 5.9 0.000 0.001 6.841 6.841 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.841 6.841 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.486 6.622 calculate_rho_elec 110 8.6 0.020 0.024 6.486 6.621 ot_diis_step 99 11.5 0.006 0.006 6.559 6.560 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.498 6.534 mp_sum_l 6514 12.8 5.122 6.075 5.122 6.075 init_scf_loop 11 6.9 0.000 0.000 5.858 5.858 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.462 5.463 dbcsr_mm_accdrv_process 87628 16.1 2.102 2.221 4.935 5.231 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.933 4.934 cp_fm_redistribute_end 48 14.0 4.300 4.900 4.304 4.902 cp_fm_diag_elpa_base 48 14.0 0.591 4.744 0.595 4.776 make_m2s 4110 13.4 0.062 0.067 4.206 4.323 rs_pw_transfer 902 11.9 0.011 0.013 4.103 4.249 make_images 4110 14.4 0.179 0.194 4.109 4.229 wfi_extrapolate 11 7.9 0.001 0.001 4.088 4.088 calculate_dm_sparse 110 9.5 0.000 0.001 3.796 3.892 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.715 3.821 density_rs2pw 110 9.6 0.004 0.004 3.582 3.737 prepare_preconditioner 11 7.9 0.000 0.000 3.618 3.638 make_preconditioner 11 8.9 0.000 0.000 3.618 3.638 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.589 3.593 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.393 3.437 grid_integrate_task_list 110 12.3 3.258 3.401 3.258 3.401 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.267 3.340 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.220 3.264 pw_transfer 1331 11.6 0.054 0.063 3.127 3.203 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.040 3.119 potential_pw2rs 110 12.3 0.006 0.007 2.847 2.888 mp_alltoall_d11v 2046 13.8 2.194 2.837 2.194 2.837 calculate_first_density_matrix 1 7.0 0.001 0.002 2.643 2.645 fft3d_ps 1111 14.6 0.753 0.838 2.578 2.644 fft_wrap_pw1pw2_140 451 13.1 0.168 0.188 2.500 2.578 jit_kernel_multiply 13 15.9 2.547 2.564 2.547 2.564 acc_transpose_blocks 49320 15.4 0.226 0.239 2.213 2.291 mp_waitany 14300 13.8 1.886 2.203 1.886 2.203 grid_collocate_task_list 110 9.6 2.088 2.180 2.088 2.180 mp_sum_d 3879 11.9 1.478 2.062 1.478 2.062 make_images_data 4110 15.4 0.043 0.045 1.886 2.017 cp_fm_cholesky_invert 11 10.9 1.948 1.953 1.948 1.953 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.920 1.939 hybrid_alltoall_any 4261 16.3 0.081 0.479 1.648 1.912 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.666 1.694 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.517000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=2.226809 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 587.325440E+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 1513085. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 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 0.060 0.133 71.171 71.173 qs_mol_dyn_low 1 2.0 0.004 0.008 70.682 70.700 qs_forces 11 3.9 0.002 0.002 70.610 70.611 qs_energies 11 4.9 0.003 0.009 67.197 67.204 scf_env_do_scf 11 5.9 0.001 0.001 58.139 58.142 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.883 49.885 dbcsr_multiply_generic 2055 12.4 0.115 0.127 38.679 38.921 velocity_verlet 10 3.0 0.001 0.002 37.167 37.169 qs_scf_new_mos 99 7.5 0.001 0.001 33.709 33.857 qs_scf_loop_do_ot 99 8.5 0.001 0.002 33.709 33.857 multiply_cannon 2055 13.4 0.223 0.244 31.362 32.725 ot_scf_mini 99 9.5 0.003 0.004 32.013 32.139 multiply_cannon_loop 2055 14.4 0.925 0.953 29.906 30.943 ot_mini 99 10.5 0.001 0.001 18.831 18.958 multiply_cannon_multrec 24660 15.4 7.568 9.078 13.826 15.522 rebuild_ks_matrix 110 8.3 0.000 0.001 13.902 14.020 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.901 14.019 qs_ot_get_derivative 99 11.5 0.001 0.001 12.933 13.065 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.200 12.304 mp_waitall_1 176588 16.5 8.138 11.373 8.138 11.373 multiply_cannon_metrocomm3 24660 15.4 0.069 0.071 5.367 8.230 init_scf_loop 11 6.9 0.000 0.002 8.216 8.224 multiply_cannon_sync_h2d 24660 15.4 7.005 7.954 7.005 7.954 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.575 7.307 apply_single 110 13.6 0.000 0.001 6.575 7.307 sum_up_and_integrate 110 10.3 0.052 0.059 6.728 6.760 integrate_v_rspace 110 11.3 0.002 0.002 6.675 6.710 qs_ot_get_p 110 10.4 0.001 0.002 6.442 6.644 init_scf_run 11 5.9 0.000 0.001 6.565 6.566 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.565 6.566 dbcsr_mm_accdrv_process 52282 16.1 4.661 5.354 6.099 6.436 prepare_preconditioner 11 7.9 0.000 0.000 6.140 6.166 make_preconditioner 11 8.9 0.000 0.002 6.140 6.166 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.942 5.951 calculate_rho_elec 110 8.6 0.039 0.047 5.941 5.950 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.705 5.867 ot_diis_step 99 11.5 0.010 0.010 5.836 5.836 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.799 5.475 make_m2s 4110 13.4 0.057 0.060 4.489 5.059 make_images 4110 14.4 0.403 0.448 4.378 4.947 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.358 4.389 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.897 3.898 pw_transfer 1331 11.6 0.065 0.071 3.530 3.687 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.602 3.605 wfi_extrapolate 11 7.9 0.001 0.001 3.597 3.597 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.423 3.580 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.415 3.482 density_rs2pw 110 9.6 0.004 0.004 3.230 3.422 grid_integrate_task_list 110 12.3 3.144 3.320 3.144 3.320 rs_pw_transfer 902 11.9 0.012 0.014 3.123 3.303 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.283 3.286 cp_fm_redistribute_end 48 14.0 2.450 3.250 2.453 3.252 cp_fm_diag_elpa_base 48 14.0 0.763 3.099 0.794 3.189 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.102 3.163 make_images_data 4110 15.4 0.047 0.051 2.527 3.109 calculate_dm_sparse 110 9.5 0.001 0.001 3.046 3.075 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.196 2.992 cp_fm_cholesky_invert 11 10.9 2.966 2.974 2.966 2.974 mp_sum_l 6514 12.8 2.215 2.951 2.215 2.951 fft_wrap_pw1pw2_140 451 13.1 0.199 0.220 2.793 2.947 fft3d_ps 1111 14.6 1.075 1.275 2.782 2.921 calculate_first_density_matrix 1 7.0 0.001 0.005 2.876 2.880 potential_pw2rs 110 12.3 0.008 0.008 2.580 2.616 grid_collocate_task_list 110 9.6 2.120 2.303 2.120 2.303 mp_alltoall_d11v 2046 13.8 1.893 2.124 1.893 2.124 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.025 2.053 jit_kernel_multiply 10 16.3 1.086 2.015 1.086 2.015 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.927 1.928 mp_allgather_i34 2055 14.4 0.784 1.927 0.784 1.927 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.867 1.888 dbcsr_complete_redistribute 325 12.2 0.287 0.477 1.364 1.708 multiply_cannon_metrocomm4 22605 15.4 0.072 0.075 0.780 1.671 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.595 1.603 acc_transpose_blocks 24660 15.4 0.110 0.113 1.540 1.565 mp_alltoall_z22v 1111 16.6 1.433 1.525 1.433 1.525 cp_fm_cholesky_decompose 22 10.9 1.512 1.519 1.512 1.519 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.369 1.477 mp_irecv_dv 57340 16.2 0.658 1.461 0.658 1.461 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.173000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.181818, yerr=7.158189 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 660.221952E+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_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 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 0.026 0.088 63.208 63.210 qs_mol_dyn_low 1 2.0 0.004 0.013 62.778 62.787 qs_forces 11 3.9 0.002 0.002 62.687 62.689 qs_energies 11 4.9 0.001 0.002 59.436 59.441 scf_env_do_scf 11 5.9 0.000 0.001 51.368 51.368 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.002 42.002 velocity_verlet 10 3.0 0.001 0.002 34.092 34.094 dbcsr_multiply_generic 2055 12.4 0.109 0.113 29.357 29.727 qs_scf_new_mos 99 7.5 0.001 0.001 26.874 26.986 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.874 26.985 ot_scf_mini 99 9.5 0.002 0.003 25.610 25.737 multiply_cannon 2055 13.4 0.212 0.228 22.341 23.664 multiply_cannon_loop 2055 14.4 0.614 0.634 21.015 22.182 ot_mini 99 10.5 0.001 0.001 14.290 14.422 rebuild_ks_matrix 110 8.3 0.000 0.000 12.595 12.763 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.594 12.762 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.115 11.266 multiply_cannon_multrec 16440 15.4 3.918 5.039 9.683 10.816 mp_waitall_1 139946 16.5 7.461 10.693 7.461 10.693 qs_ot_get_derivative 99 11.5 0.001 0.001 9.796 9.923 init_scf_loop 11 6.9 0.000 0.000 9.325 9.326 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.369 7.544 prepare_preconditioner 11 7.9 0.000 0.000 7.518 7.535 make_preconditioner 11 8.9 0.000 0.000 7.518 7.535 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.859 7.203 sum_up_and_integrate 110 10.3 0.060 0.061 6.721 6.737 integrate_v_rspace 110 11.3 0.002 0.003 6.660 6.677 qs_ot_get_p 110 10.4 0.001 0.001 6.363 6.522 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.836 5.850 calculate_rho_elec 110 8.6 0.058 0.058 5.836 5.849 dbcsr_mm_accdrv_process 34862 16.1 4.586 5.275 5.619 5.816 init_scf_run 11 5.9 0.000 0.001 5.604 5.604 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.604 5.604 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.988 5.414 apply_single 110 13.6 0.000 0.000 4.987 5.414 make_m2s 4110 13.4 0.050 0.052 4.527 4.883 make_images 4110 14.4 0.396 0.513 4.410 4.764 qs_ot_p2m_diag 48 11.0 0.042 0.045 4.485 4.495 ot_diis_step 99 11.5 0.011 0.011 4.436 4.437 multiply_cannon_sync_h2d 16440 15.4 3.678 4.349 3.678 4.349 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.087 4.088 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.305 3.949 pw_transfer 1331 11.6 0.064 0.071 3.410 3.441 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.430 3.432 grid_integrate_task_list 110 12.3 3.188 3.400 3.188 3.400 cp_fm_redistribute_end 48 14.0 2.134 3.386 2.137 3.387 cp_fm_diag_elpa_base 48 14.0 1.181 3.220 1.243 3.328 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.303 3.314 rs_pw_transfer 902 11.9 0.010 0.011 3.075 3.233 density_rs2pw 110 9.6 0.004 0.004 3.056 3.214 cp_fm_cholesky_invert 11 10.9 3.118 3.126 3.118 3.126 wfi_extrapolate 11 7.9 0.001 0.001 3.094 3.094 make_images_data 4110 15.4 0.043 0.048 2.568 3.052 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.230 2.868 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 2.836 2.838 fft_wrap_pw1pw2_140 451 13.1 0.209 0.212 2.725 2.736 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.628 2.697 fft3d_ps 1111 14.6 1.065 1.087 2.620 2.628 calculate_dm_sparse 110 9.5 0.001 0.001 2.570 2.602 mp_sum_l 6514 12.8 1.908 2.545 1.908 2.545 potential_pw2rs 110 12.3 0.010 0.010 2.522 2.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.455 2.499 mp_alltoall_d11v 2046 13.8 1.939 2.461 1.939 2.461 calculate_first_density_matrix 1 7.0 0.001 0.001 2.418 2.420 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.872 2.349 grid_collocate_task_list 110 9.6 2.181 2.315 2.181 2.315 mp_irecv_dv 48980 15.7 0.803 2.229 0.803 2.229 dbcsr_complete_redistribute 325 12.2 0.325 0.365 1.606 2.065 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.009 2.011 cp_fm_upper_to_full 70 13.6 1.392 1.875 1.392 1.875 cp_fm_cholesky_decompose 22 10.9 1.830 1.848 1.830 1.848 mp_allgather_i34 2055 14.4 0.650 1.742 0.650 1.742 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.685 1.701 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.491 1.502 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.357 1.492 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.035 1.484 rs_gather_matrices 110 12.3 0.138 0.151 0.895 1.398 mp_waitany 17072 13.8 1.231 1.397 1.231 1.397 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.369 1.380 mp_alltoall_z22v 1111 16.6 1.341 1.357 1.341 1.357 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.210000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.272727, yerr=8.812088 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 724.967424E+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_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 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 0.045 0.111 64.788 64.789 qs_mol_dyn_low 1 2.0 0.003 0.004 64.448 64.458 qs_forces 11 3.9 0.013 0.014 64.383 64.384 qs_energies 11 4.9 0.006 0.012 60.993 60.998 scf_env_do_scf 11 5.9 0.001 0.002 52.580 52.583 scf_env_do_scf_inner_loop 99 6.5 0.002 0.010 40.717 40.720 velocity_verlet 10 3.0 0.002 0.002 36.869 36.871 dbcsr_multiply_generic 2055 12.4 0.114 0.120 29.677 29.894 qs_scf_new_mos 99 7.5 0.001 0.001 26.242 26.372 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.241 26.372 ot_scf_mini 99 9.5 0.003 0.003 24.611 24.712 multiply_cannon 2055 13.4 0.245 0.265 22.625 23.489 multiply_cannon_loop 2055 14.4 0.887 0.908 21.063 21.646 ot_mini 99 10.5 0.001 0.001 14.171 14.298 multiply_cannon_multrec 24660 15.4 4.188 6.849 12.697 13.926 rebuild_ks_matrix 110 8.3 0.000 0.001 11.993 12.098 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.993 12.098 init_scf_loop 11 6.9 0.001 0.003 11.820 11.828 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.614 10.710 qs_ot_get_derivative 99 11.5 0.001 0.001 10.010 10.117 prepare_preconditioner 11 7.9 0.000 0.000 10.016 10.032 make_preconditioner 11 8.9 0.001 0.006 10.016 10.032 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.240 9.696 dbcsr_mm_accdrv_process 52304 16.0 6.817 8.262 8.361 9.334 mp_waitall_1 121746 16.5 4.347 6.518 4.347 6.518 sum_up_and_integrate 110 10.3 0.068 0.071 6.369 6.383 integrate_v_rspace 110 11.3 0.002 0.003 6.301 6.316 make_m2s 4110 13.4 0.060 0.062 5.431 5.946 make_images 4110 14.4 0.580 0.703 5.290 5.802 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.667 5.677 calculate_rho_elec 110 8.6 0.077 0.081 5.666 5.676 qs_ot_get_p 110 10.4 0.001 0.002 5.463 5.619 init_scf_run 11 5.9 0.000 0.001 5.594 5.595 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.594 5.595 cp_fm_upper_to_full 70 13.8 3.250 4.627 3.250 4.627 ot_diis_step 99 11.5 0.011 0.012 4.124 4.125 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.030 4.104 apply_single 110 13.6 0.000 0.000 4.030 4.104 dbcsr_complete_redistribute 325 12.2 0.416 0.462 2.688 3.832 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.621 3.636 grid_integrate_task_list 110 12.3 3.282 3.431 3.282 3.431 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.370 3.419 multiply_cannon_sync_h2d 24660 15.4 3.170 3.344 3.170 3.344 pw_transfer 1331 11.6 0.064 0.071 3.300 3.324 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.140 3.267 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.463 3.247 make_images_data 4110 15.4 0.047 0.052 2.724 3.245 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.194 3.222 hybrid_alltoall_any 4261 16.3 0.119 0.458 2.346 3.213 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.140 3.140 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.048 3.105 wfi_extrapolate 11 7.9 0.001 0.001 3.019 3.019 calculate_dm_sparse 110 9.5 0.001 0.001 2.939 2.973 density_rs2pw 110 9.6 0.004 0.004 2.812 2.940 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.767 2.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.865 2.867 cp_fm_cholesky_invert 11 10.9 2.819 2.827 2.819 2.827 mp_alltoall_i22 605 13.7 1.646 2.787 1.646 2.787 fft_wrap_pw1pw2_140 451 13.1 0.202 0.213 2.697 2.727 rs_pw_transfer 902 11.9 0.010 0.011 2.501 2.681 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.590 2.592 cp_fm_redistribute_end 48 14.0 1.296 2.565 1.297 2.566 cp_fm_diag_elpa_base 48 14.0 1.188 2.428 1.265 2.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.495 2.530 fft3d_ps 1111 14.6 1.067 1.101 2.498 2.512 calculate_first_density_matrix 1 7.0 0.001 0.005 2.486 2.489 grid_collocate_task_list 110 9.6 2.222 2.426 2.222 2.426 qs_energies_init_hamiltonians 11 5.9 0.012 0.014 2.311 2.311 jit_kernel_multiply 12 15.7 1.211 2.294 1.211 2.294 potential_pw2rs 110 12.3 0.012 0.013 2.140 2.148 mp_alltoall_d11v 2046 13.8 1.817 1.967 1.817 1.967 cp_fm_cholesky_decompose 22 10.9 1.712 1.761 1.712 1.761 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.700 1.733 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.601 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.637 mp_sum_l 6514 12.8 0.945 1.620 0.945 1.620 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.544 1.563 acc_transpose_blocks 24660 15.4 0.106 0.109 1.526 1.553 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.860 1.463 mp_irecv_dv 62702 16.1 0.762 1.391 0.762 1.391 mp_allgather_i34 2055 14.4 0.664 1.364 0.664 1.364 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.243 1.351 mp_waitany 13376 13.8 1.101 1.325 1.101 1.325 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.789000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.272727, yerr=7.782158 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 823.365632E+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_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 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 0.014 0.043 57.812 57.812 qs_mol_dyn_low 1 2.0 0.003 0.004 57.569 57.577 qs_forces 11 3.9 0.002 0.002 57.499 57.500 qs_energies 11 4.9 0.001 0.002 53.802 53.806 scf_env_do_scf 11 5.9 0.000 0.001 45.249 45.249 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 36.722 36.722 velocity_verlet 10 3.0 0.002 0.002 32.342 32.345 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.800 23.949 qs_scf_new_mos 99 7.5 0.001 0.001 22.122 22.171 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.121 22.171 ot_scf_mini 99 9.5 0.002 0.002 20.819 20.856 multiply_cannon 2055 13.4 0.251 0.262 17.726 19.078 multiply_cannon_loop 2055 14.4 0.321 0.336 16.224 16.502 rebuild_ks_matrix 110 8.3 0.000 0.000 11.807 11.828 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.807 11.828 ot_mini 99 10.5 0.001 0.001 11.033 11.057 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.517 10.537 mp_waitall_1 103326 16.6 6.568 8.694 6.568 8.694 multiply_cannon_multrec 8220 15.4 3.201 4.618 7.490 8.497 init_scf_loop 11 6.9 0.000 0.000 8.466 8.467 qs_ot_get_derivative 99 11.5 0.001 0.001 7.156 7.186 prepare_preconditioner 11 7.9 0.000 0.000 6.795 6.805 make_preconditioner 11 8.9 0.000 0.000 6.795 6.805 sum_up_and_integrate 110 10.3 0.079 0.080 6.441 6.459 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.367 6.455 integrate_v_rspace 110 11.3 0.003 0.004 6.361 6.381 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.866 5.879 calculate_rho_elec 110 8.6 0.115 0.115 5.866 5.878 qs_ot_get_p 110 10.4 0.001 0.001 5.740 5.781 init_scf_run 11 5.9 0.000 0.001 5.378 5.379 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.378 5.378 dbcsr_mm_accdrv_process 17442 15.9 2.920 3.687 4.159 5.040 make_m2s 4110 13.4 0.039 0.040 4.552 4.914 make_images 4110 14.4 0.639 0.696 4.422 4.781 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.149 4.607 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.182 4.187 ot_diis_step 99 11.5 0.012 0.012 3.844 3.844 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.838 3.839 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.756 3.788 apply_single 110 13.6 0.000 0.000 3.756 3.788 grid_integrate_task_list 110 12.3 3.360 3.505 3.360 3.505 pw_transfer 1331 11.6 0.065 0.069 3.453 3.467 cp_fm_cholesky_invert 11 10.9 3.461 3.466 3.461 3.466 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.346 3.363 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.217 3.218 cp_fm_redistribute_end 48 14.0 0.823 3.175 0.829 3.177 cp_fm_diag_elpa_base 48 14.0 2.160 2.967 2.337 3.125 make_images_data 4110 15.4 0.038 0.043 2.528 3.080 density_rs2pw 110 9.6 0.004 0.004 2.909 3.076 multiply_cannon_sync_h2d 8220 15.4 2.902 2.989 2.902 2.989 hybrid_alltoall_any 4261 16.3 0.199 0.861 2.396 2.960 wfi_extrapolate 11 7.9 0.001 0.001 2.879 2.879 fft_wrap_pw1pw2_140 451 13.1 0.211 0.215 2.795 2.819 rs_pw_transfer 902 11.9 0.010 0.010 2.498 2.698 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.676 2.677 calculate_dm_sparse 110 9.5 0.001 0.001 2.639 2.673 fft3d_ps 1111 14.6 1.120 1.141 2.605 2.617 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.610 2.611 grid_collocate_task_list 110 9.6 2.327 2.538 2.327 2.538 calculate_first_density_matrix 1 7.0 0.001 0.001 2.404 2.406 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.216 2.228 potential_pw2rs 110 12.3 0.015 0.015 2.156 2.168 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.058 2.074 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.041 2.055 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.993 mp_alltoall_d11v 2046 13.8 1.786 1.977 1.786 1.977 cp_fm_cholesky_decompose 22 10.9 1.871 1.891 1.871 1.891 mp_allgather_i34 2055 14.4 0.685 1.823 0.685 1.823 dbcsr_complete_redistribute 325 12.2 0.552 0.566 1.590 1.695 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.522 1.642 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.629 1.633 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.545 1.558 jit_kernel_multiply 8 15.8 0.924 1.370 0.924 1.370 qs_create_task_list 11 7.9 0.001 0.001 1.236 1.334 generate_qs_task_list 11 8.9 0.379 0.448 1.235 1.333 mp_waitany 9240 13.8 1.103 1.313 1.103 1.313 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.257 1.283 mp_alltoall_z22v 1111 16.6 1.252 1.266 1.252 1.266 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.472 1.197 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.897 1.183 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.812000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=774.636364, yerr=10.020640 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 1.340051E+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_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 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 0.047 88.459 88.460 qs_mol_dyn_low 1 2.0 0.003 0.004 88.120 88.128 qs_forces 11 3.9 0.002 0.002 88.046 88.047 qs_energies 11 4.9 0.002 0.002 83.920 83.922 scf_env_do_scf 11 5.9 0.001 0.001 73.733 73.734 velocity_verlet 10 3.0 0.002 0.002 56.452 56.458 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.495 44.497 dbcsr_multiply_generic 2055 12.4 0.120 0.121 29.421 29.461 init_scf_loop 11 6.9 0.000 0.000 29.163 29.165 qs_scf_new_mos 99 7.5 0.001 0.001 27.595 27.623 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.594 27.622 prepare_preconditioner 11 7.9 0.000 0.000 27.187 27.194 make_preconditioner 11 8.9 0.000 0.000 27.187 27.194 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.245 26.641 ot_scf_mini 99 9.5 0.002 0.002 25.807 25.831 multiply_cannon 2055 13.4 0.348 0.374 21.897 22.808 multiply_cannon_loop 2055 14.4 0.343 0.362 19.994 20.292 cp_fm_upper_to_full 70 14.2 12.739 18.387 12.739 18.387 ot_mini 99 10.5 0.001 0.001 14.085 14.108 rebuild_ks_matrix 110 8.3 0.001 0.001 13.479 13.520 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.478 13.520 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.253 12.290 dbcsr_complete_redistribute 325 12.2 1.050 1.080 7.624 10.914 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.554 9.845 multiply_cannon_multrec 8220 15.4 4.382 4.579 9.663 9.791 qs_ot_get_derivative 99 11.5 0.001 0.001 9.336 9.359 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.927 9.190 mp_waitall_1 84994 16.7 8.091 8.961 8.091 8.961 mp_alltoall_i22 605 13.7 5.549 8.855 5.549 8.855 sum_up_and_integrate 110 10.3 0.150 0.152 6.848 6.863 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.713 6.749 calculate_rho_elec 110 8.6 0.227 0.227 6.712 6.748 integrate_v_rspace 110 11.3 0.003 0.003 6.697 6.714 qs_ot_get_p 110 10.4 0.001 0.001 6.376 6.398 make_m2s 4110 13.4 0.043 0.044 5.670 6.234 make_images 4110 14.4 0.877 0.908 5.481 6.044 init_scf_run 11 5.9 0.000 0.001 5.892 5.892 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.891 5.891 cp_fm_cholesky_invert 11 10.9 5.830 5.835 5.830 5.835 dbcsr_mm_accdrv_process 11614 15.7 3.285 3.666 5.137 5.391 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.962 5.257 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.787 5.223 apply_single 110 13.6 0.000 0.000 4.787 5.223 ot_diis_step 99 11.5 0.018 0.038 4.723 4.723 qs_ot_p2m_diag 48 11.0 0.150 0.155 4.678 4.685 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.212 4.214 pw_transfer 1331 11.6 0.073 0.074 3.990 3.995 hybrid_alltoall_any 4261 16.3 0.255 0.552 3.135 3.967 multiply_cannon_sync_h2d 8220 15.4 3.953 3.960 3.953 3.960 make_images_data 4110 15.4 0.042 0.046 3.176 3.915 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.874 3.880 grid_integrate_task_list 110 12.3 3.677 3.748 3.677 3.748 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.679 3.680 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.555 3.555 cp_fm_diag_elpa_base 48 14.0 3.010 3.205 3.552 3.552 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.958 3.422 fft_wrap_pw1pw2_140 451 13.1 0.215 0.222 3.314 3.317 wfi_extrapolate 11 7.9 0.001 0.001 3.302 3.302 calculate_dm_sparse 110 9.5 0.001 0.001 3.257 3.281 density_rs2pw 110 9.6 0.004 0.004 3.149 3.172 fft3d_ps 1111 14.6 1.269 1.281 3.084 3.092 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.040 3.043 grid_collocate_task_list 110 9.6 2.643 2.667 2.643 2.667 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.507 2.518 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.478 2.488 calculate_first_density_matrix 1 7.0 0.001 0.001 2.478 2.480 rs_pw_transfer 902 11.9 0.010 0.011 2.284 2.338 mp_alltoall_d11v 2046 13.8 2.229 2.304 2.229 2.304 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.205 2.263 potential_pw2rs 110 12.3 0.021 0.022 2.209 2.215 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.211 cp_fm_cholesky_decompose 22 10.9 2.143 2.165 2.143 2.165 qs_create_task_list 11 7.9 0.008 0.009 1.918 1.966 generate_qs_task_list 11 8.9 0.741 0.797 1.910 1.958 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.837 1.862 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.835 1.839 jit_kernel_multiply 10 15.3 1.649 1.827 1.649 1.827 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.772 1.788 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.460000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1214.181818, yerr=44.984478 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.945472E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 2955660. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 207.222 207.222 qs_mol_dyn_low 1 2.0 0.003 0.004 206.862 206.876 qs_forces 11 3.9 0.003 0.003 206.768 206.769 qs_energies 11 4.9 0.001 0.002 201.213 201.228 scf_env_do_scf 11 5.9 0.001 0.001 184.589 184.593 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 162.925 162.927 dbcsr_multiply_generic 2507 12.6 0.180 0.185 124.718 125.654 velocity_verlet 10 3.0 0.001 0.002 124.664 124.666 qs_scf_new_mos 117 7.6 0.001 0.001 123.398 123.606 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.397 123.605 ot_scf_mini 117 9.6 0.003 0.003 116.768 116.982 multiply_cannon 2507 13.6 0.236 0.243 101.011 102.964 multiply_cannon_loop 2507 14.6 2.125 2.196 98.676 100.467 ot_mini 117 10.6 0.001 0.001 66.231 66.445 multiply_cannon_multrec 60168 15.6 33.047 34.985 41.517 43.469 qs_ot_get_derivative 117 11.6 0.001 0.002 41.436 41.648 rebuild_ks_matrix 128 8.3 0.001 0.001 33.664 33.974 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.664 33.973 mp_waitall_1 267128 16.5 28.931 31.544 28.931 31.544 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.306 30.590 multiply_cannon_sync_h2d 60168 15.6 27.157 29.201 27.157 29.201 qs_ot_get_p 128 10.4 0.001 0.001 28.625 28.956 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.219 25.027 apply_single 128 13.6 0.001 0.001 24.219 25.026 ot_diis_step 117 11.6 0.007 0.008 24.463 24.464 qs_ot_p2m_diag 83 11.4 0.077 0.091 21.656 21.711 init_scf_loop 11 6.9 0.000 0.000 21.578 21.579 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.448 19.645 cp_dbcsr_syevd 83 12.4 0.004 0.005 19.016 19.017 multiply_cannon_metrocomm3 60168 15.6 0.116 0.120 15.666 18.048 prepare_preconditioner 11 7.9 0.000 0.000 16.944 16.996 make_preconditioner 11 8.9 0.000 0.000 16.944 16.996 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.155 16.337 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.891 15.899 cp_fm_redistribute_end 83 14.4 12.547 15.796 12.562 15.800 cp_fm_diag_elpa_base 83 14.4 3.186 15.405 3.223 15.508 make_m2s 5014 13.6 0.106 0.115 14.309 14.771 make_images 5014 14.6 0.404 0.424 14.125 14.593 sum_up_and_integrate 128 10.3 0.089 0.108 14.374 14.390 integrate_v_rspace 128 11.3 0.003 0.004 14.285 14.305 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.164 13.263 calculate_rho_elec 128 8.7 0.045 0.063 13.163 13.263 init_scf_run 11 5.9 0.000 0.001 12.495 12.496 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.495 12.496 cp_fm_cholesky_invert 11 10.9 9.879 9.888 9.879 9.888 mp_sum_l 7870 13.0 8.136 9.384 8.136 9.384 wfi_extrapolate 11 7.9 0.001 0.001 9.211 9.211 calculate_dm_sparse 128 9.5 0.001 0.001 8.505 8.606 dbcsr_mm_accdrv_process 124484 16.2 3.331 3.485 8.028 8.571 multiply_cannon_metrocomm1 60168 15.6 0.089 0.094 6.242 8.276 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.962 8.093 make_images_data 5014 15.6 0.066 0.071 7.032 8.022 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.857 7.915 density_rs2pw 128 9.7 0.006 0.007 6.972 7.586 pw_transfer 1547 11.6 0.075 0.106 7.203 7.504 grid_integrate_task_list 128 12.3 7.126 7.490 7.126 7.490 hybrid_alltoall_any 5200 16.5 0.291 2.263 6.121 7.461 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.999 7.271 rs_pw_transfer 1046 11.9 0.016 0.018 6.163 6.723 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.682 6.690 fft_wrap_pw1pw2_140 523 13.2 0.442 0.508 5.843 6.051 fft3d_ps 1291 14.7 2.094 2.572 5.796 6.015 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.787 5.879 mp_alltoall_d11v 2415 14.1 4.367 5.620 4.367 5.620 grid_collocate_task_list 128 9.7 4.726 5.056 4.726 5.056 cp_fm_cholesky_decompose 22 10.9 4.843 4.857 4.843 4.857 potential_pw2rs 128 12.3 0.009 0.010 4.789 4.829 mp_sum_d 4455 12.2 3.578 4.278 3.578 4.278 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.222000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.727273, yerr=6.165755 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+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 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 832.749568E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4083 57228. MP_Allreduce 11247 947. MP_Sync 168 MP_Alltoall 1955 5526701. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 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 0.013 0.028 191.804 191.806 qs_mol_dyn_low 1 2.0 0.003 0.003 191.482 191.496 qs_forces 11 3.9 0.003 0.003 191.399 191.400 qs_energies 11 4.9 0.002 0.002 184.612 184.623 scf_env_do_scf 11 5.9 0.001 0.001 168.165 168.175 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.959 133.962 velocity_verlet 10 3.0 0.001 0.002 120.441 120.442 dbcsr_multiply_generic 2485 12.5 0.185 0.193 97.777 99.129 qs_scf_new_mos 116 7.6 0.001 0.001 94.967 95.498 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.966 95.497 ot_scf_mini 116 9.6 0.004 0.004 90.176 90.756 multiply_cannon 2485 13.5 0.476 0.531 77.183 81.804 multiply_cannon_loop 2485 14.5 1.242 1.287 73.868 76.583 ot_mini 116 10.6 0.001 0.001 50.178 50.708 mp_waitall_1 212858 16.6 25.442 38.570 25.442 38.570 multiply_cannon_multrec 29820 15.5 21.702 26.928 31.325 36.776 init_scf_loop 11 6.9 0.000 0.000 34.111 34.113 rebuild_ks_matrix 127 8.3 0.001 0.001 32.919 33.448 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 32.918 33.447 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.633 30.112 prepare_preconditioner 11 7.9 0.000 0.000 29.693 29.757 make_preconditioner 11 8.9 0.000 0.000 29.693 29.757 multiply_cannon_metrocomm3 29820 15.5 0.093 0.099 16.089 29.248 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.330 28.865 qs_ot_get_derivative 116 11.6 0.001 0.002 28.151 28.714 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.091 23.279 apply_single 127 13.6 0.001 0.001 22.090 23.279 qs_ot_get_p 127 10.4 0.001 0.001 21.790 22.466 ot_diis_step 116 11.6 0.014 0.015 21.861 21.863 multiply_cannon_sync_h2d 29820 15.5 19.046 21.181 19.046 21.181 cp_fm_cholesky_invert 11 10.9 17.467 17.482 17.467 17.482 qs_ot_p2m_diag 82 11.4 0.185 0.213 16.912 16.959 make_m2s 4970 13.5 0.091 0.095 14.725 16.155 make_images 4970 14.5 1.162 1.345 14.514 15.938 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.703 15.704 sum_up_and_integrate 127 10.3 0.116 0.130 14.542 14.571 integrate_v_rspace 127 11.3 0.003 0.003 14.426 14.461 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.259 13.301 calculate_rho_elec 127 8.7 0.087 0.104 13.258 13.300 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.496 12.511 cp_fm_redistribute_end 82 14.4 7.296 12.428 7.306 12.429 cp_fm_diag_elpa_base 82 14.4 4.880 11.910 5.095 12.257 init_scf_run 11 5.9 0.000 0.001 11.661 11.663 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.661 11.663 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.073 11.513 make_images_data 4970 15.5 0.064 0.071 9.024 10.828 multiply_cannon_metrocomm4 27335 15.5 0.093 0.107 3.714 10.749 mp_irecv_dv 68888 16.3 3.525 10.364 3.525 10.364 hybrid_alltoall_any 5155 16.4 0.338 1.479 7.765 10.029 dbcsr_mm_accdrv_process 61726 16.2 4.533 5.275 9.092 9.715 wfi_extrapolate 11 7.9 0.001 0.001 8.486 8.486 pw_transfer 1535 11.6 0.084 0.102 7.960 8.015 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.738 7.790 grid_integrate_task_list 127 12.3 7.123 7.553 7.123 7.553 density_rs2pw 127 9.7 0.006 0.006 7.043 7.513 cp_fm_cholesky_decompose 22 10.9 7.282 7.375 7.282 7.375 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.288 7.031 fft_wrap_pw1pw2_140 519 13.2 0.465 0.513 6.691 6.746 calculate_dm_sparse 127 9.5 0.001 0.001 6.542 6.680 rs_pw_transfer 1038 11.9 0.014 0.016 5.971 6.469 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.211 6.222 fft3d_ps 1281 14.7 2.753 2.905 6.121 6.147 mp_sum_l 7804 13.0 4.100 6.083 4.100 6.083 mp_alltoall_d11v 2401 14.1 4.345 5.468 4.345 5.468 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.313 5.459 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.374 5.445 mp_allgather_i34 2485 14.5 1.893 5.308 1.893 5.308 grid_collocate_task_list 127 9.7 4.871 5.159 4.871 5.159 potential_pw2rs 127 12.3 0.014 0.016 5.046 5.070 dbcsr_complete_redistribute 393 12.7 0.768 0.844 3.297 4.158 mp_sum_d 4441 12.1 2.641 3.976 2.641 3.976 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.806000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.818182, yerr=4.628335 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 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 11613083000832 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 94.228655E+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 6806314816 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 949.833728E+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 937889582784 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 9394160. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 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 0.019 0.035 179.621 179.622 qs_mol_dyn_low 1 2.0 0.003 0.004 179.174 179.186 qs_forces 11 3.9 0.003 0.003 179.063 179.067 qs_energies 11 4.9 0.014 0.034 172.543 172.551 scf_env_do_scf 11 5.9 0.001 0.012 156.925 156.926 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.623 120.625 velocity_verlet 10 3.0 0.019 0.020 115.497 115.499 dbcsr_multiply_generic 2527 12.6 0.182 0.187 83.289 84.469 qs_scf_new_mos 118 7.6 0.001 0.001 83.219 83.602 qs_scf_loop_do_ot 118 8.6 0.001 0.002 83.218 83.601 ot_scf_mini 118 9.6 0.004 0.004 78.981 79.446 multiply_cannon 2527 13.6 0.505 0.535 62.626 66.961 multiply_cannon_loop 2527 14.6 0.862 0.899 59.262 61.835 ot_mini 118 10.6 0.001 0.001 43.755 44.226 mp_waitall_1 171878 16.6 26.181 36.265 26.181 36.265 init_scf_loop 11 6.9 0.001 0.003 36.186 36.188 prepare_preconditioner 11 7.9 0.000 0.000 32.155 32.203 make_preconditioner 11 8.9 0.000 0.001 32.155 32.203 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.772 31.213 rebuild_ks_matrix 129 8.3 0.001 0.001 30.608 31.130 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 30.608 31.129 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.665 28.140 multiply_cannon_multrec 20216 15.6 13.454 16.930 22.202 25.612 multiply_cannon_metrocomm3 20216 15.6 0.061 0.066 15.683 25.342 qs_ot_get_derivative 118 11.6 0.001 0.002 23.677 24.143 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.180 21.214 apply_single 129 13.6 0.001 0.001 20.179 21.214 qs_ot_get_p 129 10.4 0.001 0.001 20.365 20.894 ot_diis_step 118 11.6 0.018 0.019 19.971 19.971 make_m2s 5054 13.6 0.083 0.087 15.307 16.451 multiply_cannon_sync_h2d 20216 15.6 14.271 16.236 14.271 16.236 make_images 5054 14.6 1.208 1.304 15.071 16.213 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.872 15.898 cp_fm_cholesky_invert 11 10.9 15.259 15.271 15.259 15.271 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.789 14.791 sum_up_and_integrate 129 10.3 0.135 0.147 14.493 14.513 integrate_v_rspace 129 11.3 0.003 0.004 14.358 14.382 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.428 13.483 calculate_rho_elec 129 8.7 0.132 0.147 13.427 13.482 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.586 11.590 cp_fm_redistribute_end 83 14.4 4.390 11.518 4.414 11.521 cp_fm_diag_elpa_base 83 14.4 6.672 10.889 7.083 11.354 make_images_data 5054 15.6 0.062 0.070 9.524 11.076 init_scf_run 11 5.9 0.000 0.001 10.538 10.540 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.538 10.540 hybrid_alltoall_any 5240 16.5 0.434 1.978 8.210 9.930 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.345 9.684 multiply_cannon_metrocomm4 17689 15.6 0.062 0.073 3.467 9.386 mp_irecv_dv 50625 16.2 3.345 9.141 3.345 9.141 dbcsr_mm_accdrv_process 41830 16.2 4.472 5.312 8.208 8.393 pw_transfer 1559 11.6 0.086 0.107 7.979 8.093 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.754 7.871 grid_integrate_task_list 129 12.3 7.381 7.856 7.381 7.856 cp_fm_cholesky_decompose 22 10.9 7.813 7.843 7.813 7.843 wfi_extrapolate 11 7.9 0.001 0.001 7.479 7.479 density_rs2pw 129 9.7 0.006 0.006 6.772 7.387 cp_fm_upper_to_full 105 14.5 5.658 7.368 5.658 7.368 fft_wrap_pw1pw2_140 527 13.2 0.480 0.528 6.699 6.818 dbcsr_complete_redistribute 395 12.7 1.172 1.197 4.573 6.319 fft3d_ps 1301 14.7 2.712 2.923 6.012 6.080 rs_pw_transfer 1054 12.0 0.014 0.014 5.431 5.988 calculate_dm_sparse 129 9.5 0.001 0.001 5.855 5.973 grid_collocate_task_list 129 9.7 5.116 5.705 5.116 5.705 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.449 5.457 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.763 5.435 mp_sum_l 7930 13.1 3.527 5.228 3.527 5.228 mp_allgather_i34 2527 14.6 1.864 5.105 1.864 5.105 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.348 5.095 mp_alltoall_d11v 2423 14.1 4.315 5.076 4.315 5.076 potential_pw2rs 129 12.3 0.020 0.023 4.753 4.772 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.536 4.663 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.149 4.187 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.363 4.073 mp_alltoall_i22 718 14.1 2.014 3.866 2.014 3.866 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.771 3.772 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.622000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=890.363636, yerr=14.561922 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 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 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 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 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 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 94.233020E+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 6806383904 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 1.136402E+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 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4123 56680. MP_Allreduce 11346 1064. MP_Sync 172 MP_Alltoall 1724 12509605. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 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 0.057 0.163 193.098 193.099 qs_mol_dyn_low 1 2.0 0.003 0.004 192.558 192.571 qs_forces 11 3.9 0.003 0.003 192.437 192.444 qs_energies 11 4.9 0.002 0.005 185.381 185.394 scf_env_do_scf 11 5.9 0.001 0.002 168.450 168.465 velocity_verlet 10 3.0 0.002 0.002 128.106 128.108 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.111 120.112 qs_scf_new_mos 118 7.6 0.001 0.001 83.463 83.777 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.462 83.777 dbcsr_multiply_generic 2529 12.6 0.191 0.195 80.926 81.660 ot_scf_mini 118 9.6 0.003 0.005 78.902 79.245 multiply_cannon 2529 13.6 0.559 0.594 55.255 58.405 multiply_cannon_loop 2529 14.6 1.193 1.226 51.456 53.348 init_scf_loop 11 6.9 0.000 0.002 48.198 48.199 prepare_preconditioner 11 7.9 0.000 0.000 44.048 44.076 make_preconditioner 11 8.9 0.000 0.001 44.048 44.076 ot_mini 118 10.6 0.001 0.001 43.344 43.677 make_full_inverse_cholesky 11 9.9 0.000 0.000 37.689 42.638 multiply_cannon_multrec 30348 15.6 14.028 19.793 26.059 31.262 rebuild_ks_matrix 129 8.3 0.001 0.001 29.809 30.128 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 29.808 30.127 mp_waitall_1 149172 16.7 18.414 28.461 18.414 28.461 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.990 27.278 qs_ot_get_derivative 118 11.6 0.001 0.002 23.354 23.698 make_m2s 5058 13.6 0.098 0.104 21.187 22.253 make_images 5058 14.6 1.993 2.303 20.877 21.942 qs_ot_get_p 129 10.4 0.001 0.001 21.420 21.785 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.413 19.982 apply_single 129 13.6 0.001 0.001 19.412 19.982 ot_diis_step 118 11.6 0.018 0.019 19.873 19.876 cp_fm_cholesky_invert 11 10.9 17.403 17.413 17.403 17.413 qs_ot_p2m_diag 84 11.4 0.347 0.394 17.180 17.236 cp_fm_upper_to_full 106 14.7 11.035 16.334 11.035 16.334 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.844 15.845 multiply_cannon_metrocomm3 30348 15.6 0.047 0.050 6.809 15.649 sum_up_and_integrate 129 10.3 0.142 0.153 14.561 14.587 integrate_v_rspace 129 11.3 0.003 0.004 14.419 14.451 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.583 13.619 calculate_rho_elec 129 8.7 0.176 0.192 13.582 13.619 make_images_data 5058 15.6 0.065 0.069 11.526 13.507 dbcsr_complete_redistribute 397 12.7 1.513 1.627 9.131 12.881 hybrid_alltoall_any 5245 16.5 0.529 2.237 10.269 12.595 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.514 12.518 multiply_cannon_sync_h2d 30348 15.6 11.755 12.465 11.755 12.465 cp_fm_redistribute_end 84 14.4 2.169 12.417 2.189 12.423 cp_fm_diag_elpa_base 84 14.4 9.579 11.738 10.188 12.244 dbcsr_mm_accdrv_process 62780 16.2 7.382 8.311 11.597 12.143 copy_fm_to_dbcsr 210 11.7 0.002 0.003 7.662 11.400 init_scf_run 11 5.9 0.000 0.001 10.963 10.964 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.963 10.964 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.337 9.994 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.720 9.968 mp_alltoall_i22 720 14.1 5.595 9.355 5.595 9.355 pw_transfer 1559 11.6 0.086 0.100 8.245 8.366 cp_fm_cholesky_decompose 22 10.9 8.147 8.283 8.147 8.283 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.018 8.142 grid_integrate_task_list 129 12.3 7.606 8.068 7.606 8.068 wfi_extrapolate 11 7.9 0.001 0.001 7.796 7.796 multiply_cannon_metrocomm4 25290 15.6 0.076 0.087 2.862 7.275 fft_wrap_pw1pw2_140 527 13.2 0.485 0.497 7.023 7.179 mp_irecv_dv 76751 16.2 2.718 7.009 2.718 7.009 density_rs2pw 129 9.7 0.006 0.006 6.566 6.873 calculate_dm_sparse 129 9.5 0.001 0.001 6.250 6.321 fft3d_ps 1301 14.7 2.825 2.928 6.237 6.315 grid_collocate_task_list 129 9.7 5.253 5.718 5.253 5.718 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.535 5.588 mp_alltoall_d11v 2429 14.1 5.129 5.432 5.129 5.432 rs_pw_transfer 1054 12.0 0.013 0.015 4.977 5.300 potential_pw2rs 129 12.3 0.023 0.023 4.621 4.646 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.471 4.549 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.390 4.486 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.450 4.451 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.340 4.396 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=193.099000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.636364, yerr=17.884847 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 1.515262E+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 3997 58279. MP_Allreduce 10990 1175. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 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 0.047 0.079 174.751 174.751 qs_mol_dyn_low 1 2.0 0.003 0.004 174.243 174.256 qs_forces 11 3.9 0.003 0.003 174.145 174.152 qs_energies 11 4.9 0.001 0.002 166.777 166.785 scf_env_do_scf 11 5.9 0.001 0.008 149.484 149.496 velocity_verlet 10 3.0 0.013 0.014 113.586 113.590 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.700 112.702 qs_scf_new_mos 116 7.6 0.001 0.001 76.794 76.934 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.793 76.934 dbcsr_multiply_generic 2485 12.5 0.180 0.186 75.077 75.610 ot_scf_mini 116 9.6 0.003 0.004 72.383 72.552 multiply_cannon 2485 13.5 0.580 0.607 54.798 58.996 multiply_cannon_loop 2485 14.5 0.442 0.458 50.142 51.184 ot_mini 116 10.6 0.001 0.001 40.150 40.329 init_scf_loop 11 6.9 0.000 0.000 36.620 36.623 mp_waitall_1 124680 16.7 26.993 35.225 26.993 35.225 prepare_preconditioner 11 7.9 0.000 0.000 32.692 32.717 make_preconditioner 11 8.9 0.000 0.000 32.692 32.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.500 30.768 rebuild_ks_matrix 127 8.3 0.001 0.001 28.804 28.936 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.803 28.935 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.286 26.409 multiply_cannon_multrec 9940 15.5 10.344 14.422 17.670 22.140 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.903 20.459 qs_ot_get_derivative 116 11.6 0.001 0.002 20.235 20.404 ot_diis_step 116 11.6 0.019 0.020 19.838 19.838 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.403 19.731 apply_single 127 13.6 0.001 0.001 19.403 19.731 qs_ot_get_p 127 10.4 0.001 0.001 19.152 19.345 cp_fm_cholesky_invert 11 10.9 18.857 18.865 18.857 18.865 make_m2s 4970 13.5 0.066 0.071 16.509 18.577 make_images 4970 14.5 2.284 2.650 16.206 18.273 qs_ot_p2m_diag 82 11.4 0.489 0.497 15.272 15.294 sum_up_and_integrate 127 10.3 0.179 0.189 14.201 14.245 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.108 14.110 integrate_v_rspace 127 11.3 0.004 0.004 14.022 14.076 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.301 13.339 calculate_rho_elec 127 8.7 0.256 0.267 13.301 13.339 make_images_data 4970 15.5 0.052 0.060 10.152 12.436 hybrid_alltoall_any 5155 16.4 0.839 3.799 9.872 12.155 multiply_cannon_sync_h2d 9940 15.5 11.404 11.979 11.404 11.979 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.985 10.998 cp_fm_diag_elpa_base 82 14.4 10.736 10.824 10.977 10.988 init_scf_run 11 5.9 0.000 0.001 10.435 10.435 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.435 10.435 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.177 8.290 cp_fm_cholesky_decompose 22 10.9 8.117 8.273 8.117 8.273 grid_integrate_task_list 127 12.3 7.702 8.064 7.702 8.064 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.577 8.012 pw_transfer 1535 11.6 0.083 0.089 7.961 7.978 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.741 7.762 dbcsr_mm_accdrv_process 20590 16.1 2.620 3.418 6.963 7.579 mp_allgather_i34 2485 14.5 2.870 7.487 2.870 7.487 wfi_extrapolate 11 7.9 0.001 0.001 7.443 7.443 fft_wrap_pw1pw2_140 519 13.2 0.500 0.529 6.754 6.783 density_rs2pw 127 9.7 0.005 0.006 6.108 6.324 calculate_dm_sparse 127 9.5 0.001 0.001 6.143 6.224 fft3d_ps 1281 14.7 2.711 2.802 5.910 5.936 dbcsr_complete_redistribute 393 12.7 2.124 2.213 5.441 5.847 grid_collocate_task_list 127 9.7 5.442 5.798 5.442 5.798 mp_alltoall_d11v 2401 14.1 5.079 5.634 5.079 5.634 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.298 5.299 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.250 5.258 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.846 5.254 mp_irecv_dv 28618 15.9 1.812 5.172 1.812 5.172 rs_pw_transfer 1038 11.9 0.012 0.013 4.304 4.524 potential_pw2rs 127 12.3 0.026 0.027 4.241 4.259 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.102 4.158 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.555 3.899 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.561 3.876 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.785 3.826 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.641 3.736 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.591 3.640 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.751000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1400.181818, yerr=48.262197 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430451062784 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986258751488 0.0% 0.0% 100.0% flops 32 x 32 x 32 1990717341696 0.0% 0.0% 100.0% flops 9 x 22 x 32 1991997444096 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 11613050155008 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239170400256 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239170400256 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 94.260896E+12 0.0% 0.0% 100.0% flops max/rank 11.789544E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806803520 0.0% 0.0% 100.0% number of processed stacks 1985072 0.0% 0.0% 100.0% average stack size 0.0 0.0 3429.0 marketing flops 145.678848E+12 ------------------------------------------------------------------------------- # multiplications 2542 max memory usage/rank 3.111645E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101680 MPI messages size (bytes): total size 1.145405E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.264802E+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 46168 35869687808 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592076688 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58888. MP_Allreduce 11047 1512. MP_Sync 87 MP_Alltoall 1724 36993678. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 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 0.026 0.059 294.217 294.217 qs_mol_dyn_low 1 2.0 0.003 0.004 293.585 293.597 qs_forces 11 3.9 0.003 0.003 293.492 293.496 qs_energies 11 4.9 0.001 0.001 284.902 284.918 scf_env_do_scf 11 5.9 0.001 0.002 262.465 262.476 velocity_verlet 10 3.0 0.002 0.002 212.517 212.524 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 136.671 136.673 init_scf_loop 11 6.9 0.000 0.000 125.530 125.532 prepare_preconditioner 11 7.9 0.000 0.000 120.763 120.786 make_preconditioner 11 8.9 0.000 0.000 120.763 120.786 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.938 117.939 qs_scf_new_mos 118 7.6 0.001 0.001 93.704 93.824 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.703 93.823 ot_scf_mini 118 9.6 0.004 0.004 88.810 88.857 dbcsr_multiply_generic 2542 12.6 0.214 0.222 85.714 86.347 cp_fm_upper_to_full 105 14.8 52.831 75.682 52.831 75.682 multiply_cannon 2542 13.6 0.716 0.762 60.598 61.097 multiply_cannon_loop 2542 14.6 0.477 0.488 56.832 58.307 ot_mini 118 10.6 0.001 0.001 45.642 45.690 dbcsr_complete_redistribute 395 12.7 4.015 4.057 29.595 42.344 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.155 38.879 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.778 36.325 cp_fm_cholesky_invert 11 10.9 34.529 34.536 34.529 34.536 mp_alltoall_i22 718 14.1 21.587 34.443 21.587 34.443 rebuild_ks_matrix 129 8.3 0.001 0.001 34.214 34.265 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 34.213 34.264 mp_waitall_1 105100 16.8 29.445 32.999 29.445 32.999 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.957 32.006 qs_ot_get_p 129 10.4 0.001 0.001 27.257 27.306 qs_ot_get_derivative 118 11.6 0.002 0.002 25.033 25.078 qs_ot_p2m_diag 83 11.4 0.879 0.883 23.038 23.069 cp_dbcsr_syevd 83 12.4 0.006 0.006 21.274 21.275 make_m2s 5084 13.6 0.078 0.082 20.293 21.263 multiply_cannon_metrocomm3 10168 15.6 0.024 0.025 19.847 21.199 make_images 5084 14.6 3.830 3.955 19.810 20.784 ot_diis_step 118 11.6 0.022 0.023 20.571 20.572 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.757 20.002 apply_single 129 13.6 0.001 0.001 19.756 20.002 multiply_cannon_multrec 10168 15.6 10.636 12.402 18.506 18.592 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.969 17.970 cp_fm_diag_elpa_base 83 14.4 13.561 15.204 17.964 17.964 sum_up_and_integrate 129 10.3 0.325 0.328 16.044 16.136 integrate_v_rspace 129 11.3 0.004 0.004 15.719 15.810 multiply_cannon_sync_h2d 10168 15.6 15.787 15.796 15.787 15.796 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.352 15.374 calculate_rho_elec 129 8.7 0.487 0.488 15.351 15.374 make_images_data 5084 15.6 0.062 0.066 10.815 12.561 hybrid_alltoall_any 5270 16.5 1.312 3.065 10.839 12.493 init_scf_run 11 5.9 0.000 0.001 12.443 12.444 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.443 12.444 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.726 9.759 dbcsr_mm_accdrv_process 20986 16.1 3.885 5.671 7.629 9.512 cp_fm_cholesky_decompose 22 10.9 9.368 9.446 9.368 9.446 wfi_extrapolate 11 7.9 0.001 0.001 8.827 8.827 grid_integrate_task_list 129 12.3 8.600 8.772 8.600 8.772 pw_transfer 1559 11.6 0.091 0.092 8.678 8.685 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.443 8.450 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.974 7.976 fft_wrap_pw1pw2_140 527 13.2 0.543 0.545 7.454 7.467 mp_alltoall_d11v 2423 14.1 7.226 7.384 7.226 7.384 calculate_dm_sparse 129 9.5 0.001 0.001 7.074 7.174 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.596 6.655 fft3d_ps 1301 14.7 2.779 2.787 6.471 6.480 grid_collocate_task_list 129 9.7 6.385 6.418 6.385 6.418 density_rs2pw 129 9.7 0.005 0.005 6.255 6.285 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.077 6.125 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.217000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2744.000000, yerr=194.491879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 1.261564E+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 44080663. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 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 0.030 0.128 85.116 85.117 qs_energies 1 2.0 0.000 0.001 84.558 84.566 ls_scf 1 3.0 0.000 0.000 83.651 83.659 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.690 72.863 multiply_cannon 111 7.7 0.017 0.021 55.887 57.223 multiply_cannon_loop 111 8.7 0.210 0.223 52.419 53.829 ls_scf_main 1 4.0 0.000 0.000 52.201 52.201 density_matrix_trs4 2 5.0 0.002 0.003 46.732 46.823 ls_scf_init_scf 1 4.0 0.000 0.000 28.387 28.388 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.215 27.263 mp_waitall_1 11031 10.9 22.546 25.322 22.546 25.322 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.110 25.135 multiply_cannon_multrec 2664 9.7 8.134 8.892 15.544 17.352 multiply_cannon_sync_h2d 2664 9.7 13.478 15.396 13.478 15.396 make_m2s 222 7.7 0.008 0.011 13.071 13.675 make_images 222 8.7 0.099 0.109 13.049 13.653 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.695 12.621 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.524 9.541 make_images_data 222 9.7 0.004 0.005 7.645 8.200 dbcsr_mm_accdrv_process 4760 10.4 0.514 0.648 7.028 8.042 hybrid_alltoall_any 227 10.6 0.214 1.833 6.514 7.689 dbcsr_mm_accdrv_process_sort 4760 11.4 6.312 7.218 6.312 7.218 calculate_norms 4752 9.8 5.498 6.080 5.498 6.080 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.068 5.157 mp_sum_l 807 5.4 3.262 4.763 3.262 4.763 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.080 4.206 mp_irecv_dv 6231 10.9 2.062 4.180 2.062 4.180 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.428 3.769 make_images_sizes 222 9.7 0.000 0.000 0.726 3.347 mp_alltoall_i44 222 10.7 0.726 3.346 0.726 3.346 arnoldi_extremal 4 6.8 0.000 0.000 3.236 3.276 arnoldi_normal_ev 4 7.8 0.001 0.004 3.236 3.276 build_subspace 16 8.4 0.009 0.012 3.129 3.132 ls_scf_post 1 4.0 0.000 0.000 3.063 3.071 ls_scf_store_result 1 5.0 0.000 0.000 2.874 2.916 dbcsr_special_finalize 555 9.7 0.005 0.006 2.346 2.745 dbcsr_merge_single_wm 555 10.7 0.462 0.631 2.339 2.737 make_images_pack 222 9.7 2.206 2.626 2.208 2.628 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.328 2.570 dbcsr_sort_data 658 11.4 2.135 2.465 2.135 2.465 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.460 2.068 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.200 2.270 buffer_matrices_ensure_size 222 8.7 1.751 2.099 1.751 2.099 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.779 1.780 rebuild_ks_matrix 3 7.3 0.000 0.000 1.769 1.771 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.769 1.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.117000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 2.098532E+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_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 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 0.060 0.100 91.924 91.926 qs_energies 1 2.0 0.001 0.008 91.252 91.306 ls_scf 1 3.0 0.001 0.005 89.924 89.974 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.763 76.183 multiply_cannon 111 7.7 0.029 0.039 53.358 57.297 ls_scf_main 1 4.0 0.000 0.003 55.438 55.443 multiply_cannon_loop 111 8.7 0.116 0.122 50.055 53.584 density_matrix_trs4 2 5.0 0.002 0.004 49.790 49.987 ls_scf_init_scf 1 4.0 0.001 0.002 30.919 30.927 mp_waitall_1 9105 10.9 21.391 30.475 21.391 30.475 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.626 29.763 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.209 27.225 multiply_cannon_multrec 1332 9.7 13.127 16.695 22.458 27.140 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.731 20.694 make_m2s 222 7.7 0.006 0.007 15.682 16.442 make_images 222 8.7 1.573 1.937 15.652 16.413 dbcsr_mm_accdrv_process 4041 10.4 0.272 0.453 8.928 10.539 dbcsr_mm_accdrv_process_sort 4041 11.4 8.520 10.086 8.520 10.086 make_images_data 222 9.7 0.004 0.004 9.054 10.037 hybrid_alltoall_any 227 10.6 0.521 2.445 8.432 9.608 mp_sum_l 807 5.4 5.428 8.544 5.428 8.544 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.229 7.534 mp_irecv_dv 3311 11.0 3.209 7.480 3.209 7.480 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.226 6.901 calculate_norms 2376 9.8 6.003 6.695 6.003 6.695 multiply_cannon_sync_h2d 1332 9.7 4.827 6.168 4.827 6.168 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.021 5.220 arnoldi_extremal 4 6.8 0.000 0.002 4.796 4.822 arnoldi_normal_ev 4 7.8 0.001 0.008 4.795 4.822 build_subspace 16 8.4 0.014 0.021 4.522 4.529 ls_scf_post 1 4.0 0.002 0.016 3.566 3.615 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.197 3.421 ls_scf_store_result 1 5.0 0.000 0.000 3.243 3.365 dbcsr_matrix_vector_mult_local 304 10.0 2.747 3.232 2.749 3.234 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.527 2.612 mp_allgather_i34 111 8.7 0.996 2.531 0.996 2.531 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.231 2.505 make_images_pack 222 9.7 2.031 2.444 2.033 2.446 dbcsr_sort_data 436 11.2 1.850 2.061 1.850 2.061 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.838 1.848 dbcsr_data_new 4174 10.1 1.609 1.842 1.609 1.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.926000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1685.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 2.698703E+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_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 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 0.031 0.052 95.207 95.208 qs_energies 1 2.0 0.000 0.001 94.641 94.643 ls_scf 1 3.0 0.000 0.002 93.246 93.249 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.938 78.302 ls_scf_main 1 4.0 0.000 0.002 58.331 58.347 multiply_cannon 111 7.7 0.042 0.117 53.515 57.427 multiply_cannon_loop 111 8.7 0.100 0.106 49.923 54.180 density_matrix_trs4 2 5.0 0.002 0.003 52.409 52.575 mp_waitall_1 7281 11.0 24.521 34.611 24.521 34.611 ls_scf_init_scf 1 4.0 0.000 0.001 31.282 31.285 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.127 30.226 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.364 27.377 multiply_cannon_multrec 888 9.7 12.572 14.985 21.279 24.141 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.560 23.446 make_m2s 222 7.7 0.006 0.007 17.292 18.544 make_images 222 8.7 1.974 2.292 17.254 18.502 hybrid_alltoall_any 227 10.6 0.620 2.869 9.458 11.005 make_images_data 222 9.7 0.003 0.004 9.897 10.917 mp_sum_l 807 5.4 5.573 9.724 5.573 9.724 dbcsr_mm_accdrv_process 3754 10.4 0.259 0.723 8.236 9.394 dbcsr_mm_accdrv_process_sort 3754 11.4 7.782 8.979 7.782 8.979 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.266 7.787 multiply_cannon_sync_h2d 888 9.7 6.020 7.398 6.020 7.398 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.683 7.064 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.445 6.988 mp_irecv_dv 2335 11.1 2.430 6.942 2.430 6.942 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.320 5.480 arnoldi_extremal 4 6.8 0.000 0.000 5.218 5.235 arnoldi_normal_ev 4 7.8 0.001 0.005 5.218 5.235 build_subspace 16 8.4 0.014 0.020 4.912 4.918 calculate_norms 1584 9.8 4.315 4.756 4.315 4.756 mp_allgather_i34 111 8.7 1.424 3.974 1.424 3.974 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.501 3.825 ls_scf_post 1 4.0 0.000 0.001 3.632 3.636 dbcsr_matrix_vector_mult_local 304 10.0 3.033 3.610 3.035 3.612 ls_scf_store_result 1 5.0 0.000 0.000 3.349 3.462 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.750 2.827 make_images_sizes 222 9.7 0.000 0.000 1.099 2.751 mp_alltoall_i44 222 10.7 1.099 2.751 1.099 2.751 dbcsr_sort_data 325 11.1 1.855 2.137 1.855 2.137 make_images_pack 222 9.7 1.817 2.125 1.820 2.128 dbcsr_data_release 9322 10.9 1.310 2.005 1.310 2.005 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.208000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2262.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 3.360100E+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_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 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 0.059 0.097 96.460 96.462 qs_energies 1 2.0 0.000 0.001 95.730 95.742 ls_scf 1 3.0 0.001 0.003 94.060 94.073 dbcsr_multiply_generic 111 6.7 0.020 0.031 77.728 78.019 ls_scf_main 1 4.0 0.001 0.003 58.190 58.192 multiply_cannon 111 7.7 0.059 0.139 51.245 56.186 density_matrix_trs4 2 5.0 0.003 0.007 52.177 52.314 multiply_cannon_loop 111 8.7 0.114 0.126 46.108 48.988 ls_scf_init_scf 1 4.0 0.001 0.002 32.630 32.631 ls_scf_init_matrix_S 1 5.0 0.001 0.003 31.454 31.525 mp_waitall_1 6369 11.0 21.898 29.079 21.898 29.079 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.970 28.986 multiply_cannon_multrec 1332 9.7 14.310 17.387 22.273 25.429 make_m2s 222 7.7 0.007 0.008 20.871 22.323 make_images 222 8.7 3.148 3.607 20.820 22.275 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 8.633 16.739 make_images_data 222 9.7 0.004 0.005 11.568 13.206 hybrid_alltoall_any 227 10.6 0.799 3.812 10.885 12.695 dbcsr_mm_accdrv_process 3641 10.4 0.213 0.405 7.591 9.117 dbcsr_mm_accdrv_process_sort 3641 11.4 7.216 8.702 7.216 8.702 mp_sum_l 807 5.4 4.049 7.285 4.049 7.285 multiply_cannon_sync_h2d 1332 9.7 5.468 6.210 5.468 6.210 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.070 6.138 mp_irecv_dv 3229 10.9 2.047 6.057 2.047 6.057 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.064 5.596 arnoldi_extremal 4 6.8 0.000 0.000 5.427 5.442 arnoldi_normal_ev 4 7.8 0.001 0.004 5.427 5.442 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.528 5.207 build_subspace 16 8.4 0.015 0.021 5.077 5.087 mp_allgather_i34 111 8.7 2.264 4.757 2.264 4.757 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.537 4.737 calculate_norms 2376 9.8 4.196 4.520 4.196 4.520 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.681 3.983 dbcsr_matrix_vector_mult_local 304 10.0 3.214 3.709 3.216 3.711 dbcsr_sort_data 658 11.4 3.065 3.313 3.065 3.313 ls_scf_post 1 4.0 0.000 0.001 3.239 3.252 dbcsr_special_finalize 555 9.7 0.006 0.007 2.818 3.125 dbcsr_merge_single_wm 555 10.7 0.537 0.658 2.810 3.116 ls_scf_store_result 1 5.0 0.000 0.000 2.964 3.035 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.899 2.949 dbcsr_data_release 10477 10.7 1.587 2.416 1.587 2.416 dbcsr_finalize 304 7.8 0.050 0.061 1.797 1.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.462000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2706.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 4.629918E+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_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 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 0.042 0.054 99.042 99.042 qs_energies 1 2.0 0.000 0.000 98.241 98.246 ls_scf 1 3.0 0.000 0.000 96.319 96.323 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.020 78.216 ls_scf_main 1 4.0 0.000 0.000 62.030 62.031 multiply_cannon 111 7.7 0.095 0.169 55.404 60.973 density_matrix_trs4 2 5.0 0.002 0.002 55.082 55.196 multiply_cannon_loop 111 8.7 0.069 0.076 51.006 52.642 mp_waitall_1 5436 11.0 26.802 32.475 26.802 32.475 ls_scf_init_scf 1 4.0 0.000 0.000 30.710 30.715 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.507 29.565 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.353 27.362 multiply_cannon_multrec 444 9.7 13.885 16.715 21.009 23.181 make_m2s 222 7.7 0.004 0.005 17.862 20.237 make_images 222 8.7 3.724 4.415 17.800 20.177 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.063 16.608 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.488 14.599 make_images_data 222 9.7 0.003 0.004 10.049 12.398 hybrid_alltoall_any 227 10.6 0.786 3.749 9.893 12.314 dbcsr_mm_accdrv_process 3003 10.4 0.165 0.342 6.837 7.995 multiply_cannon_sync_h2d 444 9.7 6.598 7.696 6.598 7.696 dbcsr_mm_accdrv_process_sort 3003 11.4 6.521 7.644 6.521 7.644 mp_allgather_i34 111 8.7 2.637 7.026 2.637 7.026 arnoldi_extremal 4 6.8 0.000 0.000 5.885 5.896 arnoldi_normal_ev 4 7.8 0.002 0.005 5.885 5.896 build_subspace 16 8.4 0.015 0.020 5.488 5.494 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.573 4.716 mp_sum_l 807 5.4 2.798 4.462 2.798 4.462 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.229 4.441 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.658 4.427 mp_irecv_dv 1241 11.2 1.639 4.403 1.639 4.403 dbcsr_matrix_vector_mult_local 304 10.0 3.754 4.233 3.756 4.235 calculate_norms 792 9.8 3.549 3.656 3.549 3.656 ls_scf_post 1 4.0 0.000 0.000 3.579 3.583 make_images_sizes 222 9.7 0.000 0.000 1.166 3.484 mp_alltoall_i44 222 10.7 1.166 3.484 1.166 3.484 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.355 3.433 ls_scf_store_result 1 5.0 0.000 0.000 3.362 3.393 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.884 3.197 dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.309 dbcsr_merge_all 275 8.9 0.474 0.531 2.050 2.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.042000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3659.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2216e2348d729b940ade5c6e00d35197f22708d2_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 8.728912E+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_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 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 0.080 0.105 108.852 108.852 qs_energies 1 2.0 0.000 0.000 107.428 107.445 ls_scf 1 3.0 0.000 0.000 104.540 104.557 dbcsr_multiply_generic 111 6.7 0.023 0.027 78.370 78.513 ls_scf_main 1 4.0 0.000 0.000 66.675 66.675 density_matrix_trs4 2 5.0 0.002 0.003 57.771 57.833 multiply_cannon 111 7.7 0.212 0.303 50.424 51.986 multiply_cannon_loop 111 8.7 0.067 0.070 46.959 48.145 ls_scf_init_scf 1 4.0 0.000 0.000 34.161 34.161 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.807 32.832 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.980 29.993 mp_waitall_1 4527 11.1 22.928 27.047 22.928 27.047 make_m2s 222 7.7 0.005 0.005 24.095 25.066 make_images 222 8.7 4.593 4.986 23.989 24.957 multiply_cannon_multrec 444 9.7 17.794 18.506 22.448 23.107 hybrid_alltoall_any 227 10.6 1.659 3.610 13.059 15.766 make_images_data 222 9.7 0.003 0.003 13.295 15.736 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.986 11.557 multiply_cannon_sync_h2d 444 9.7 8.818 8.883 8.818 8.883 arnoldi_extremal 4 6.8 0.000 0.000 7.613 7.628 arnoldi_normal_ev 4 7.8 0.003 0.009 7.613 7.628 build_subspace 16 8.4 0.026 0.037 7.032 7.046 dbcsr_matrix_vector_mult 304 9.0 0.009 0.027 5.665 5.784 dbcsr_matrix_vector_mult_local 304 10.0 5.170 5.493 5.172 5.496 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.069 5.333 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.831 4.922 dbcsr_mm_accdrv_process 1814 10.4 0.184 0.324 4.487 4.619 dbcsr_mm_accdrv_process_sort 1814 11.4 4.189 4.330 4.189 4.330 ls_scf_post 1 4.0 0.000 0.000 3.705 3.722 make_images_sizes 222 9.7 0.000 0.000 1.442 3.548 mp_alltoall_i44 222 10.7 1.442 3.548 1.442 3.548 ls_scf_store_result 1 5.0 0.000 0.000 3.456 3.469 mp_allgather_i34 111 8.7 1.112 3.446 1.112 3.446 calculate_norms 792 9.8 3.267 3.331 3.267 3.331 dbcsr_finalize 304 7.8 0.082 0.090 3.108 3.154 dbcsr_data_release 12724 10.6 2.374 3.036 2.374 3.036 dbcsr_merge_all 275 8.9 0.891 0.918 2.869 2.905 dbcsr_complete_redistribute 5 7.6 1.433 1.464 2.785 2.902 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.858 2.858 matrix_ls_to_qs 2 6.0 0.000 0.000 2.443 2.573 dbcsr_sort_data 325 11.1 2.442 2.498 2.442 2.498 mp_sum_l 807 5.4 1.520 2.331 1.520 2.331 dbcsr_new_transposed 4 7.5 0.243 0.249 2.312 2.321 dbcsr_frobenius_norm 74 6.6 2.056 2.132 2.197 2.245 dbcsr_add_d 103 6.2 0.000 0.000 2.164 2.232 dbcsr_add_anytype 103 7.2 0.860 0.891 2.164 2.231 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.207 2.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.852000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6911.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 2216e2348d729b940ade5c6e00d35197f22708d2 Summary: empty Status: OK