=== 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: a35736c8f77efe45ae47b768ebc5db18ab6f4e98 ################# 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 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, 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. # # Last update: 21.06.2023 # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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.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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/01 job id: 47553904 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/02 job id: 47553905 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/03 job id: 47553906 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/04 job id: 47553907 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/05 job id: 47553909 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/06 job id: 47553910 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/07 job id: 47553911 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/08 job id: 47553912 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/09 job id: 47553913 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/10 job id: 47553915 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/11 job id: 47553916 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/12 job id: 47553917 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/13 job id: 47553918 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/14 job id: 47553919 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/15 job id: 47553920 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/16 job id: 47553921 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/17 job id: 47553922 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/18 job id: 47553923 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/19 job id: 47553924 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/20 job id: 47553925 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/21 job id: 47553926 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/22 job id: 47553927 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/23 job id: 47553928 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/24 job id: 47553929 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/25 job id: 47553930 --- 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/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/26 job id: 47553931 --- 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 ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/27 job id: 47553932 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ 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]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.035 133.725 133.727 farming_run 1 2.0 133.184 133.185 133.696 133.698 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.465635E+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 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 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 0.006 0.024 114.652 114.654 qs_energies 1 2.0 0.000 0.000 114.462 114.465 mp2_main 1 3.0 0.000 0.000 112.346 112.348 mp2_gpw_main 1 4.0 0.019 0.025 111.298 111.300 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.040 92.485 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.909 55.355 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.173 41.366 46.570 get_2c_integrals 1 6.0 0.008 0.009 36.451 36.959 integrate_v_rspace 273 8.0 0.437 0.451 24.776 29.824 pw_transfer 6555 10.6 0.379 0.386 27.280 27.966 fft_wrap_pw1pw2 5465 11.4 0.046 0.047 25.956 26.617 grid_integrate_task_list 273 9.0 20.590 26.133 20.590 26.133 fft_wrap_pw1pw2_100 2178 12.4 1.160 1.268 23.478 24.133 rpa_ri_compute_en 1 5.0 0.019 0.023 19.149 19.350 compute_2c_integrals 1 7.0 0.002 0.002 19.264 19.265 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.773 18.991 mp2_eri_2c_integrate_gpw 1 9.0 2.410 2.447 18.770 18.990 cp_fm_cholesky_decompose 12 8.2 17.146 17.635 17.146 17.635 fft3d_s 5443 13.4 16.091 16.624 16.113 16.646 cholesky_decomp 1 7.0 0.000 0.000 16.031 16.521 ao_to_mo_and_store_B_mult_1 272 7.0 10.720 15.310 10.720 15.310 calculate_wavefunction 272 8.0 5.396 5.554 12.515 13.095 rpa_num_int 1 6.0 0.000 0.000 10.665 10.665 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.618 10.643 calc_mat_Q 8 8.0 0.000 0.000 9.462 9.561 contract_S_to_Q 8 9.0 0.000 0.000 8.882 8.982 parallel_gemm_fm 14 9.1 0.000 0.000 8.494 8.582 parallel_gemm_fm_cosma 14 10.1 8.494 8.582 8.494 8.582 calc_potential_gpw 544 9.5 0.005 0.005 8.206 8.557 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.139 8.392 potential_pw2rs 545 10.0 0.108 0.110 7.653 8.299 create_integ_mat 1 6.0 0.022 0.028 7.944 7.945 collocate_single_gaussian 272 10.0 0.039 0.042 7.412 7.702 array2fm 1 7.0 0.000 0.000 6.846 7.370 pw_scatter_s 2720 13.7 4.428 4.685 4.428 4.685 pw_gather_s 2722 13.2 3.870 4.226 3.870 4.226 array2fm_buffer_send 1 8.0 3.036 3.164 3.036 3.164 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.296148, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.040 400.536 400.544 farming_run 1 2.0 399.527 399.536 400.496 400.504 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.224425E+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 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 2370981. 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 0.009 0.029 210.292 210.295 qs_energies 1 2.0 0.001 0.003 209.751 209.759 scf_env_do_scf 1 3.0 0.000 0.000 106.424 106.426 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.534 105.544 rebuild_ks_matrix 4 6.0 0.000 0.000 105.533 105.542 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.065 105.533 105.542 hfx_ks_matrix 4 8.0 0.001 0.001 105.150 105.156 integrate_four_center 4 9.0 0.143 0.455 105.150 105.156 mp2_main 1 3.0 0.002 0.027 103.032 103.039 mp2_gpw_main 1 4.0 0.080 0.424 102.178 102.192 integrate_four_center_main 4 10.0 0.114 0.638 96.627 99.151 integrate_four_center_bin 266 11.0 96.513 99.129 96.513 99.129 init_scf_loop 1 4.0 0.000 0.000 92.087 92.088 mp2_ri_gpw_compute_in 1 5.0 0.066 0.081 74.409 75.500 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.027 55.118 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.166 41.765 46.722 integrate_v_rspace 95 8.0 0.399 0.574 28.144 32.940 pw_transfer 2240 10.6 0.146 0.174 29.904 30.326 ao_to_mo_and_store_B_mult_1 91 7.0 10.588 29.614 10.588 29.614 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.922 29.335 mp2_ri_gpw_compute_en 1 5.0 0.054 0.063 27.179 28.928 grid_integrate_task_list 95 9.0 23.445 28.434 23.445 28.434 fft_wrap_pw1pw2_100 730 12.4 1.272 1.493 26.639 27.043 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.830 1.891 25.084 25.095 get_2c_integrals 1 6.0 0.000 0.000 20.299 20.317 compute_2c_integrals 1 7.0 0.002 0.003 19.282 19.286 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.841 19.162 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.842 18.840 19.161 fft3d_s 1823 13.4 18.414 18.678 18.428 18.691 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.335 14.336 calculate_wavefunction 91 8.0 2.014 2.041 9.737 9.964 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.583 8.851 9.490 potential_pw2rs 186 10.0 0.033 0.035 8.620 9.256 local_gemm 172 8.0 8.292 8.919 8.292 8.919 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.232 8.667 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.516 8.023 8.532 collocate_single_gaussian 91 10.0 0.017 0.035 7.873 8.121 calc_potential_gpw 182 9.5 0.002 0.002 7.905 8.107 mp_sendrecv_dm3 2068 8.0 6.055 6.595 6.055 6.595 mp2_ri_gpw_compute_en_ener 172 7.0 6.335 6.431 6.335 6.431 mp_sync 37 10.5 3.176 5.656 3.176 5.656 pw_gather_s 912 13.2 4.922 5.522 4.922 5.522 pw_scatter_s 910 13.7 3.926 4.256 3.926 4.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.171240, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 452.567040E+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 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 66139. 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 0.010 0.026 53.418 53.418 qs_mol_dyn_low 1 2.0 0.003 0.004 53.205 53.214 qs_forces 11 3.9 0.002 0.003 53.073 53.073 qs_energies 11 4.9 0.002 0.002 51.188 51.204 scf_env_do_scf 11 5.9 0.084 0.335 45.179 45.180 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.735 42.735 qs_scf_new_mos 108 7.5 0.000 0.001 32.546 32.806 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.546 32.805 dbcsr_multiply_generic 2286 12.5 0.096 0.104 32.276 32.707 ot_scf_mini 108 9.5 0.002 0.002 30.887 31.059 multiply_cannon 2286 13.5 0.186 0.197 25.314 26.522 velocity_verlet 10 3.0 0.002 0.005 26.016 26.018 multiply_cannon_loop 2286 14.5 1.470 1.558 24.665 25.901 ot_mini 108 10.5 0.001 0.001 18.351 18.605 qs_ot_get_derivative 108 11.5 0.001 0.001 15.517 15.680 mp_waitall_1 245248 16.5 7.932 13.756 7.932 13.756 multiply_cannon_metrocomm3 54864 15.5 0.069 0.074 5.644 12.206 multiply_cannon_multrec 54864 15.5 4.300 6.714 7.515 10.886 rebuild_ks_matrix 119 8.3 0.000 0.000 8.330 8.471 qs_ks_build_kohn_sham_matrix 119 9.3 0.103 0.383 8.330 8.470 qs_ot_get_p 119 10.4 0.001 0.001 7.944 8.227 multiply_cannon_sync_h2d 54864 15.5 5.964 7.207 5.964 7.207 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.000 7.128 mp_sum_l 7287 12.8 5.009 6.614 5.009 6.614 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.563 6.009 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.271 5.308 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.944 5.043 sum_up_and_integrate 119 10.3 0.012 0.014 4.630 4.915 integrate_v_rspace 119 11.3 0.002 0.003 4.618 4.904 init_scf_run 11 5.9 0.000 0.001 4.720 4.720 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.720 4.720 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.525 4.525 dbcsr_mm_accdrv_process 76910 16.1 1.115 1.809 3.136 4.448 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.308 4.419 calculate_rho_elec 119 8.7 0.012 0.017 4.308 4.418 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.325 4.326 cp_fm_redistribute_end 50 14.0 2.207 4.301 2.216 4.305 cp_fm_diag_elpa_base 50 14.0 2.083 4.188 2.087 4.197 rs_pw_transfer 974 11.9 0.012 0.013 2.969 3.263 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.882 3.127 apply_single 119 13.6 0.000 0.000 2.881 3.127 calculate_dm_sparse 119 9.5 0.000 0.001 2.890 3.046 ot_diis_step 108 11.5 0.006 0.006 2.652 2.653 jit_kernel_multiply 13 15.8 1.963 2.553 1.963 2.553 calculate_first_density_matrix 1 7.0 0.000 0.001 2.528 2.535 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.598 2.509 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.420 2.481 density_rs2pw 119 9.7 0.004 0.005 2.270 2.427 init_scf_loop 11 6.9 0.000 0.000 2.340 2.424 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.274 2.277 potential_pw2rs 119 12.3 0.004 0.004 1.985 2.275 pw_transfer 1439 11.6 0.052 0.056 1.872 2.217 acc_transpose_blocks 54864 15.5 0.227 0.253 1.724 2.202 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.796 2.142 wfi_extrapolate 11 7.9 0.001 0.001 2.117 2.117 grid_integrate_task_list 119 12.3 2.014 2.110 2.014 2.110 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.970 2.021 mp_sum_d 4135 12.0 1.218 1.837 1.218 1.837 mp_waitany 12084 13.8 1.437 1.791 1.437 1.791 fft3d_ps 1201 14.6 0.369 0.477 1.435 1.773 fft_wrap_pw1pw2_140 487 13.2 0.188 0.206 1.409 1.758 make_m2s 4572 13.5 0.053 0.055 1.646 1.691 make_images 4572 14.5 0.132 0.138 1.565 1.610 grid_collocate_task_list 119 9.7 1.357 1.432 1.357 1.432 mp_alltoall_d11v 2130 13.8 1.263 1.427 1.263 1.427 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.397 1.418 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.376 1.399 mp_alltoall_i22 627 13.8 0.945 1.256 0.945 1.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.418000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.325696E+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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 772105. 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 0.014 0.034 42.939 42.942 qs_mol_dyn_low 1 2.0 0.003 0.004 42.722 42.731 qs_forces 11 3.9 0.002 0.003 42.651 42.653 qs_energies 11 4.9 0.002 0.004 40.951 40.954 scf_env_do_scf 11 5.9 0.001 0.001 32.852 32.854 scf_env_do_scf_inner_loop 108 6.5 0.055 0.427 30.381 30.383 dbcsr_multiply_generic 2286 12.5 0.101 0.106 24.814 25.227 multiply_cannon 2286 13.5 0.207 0.215 19.611 21.231 qs_scf_new_mos 108 7.5 0.001 0.001 20.768 21.015 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.768 21.014 multiply_cannon_loop 2286 14.5 0.910 1.025 18.502 20.130 ot_scf_mini 108 9.5 0.002 0.003 19.883 20.057 velocity_verlet 10 3.0 0.002 0.004 18.199 18.201 ot_mini 108 10.5 0.001 0.001 12.432 12.669 mp_waitall_1 200699 16.5 6.097 12.122 6.097 12.122 multiply_cannon_multrec 27432 15.5 2.011 4.431 8.662 12.115 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.760 10.862 qs_ot_get_derivative 108 11.5 0.001 0.001 9.969 10.145 dbcsr_mm_accdrv_process 47894 16.0 4.566 7.837 6.571 9.115 rebuild_ks_matrix 119 8.3 0.000 0.000 7.196 7.329 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.195 7.329 init_scf_run 11 5.9 0.000 0.001 6.808 6.809 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.808 6.809 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.350 6.470 calculate_first_density_matrix 1 7.0 0.001 0.002 5.297 5.298 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.886 4.971 qs_ot_get_p 119 10.4 0.001 0.002 4.535 4.767 jit_kernel_multiply 11 16.1 1.953 4.417 1.953 4.417 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.287 4.404 apply_single 119 13.6 0.000 0.000 3.287 4.404 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.185 4.265 calculate_rho_elec 119 8.7 0.021 0.024 4.184 4.264 mp_sum_l 7287 12.8 2.278 4.262 2.278 4.262 sum_up_and_integrate 119 10.3 0.025 0.028 4.187 4.194 integrate_v_rspace 119 11.3 0.002 0.004 4.162 4.171 calculate_dm_sparse 119 9.5 0.000 0.001 3.975 4.046 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.196 3.202 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.106 3.124 rs_pw_transfer 974 11.9 0.010 0.011 2.613 2.946 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.876 2.878 multiply_cannon_sync_h2d 27432 15.5 2.200 2.840 2.200 2.840 make_m2s 4572 13.5 0.052 0.054 2.478 2.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.598 2.698 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.671 2.671 make_images 4572 14.5 0.200 0.236 2.389 2.612 density_rs2pw 119 9.7 0.004 0.004 2.096 2.510 init_scf_loop 11 6.9 0.001 0.004 2.447 2.447 ot_diis_step 108 11.5 0.010 0.011 2.411 2.412 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.324 2.324 cp_fm_redistribute_end 50 14.0 1.179 2.296 1.183 2.299 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 2.161 2.252 cp_fm_diag_elpa_base 50 14.0 1.082 2.197 1.112 2.236 pw_transfer 1439 11.6 0.065 0.069 1.922 1.954 grid_integrate_task_list 119 12.3 1.843 1.940 1.843 1.940 potential_pw2rs 119 12.3 0.006 0.006 1.899 1.908 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.830 1.865 acc_transpose_blocks 27432 15.5 0.110 0.114 1.220 1.783 mp_alltoall_d11v 2130 13.8 1.559 1.714 1.559 1.714 make_images_data 4572 15.5 0.045 0.051 1.144 1.590 prepare_preconditioner 11 7.9 0.000 0.000 1.539 1.566 make_preconditioner 11 8.9 0.001 0.004 1.539 1.566 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.437 1.495 fft_wrap_pw1pw2_140 487 13.2 0.204 0.214 1.445 1.481 wfi_extrapolate 11 7.9 0.001 0.001 1.452 1.452 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.003 1.447 grid_collocate_task_list 119 9.7 1.271 1.427 1.271 1.427 fft3d_ps 1201 14.6 0.519 0.576 1.380 1.410 mp_allgather_i34 2286 14.5 0.547 1.316 0.547 1.316 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.185 1.234 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.671 1.143 mp_sum_d 4135 12.0 0.587 1.042 0.587 1.042 qs_energies_init_hamiltonians 11 5.9 0.003 0.009 1.021 1.021 mp_waitany 5720 13.7 0.582 0.950 0.582 0.950 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.608 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.904 0.917 rs_scatter_matrices 130 9.7 0.091 0.109 0.797 0.876 jit_kernel_transpose 5 15.5 0.490 0.874 0.490 0.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.942000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.545455, yerr=1.876342 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 524.922880E+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 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 2342224. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 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 0.039 35.410 35.413 qs_mol_dyn_low 1 2.0 0.003 0.003 35.092 35.100 qs_forces 11 3.9 0.003 0.009 35.032 35.033 qs_energies 11 4.9 0.002 0.008 33.447 33.450 scf_env_do_scf 11 5.9 0.001 0.002 26.391 26.393 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.789 23.791 dbcsr_multiply_generic 2286 12.5 0.095 0.097 19.073 19.201 multiply_cannon 2286 13.5 0.196 0.202 15.657 16.580 multiply_cannon_loop 2286 14.5 0.635 0.665 14.848 15.810 velocity_verlet 10 3.0 0.001 0.002 15.490 15.492 qs_scf_new_mos 108 7.5 0.001 0.001 15.417 15.443 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.417 15.442 ot_scf_mini 108 9.5 0.002 0.003 14.686 14.705 multiply_cannon_multrec 18288 15.5 1.982 2.958 9.071 9.689 ot_mini 108 10.5 0.001 0.001 9.126 9.150 dbcsr_mm_accdrv_process 38222 16.0 5.243 7.773 7.003 7.831 qs_ot_get_derivative 108 11.5 0.001 0.001 7.611 7.631 rebuild_ks_matrix 119 8.3 0.000 0.000 6.492 6.513 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.492 6.513 init_scf_run 11 5.9 0.000 0.001 5.834 5.834 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.833 5.834 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.727 5.746 calculate_first_density_matrix 1 7.0 0.005 0.022 4.592 4.594 jit_kernel_multiply 11 15.9 1.710 4.260 1.710 4.260 mp_waitall_1 158411 16.6 2.913 4.171 2.913 4.171 sum_up_and_integrate 119 10.3 0.032 0.032 4.039 4.045 integrate_v_rspace 119 11.3 0.003 0.010 4.007 4.018 calculate_dm_sparse 119 9.5 0.000 0.001 3.846 3.861 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.005 3.664 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.561 3.567 calculate_rho_elec 119 8.7 0.031 0.031 3.560 3.566 qs_ot_get_p 119 10.4 0.001 0.001 3.364 3.392 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.210 3.219 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.654 2.745 rs_pw_transfer 974 11.9 0.009 0.010 2.402 2.682 init_scf_loop 11 6.9 0.001 0.003 2.585 2.586 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.084 2.417 apply_single 119 13.6 0.000 0.000 2.084 2.416 density_rs2pw 119 9.7 0.004 0.004 2.041 2.295 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.284 2.290 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.015 2.015 make_m2s 4572 13.5 0.044 0.045 1.835 1.981 pw_transfer 1439 11.6 0.066 0.070 1.954 1.967 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.955 1.957 make_images 4572 14.5 0.191 0.204 1.751 1.895 grid_integrate_task_list 119 12.3 1.807 1.893 1.807 1.893 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.860 1.878 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.809 1.818 potential_pw2rs 119 12.3 0.007 0.008 1.774 1.781 prepare_preconditioner 11 7.9 0.000 0.000 1.774 1.779 make_preconditioner 11 8.9 0.000 0.001 1.774 1.778 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.758 1.769 cp_fm_diag_elpa_base 50 14.0 1.734 1.748 1.756 1.767 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.627 1.708 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.595 1.604 multiply_cannon_sync_h2d 18288 15.5 1.385 1.559 1.385 1.559 mp_sum_l 7287 12.8 1.201 1.557 1.201 1.557 fft_wrap_pw1pw2_140 487 13.2 0.254 0.260 1.489 1.503 ot_diis_step 108 11.5 0.011 0.011 1.491 1.492 grid_collocate_task_list 119 9.7 1.242 1.389 1.242 1.389 fft3d_ps 1201 14.6 0.528 0.546 1.347 1.365 acc_transpose_blocks 18288 15.5 0.076 0.078 1.297 1.349 wfi_extrapolate 11 7.9 0.001 0.001 1.184 1.184 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.988 0.989 make_images_data 4572 15.5 0.045 0.048 0.829 0.988 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.900 0.922 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.714 0.904 acc_transpose_blocks_kernels 18288 16.5 0.210 0.221 0.846 0.894 rs_pw_transfer_RS2PW_140 130 11.5 0.153 0.165 0.569 0.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.838 0.840 mp_waitany 9880 13.7 0.539 0.825 0.539 0.825 mp_alltoall_d11v 2130 13.8 0.700 0.812 0.700 0.812 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.395 0.812 mp_alltoall_z22v 1201 16.6 0.671 0.750 0.671 0.750 cp_fm_cholesky_invert 11 10.9 0.742 0.746 0.742 0.746 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.637 0.716 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.413000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.909091, yerr=3.260077 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 553.394176E+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 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 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 0.010 0.028 39.142 39.142 qs_mol_dyn_low 1 2.0 0.003 0.004 38.759 38.968 qs_forces 11 3.9 0.002 0.003 38.690 38.691 qs_energies 11 4.9 0.002 0.002 36.959 36.965 scf_env_do_scf 11 5.9 0.000 0.001 28.268 28.269 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.881 24.881 dbcsr_multiply_generic 2286 12.5 0.098 0.102 21.875 22.040 multiply_cannon 2286 13.5 0.226 0.272 18.308 18.843 velocity_verlet 10 3.0 0.001 0.002 17.734 17.736 multiply_cannon_loop 2286 14.5 0.942 0.974 17.373 17.721 qs_scf_new_mos 108 7.5 0.001 0.001 16.424 16.471 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.423 16.471 ot_scf_mini 108 9.5 0.002 0.003 15.484 15.532 multiply_cannon_multrec 27432 15.5 2.381 3.063 9.813 10.182 ot_mini 108 10.5 0.001 0.001 9.388 9.450 dbcsr_mm_accdrv_process 47916 15.9 6.147 8.180 7.341 8.592 qs_ot_get_derivative 108 11.5 0.001 0.001 7.579 7.630 init_scf_run 11 5.9 0.000 0.001 7.363 7.364 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.363 7.363 rebuild_ks_matrix 119 8.3 0.000 0.000 6.583 6.634 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.582 6.633 calculate_first_density_matrix 1 7.0 0.000 0.000 5.992 5.993 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.834 5.877 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.479 5.480 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.316 5.333 acc_transpose_blocks 27432 15.5 0.110 0.113 4.052 4.080 sum_up_and_integrate 119 10.3 0.036 0.039 3.815 3.824 integrate_v_rspace 119 11.3 0.003 0.003 3.779 3.788 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.549 3.581 calculate_rho_elec 119 8.7 0.040 0.046 3.548 3.581 qs_ot_get_p 119 10.4 0.001 0.001 3.495 3.569 acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 3.413 3.437 init_scf_loop 11 6.9 0.000 0.000 3.367 3.368 jit_kernel_transpose 5 15.6 3.144 3.168 3.144 3.168 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.684 3.152 jit_kernel_multiply 8 15.7 1.135 2.654 1.135 2.654 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.112 2.546 apply_single 119 13.6 0.000 0.000 2.112 2.546 prepare_preconditioner 11 7.9 0.000 0.000 2.524 2.533 make_preconditioner 11 8.9 0.000 0.000 2.524 2.533 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.135 2.460 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.229 2.238 make_m2s 4572 13.5 0.053 0.055 2.134 2.235 rs_pw_transfer 974 11.9 0.009 0.010 2.001 2.195 calculate_dm_sparse 119 9.5 0.000 0.000 2.114 2.164 density_rs2pw 119 9.7 0.004 0.004 1.941 2.144 mp_waitall_1 137007 16.6 1.833 2.136 1.833 2.136 make_images 4572 14.5 0.271 0.331 2.028 2.128 pw_transfer 1439 11.6 0.065 0.069 1.994 2.027 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.902 1.939 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.910 1.937 grid_integrate_task_list 119 12.3 1.837 1.919 1.837 1.919 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.913 1.913 ot_diis_step 108 11.5 0.012 0.012 1.770 1.770 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.670 1.678 cp_fm_diag_elpa_base 50 14.0 1.636 1.651 1.668 1.675 fft_wrap_pw1pw2_140 487 13.2 0.289 0.302 1.567 1.607 potential_pw2rs 119 12.3 0.008 0.010 1.564 1.568 mp_sum_l 7287 12.8 1.005 1.545 1.005 1.545 grid_collocate_task_list 119 9.7 1.249 1.367 1.249 1.367 fft3d_ps 1201 14.6 0.555 0.603 1.340 1.364 wfi_extrapolate 11 7.9 0.001 0.001 1.318 1.318 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.294 1.302 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.804 1.214 cp_fm_upper_to_full 72 14.2 0.811 1.154 0.811 1.154 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.103 1.121 multiply_cannon_sync_h2d 27432 15.5 1.004 1.076 1.004 1.076 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.073 1.073 dbcsr_complete_redistribute 329 12.2 0.121 0.146 0.752 1.021 make_images_data 4572 15.5 0.044 0.048 0.823 0.937 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.874 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.707 0.873 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.838 0.844 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.555 0.821 mp_alltoall_d11v 2130 13.8 0.694 0.793 0.694 0.793 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.142000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.272727, yerr=3.743866 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 598.196224E+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 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 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 0.011 0.029 32.473 32.473 qs_mol_dyn_low 1 2.0 0.003 0.004 32.294 32.315 qs_forces 11 3.9 0.002 0.002 32.234 32.235 qs_energies 11 4.9 0.001 0.001 30.517 30.519 scf_env_do_scf 11 5.9 0.000 0.001 21.557 21.557 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.083 19.084 dbcsr_multiply_generic 2286 12.5 0.092 0.096 16.559 16.660 multiply_cannon 2286 13.5 0.230 0.238 14.057 14.496 velocity_verlet 10 3.0 0.002 0.002 14.382 14.385 multiply_cannon_loop 2286 14.5 0.329 0.340 13.165 13.379 qs_scf_new_mos 108 7.5 0.001 0.001 11.076 11.100 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.075 11.100 ot_scf_mini 108 9.5 0.002 0.002 10.407 10.433 multiply_cannon_multrec 9144 15.5 1.957 2.194 7.383 7.655 init_scf_run 11 5.9 0.000 0.001 7.525 7.525 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.525 7.525 calculate_first_density_matrix 1 7.0 0.000 0.000 6.348 6.371 rebuild_ks_matrix 119 8.3 0.000 0.000 5.976 5.999 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.975 5.999 ot_mini 108 10.5 0.001 0.001 5.915 5.947 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.488 5.489 dbcsr_mm_accdrv_process 12550 15.8 3.844 5.355 5.326 5.476 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.333 5.340 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.317 5.338 qs_ot_get_derivative 108 11.5 0.001 0.001 4.628 4.655 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.586 3.743 calculate_rho_elec 119 8.7 0.060 0.061 3.585 3.743 acc_transpose_blocks 9144 15.5 0.038 0.040 3.736 3.742 sum_up_and_integrate 119 10.3 0.038 0.041 3.646 3.655 integrate_v_rspace 119 11.3 0.003 0.003 3.608 3.618 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 3.491 3.494 jit_kernel_transpose 5 15.6 3.375 3.377 3.375 3.377 jit_kernel_multiply 10 15.7 1.444 3.015 1.444 3.015 qs_ot_get_p 119 10.4 0.001 0.001 2.712 2.756 init_scf_loop 11 6.9 0.000 0.000 2.453 2.454 mp_waitall_1 115863 16.7 1.511 2.167 1.511 2.167 pw_transfer 1439 11.6 0.066 0.068 2.041 2.049 calculate_dm_sparse 119 9.5 0.000 0.000 1.988 2.029 density_rs2pw 119 9.7 0.004 0.004 1.850 1.992 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.946 1.955 grid_integrate_task_list 119 12.3 1.851 1.925 1.851 1.925 make_m2s 4572 13.5 0.034 0.035 1.734 1.889 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.819 1.821 rs_pw_transfer 974 11.9 0.008 0.008 1.671 1.798 make_images 4572 14.5 0.267 0.304 1.645 1.797 prepare_preconditioner 11 7.9 0.000 0.000 1.721 1.725 make_preconditioner 11 8.9 0.000 0.000 1.721 1.725 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.607 1.633 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.624 1.624 fft_wrap_pw1pw2_140 487 13.2 0.366 0.374 1.603 1.613 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.503 1.520 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.413 1.440 grid_collocate_task_list 119 9.7 1.296 1.414 1.296 1.414 potential_pw2rs 119 12.3 0.010 0.011 1.373 1.376 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.340 1.348 cp_fm_diag_elpa_base 50 14.0 1.313 1.329 1.338 1.346 fft3d_ps 1201 14.6 0.560 0.571 1.277 1.287 ot_diis_step 108 11.5 0.012 0.013 1.275 1.275 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.224 1.225 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.163 1.186 apply_single 119 13.6 0.000 0.000 1.163 1.186 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.117 1.130 wfi_extrapolate 11 7.9 0.001 0.001 1.101 1.101 mp_alltoall_d11v 2130 13.8 0.808 1.037 0.808 1.037 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.797 1.032 make_images_data 4572 15.5 0.039 0.042 0.809 0.987 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.871 0.919 cp_fm_cholesky_invert 11 10.9 0.867 0.870 0.867 0.870 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.413 0.856 multiply_cannon_sync_h2d 9144 15.5 0.716 0.795 0.716 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.784 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.716 0.724 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.671 0.723 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.307 0.716 mp_allgather_i34 2286 14.5 0.225 0.651 0.225 0.651 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=32.473000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.454545, yerr=4.736006 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 751.992832E+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 63723. MP_Allreduce 10154 429. 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 0.034 0.052 45.126 45.127 qs_mol_dyn_low 1 2.0 0.003 0.004 44.841 44.849 qs_forces 11 3.9 0.002 0.002 44.700 44.702 qs_energies 11 4.9 0.001 0.001 42.700 42.703 scf_env_do_scf 11 5.9 0.001 0.001 33.828 33.828 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.898 25.899 velocity_verlet 10 3.0 0.002 0.002 23.620 23.635 dbcsr_multiply_generic 2286 12.5 0.099 0.101 20.589 20.659 multiply_cannon 2286 13.5 0.301 0.306 16.610 17.405 qs_scf_new_mos 108 7.5 0.001 0.001 16.065 16.165 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.064 16.164 multiply_cannon_loop 2286 14.5 0.343 0.348 15.357 16.132 ot_scf_mini 108 9.5 0.002 0.002 14.976 15.077 multiply_cannon_multrec 9144 15.5 3.445 4.986 11.482 11.719 dbcsr_mm_accdrv_process 12550 15.8 6.025 7.490 7.913 9.191 ot_mini 108 10.5 0.001 0.001 8.936 9.054 init_scf_loop 11 6.9 0.000 0.000 7.903 7.905 rebuild_ks_matrix 119 8.3 0.000 0.000 7.325 7.469 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.324 7.469 qs_ot_get_derivative 108 11.5 0.001 0.001 6.891 6.991 prepare_preconditioner 11 7.9 0.000 0.000 6.934 6.948 make_preconditioner 11 8.9 0.000 0.000 6.934 6.948 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.482 6.825 init_scf_run 11 5.9 0.000 0.001 6.809 6.809 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.809 6.809 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.605 6.735 calculate_first_density_matrix 1 7.0 0.000 0.000 5.345 5.345 cp_fm_upper_to_full 72 14.2 3.206 4.601 3.206 4.601 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.304 4.310 calculate_rho_elec 119 8.7 0.118 0.121 4.303 4.310 sum_up_and_integrate 119 10.3 0.064 0.066 4.028 4.034 calculate_dm_sparse 119 9.5 0.000 0.000 3.997 4.018 integrate_v_rspace 119 11.3 0.003 0.004 3.964 3.971 qs_ot_get_p 119 10.4 0.001 0.001 3.291 3.432 mp_waitall_1 94719 16.7 2.464 3.281 2.464 3.281 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.221 3.221 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.064 3.073 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.793 2.929 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.452 2.884 dbcsr_complete_redistribute 329 12.2 0.292 0.296 2.001 2.868 pw_transfer 1439 11.6 0.069 0.069 2.706 2.711 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.608 2.612 mp_alltoall_i22 627 13.8 1.599 2.584 1.599 2.584 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.532 make_m2s 4572 13.5 0.037 0.038 2.347 2.523 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.211 2.462 apply_single 119 13.6 0.000 0.000 2.211 2.461 make_images 4572 14.5 0.351 0.382 2.226 2.401 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.447 2.285 density_rs2pw 119 9.7 0.004 0.004 2.200 2.224 fft_wrap_pw1pw2_140 487 13.2 0.617 0.623 2.195 2.201 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.337 2.112 jit_kernel_multiply 6 15.5 1.862 2.092 1.862 2.092 grid_integrate_task_list 119 12.3 2.069 2.077 2.069 2.077 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.038 2.038 ot_diis_step 108 11.5 0.014 0.015 2.017 2.017 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.790 1.791 mp_sum_l 7287 12.8 1.088 1.764 1.088 1.764 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.763 1.763 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.710 1.762 fft3d_ps 1201 14.6 0.593 0.604 1.625 1.629 grid_collocate_task_list 119 9.7 1.515 1.530 1.515 1.530 rs_pw_transfer 974 11.9 0.009 0.009 1.504 1.526 cp_fm_cholesky_invert 11 10.9 1.489 1.492 1.489 1.492 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.471 1.471 cp_fm_diag_elpa_base 50 14.0 1.322 1.375 1.469 1.469 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.190 1.455 potential_pw2rs 119 12.3 0.014 0.015 1.413 1.416 wfi_extrapolate 11 7.9 0.001 0.001 1.399 1.400 make_images_data 4572 15.5 0.042 0.045 1.142 1.361 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.152 1.173 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.115 1.129 mp_alltoall_d11v 2130 13.8 1.080 1.091 1.080 1.091 multiply_cannon_sync_h2d 9144 15.5 1.045 1.049 1.045 1.049 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.876 1.033 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.015 acc_transpose_blocks 9144 15.5 0.038 0.039 0.988 0.991 qs_create_task_list 11 7.9 0.000 0.000 0.935 0.948 generate_qs_task_list 11 8.9 0.369 0.388 0.935 0.947 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.931 0.944 mp_alltoall_z22v 1201 16.6 0.896 0.915 0.896 0.915 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=45.127000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=708.545455, yerr=11.641334 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 503.099392E+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 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1738453. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 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 0.018 0.065 84.632 84.633 qs_mol_dyn_low 1 2.0 0.003 0.004 84.278 84.290 qs_forces 11 3.9 0.006 0.031 83.923 83.940 qs_energies 11 4.9 0.001 0.003 81.031 81.046 scf_env_do_scf 11 5.9 0.000 0.001 69.600 69.602 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.741 63.742 dbcsr_multiply_generic 2055 12.4 0.106 0.109 52.672 53.032 qs_scf_new_mos 99 7.5 0.000 0.001 46.261 46.409 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.260 46.409 multiply_cannon 2055 13.4 0.182 0.188 44.355 45.405 multiply_cannon_loop 2055 14.4 1.519 1.551 43.351 44.498 ot_scf_mini 99 9.5 0.002 0.003 43.952 44.054 velocity_verlet 10 3.0 0.001 0.002 42.884 42.887 ot_mini 99 10.5 0.001 0.002 25.963 26.073 multiply_cannon_multrec 49320 15.4 12.528 13.237 19.761 20.440 qs_ot_get_derivative 99 11.5 0.001 0.003 19.225 19.333 rebuild_ks_matrix 110 8.3 0.000 0.000 14.642 14.832 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.015 14.642 14.831 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.823 12.993 mp_waitall_1 220248 16.4 10.343 11.069 10.343 11.069 multiply_cannon_sync_h2d 49320 15.4 10.384 10.943 10.384 10.943 qs_ot_get_p 110 10.4 0.001 0.001 9.635 9.784 init_scf_run 11 5.9 0.000 0.001 9.356 9.356 scf_env_initial_rho_setup 11 6.9 0.000 0.002 9.356 9.356 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.303 7.873 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.255 7.761 apply_single 110 13.6 0.000 0.001 7.255 7.761 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 6.214 7.517 dbcsr_mm_accdrv_process 87628 16.1 1.904 1.974 7.106 7.419 sum_up_and_integrate 110 10.3 0.037 0.044 7.138 7.153 integrate_v_rspace 110 11.3 0.003 0.004 7.102 7.125 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.711 6.851 calculate_rho_elec 110 8.6 0.021 0.026 6.710 6.850 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.585 6.602 ot_diis_step 99 11.5 0.006 0.007 6.586 6.586 init_scf_loop 11 6.9 0.000 0.000 5.831 5.832 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.797 5.797 calculate_dm_sparse 110 9.5 0.001 0.001 5.530 5.620 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.324 5.379 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.220 5.244 cp_fm_diag_elpa_base 48 14.0 5.207 5.231 5.218 5.242 calculate_first_density_matrix 1 7.0 0.007 0.052 5.194 5.208 jit_kernel_multiply 13 15.9 4.929 4.985 4.929 4.985 mp_sum_l 6594 12.7 4.007 4.916 4.007 4.916 rs_pw_transfer 902 11.9 0.012 0.013 3.743 4.292 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.244 4.248 wfi_extrapolate 11 7.9 0.001 0.003 4.050 4.050 make_m2s 4110 13.4 0.060 0.065 3.889 4.019 make_images 4110 14.4 0.177 0.193 3.794 3.926 density_rs2pw 110 9.6 0.004 0.005 3.446 3.919 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.795 3.846 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.502 3.536 prepare_preconditioner 11 7.9 0.000 0.000 3.389 3.410 make_preconditioner 11 8.9 0.000 0.000 3.389 3.410 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.254 3.399 grid_integrate_task_list 110 12.3 3.243 3.391 3.243 3.391 pw_transfer 1331 11.6 0.055 0.066 3.161 3.243 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.180 3.226 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.072 3.155 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.047 3.093 fft_wrap_pw1pw2_140 451 13.1 0.458 0.502 2.613 2.708 mp_alltoall_d11v 2046 13.8 2.056 2.683 2.056 2.683 potential_pw2rs 110 12.3 0.006 0.007 2.647 2.670 mp_waitany 14300 13.8 1.829 2.424 1.829 2.424 grid_collocate_task_list 110 9.6 2.157 2.395 2.157 2.395 fft3d_ps 1111 14.6 0.783 0.873 2.258 2.310 acc_transpose_blocks 49320 15.4 0.209 0.217 2.082 2.145 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.950 1.978 make_images_data 4110 15.4 0.042 0.046 1.792 1.921 cp_fm_cholesky_invert 11 10.9 1.858 1.862 1.858 1.862 mp_sum_d 3889 11.9 1.271 1.823 1.271 1.823 hybrid_alltoall_any 4261 16.3 0.083 0.481 1.545 1.806 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.633000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.090909, yerr=2.906249 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 588.967936E+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 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3361969. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 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 0.020 0.068 71.962 71.964 qs_mol_dyn_low 1 2.0 0.004 0.008 70.947 70.957 qs_forces 11 3.9 0.003 0.003 70.863 70.866 qs_energies 11 4.9 0.001 0.002 67.490 67.495 scf_env_do_scf 11 5.9 0.000 0.001 56.606 56.609 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.031 49.032 dbcsr_multiply_generic 2055 12.4 0.115 0.120 39.840 40.039 velocity_verlet 10 3.0 0.001 0.002 36.151 36.153 multiply_cannon 2055 13.4 0.220 0.244 33.306 34.563 multiply_cannon_loop 2055 14.4 0.919 0.940 32.024 32.899 qs_scf_new_mos 99 7.5 0.001 0.001 32.662 32.835 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.662 32.835 ot_scf_mini 99 9.5 0.003 0.003 31.014 31.179 ot_mini 99 10.5 0.001 0.001 18.035 18.212 multiply_cannon_multrec 24660 15.4 7.653 10.094 14.876 17.085 rebuild_ks_matrix 110 8.3 0.000 0.000 13.864 14.028 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.864 14.027 qs_ot_get_derivative 99 11.5 0.001 0.001 12.257 12.420 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.182 12.329 mp_waitall_1 176588 16.5 7.508 10.116 7.508 10.116 multiply_cannon_sync_h2d 24660 15.4 7.048 8.502 7.048 8.502 init_scf_run 11 5.9 0.000 0.001 8.461 8.462 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.461 8.461 multiply_cannon_metrocomm3 24660 15.4 0.067 0.073 5.101 7.870 init_scf_loop 11 6.9 0.000 0.000 7.539 7.540 dbcsr_mm_accdrv_process 52282 16.1 5.243 6.693 7.059 7.353 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.482 7.246 apply_single 110 13.6 0.000 0.001 6.482 7.246 sum_up_and_integrate 110 10.3 0.052 0.059 6.668 6.683 integrate_v_rspace 110 11.3 0.003 0.003 6.616 6.632 qs_ot_get_p 110 10.4 0.001 0.001 6.359 6.534 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.201 6.211 calculate_rho_elec 110 8.6 0.040 0.048 6.201 6.210 ot_diis_step 99 11.5 0.010 0.010 5.732 5.732 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 5.613 5.615 prepare_preconditioner 11 7.9 0.000 0.000 5.493 5.525 make_preconditioner 11 8.9 0.000 0.000 5.493 5.524 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.271 5.331 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.631 5.329 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.074 5.237 calculate_first_density_matrix 1 7.0 0.000 0.001 4.829 4.831 make_m2s 4110 13.4 0.057 0.059 4.118 4.612 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.497 4.516 make_images 4110 14.4 0.402 0.447 4.010 4.499 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.070 4.070 density_rs2pw 110 9.6 0.004 0.005 3.272 3.858 pw_transfer 1331 11.6 0.067 0.072 3.646 3.778 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.538 3.674 rs_pw_transfer 902 11.9 0.012 0.014 2.993 3.595 wfi_extrapolate 11 7.9 0.001 0.001 3.534 3.534 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.513 3.526 cp_fm_diag_elpa_base 48 14.0 3.465 3.482 3.510 3.522 grid_integrate_task_list 110 12.3 3.163 3.373 3.163 3.373 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.145 3.233 fft_wrap_pw1pw2_140 451 13.1 0.524 0.538 3.024 3.161 jit_kernel_multiply 11 16.2 1.467 3.115 1.467 3.115 calculate_dm_sparse 110 9.5 0.001 0.001 2.944 2.976 acc_transpose_blocks 24660 15.4 0.111 0.114 2.842 2.859 make_images_data 4110 15.4 0.046 0.050 2.314 2.819 hybrid_alltoall_any 4261 16.3 0.103 0.445 2.060 2.808 fft3d_ps 1111 14.6 1.104 1.337 2.507 2.659 cp_fm_cholesky_invert 11 10.9 2.540 2.546 2.540 2.546 mp_sum_l 6594 12.7 1.810 2.533 1.810 2.533 grid_collocate_task_list 110 9.6 2.101 2.532 2.101 2.532 potential_pw2rs 110 12.3 0.008 0.009 2.431 2.441 acc_transpose_blocks_kernels 24660 16.4 0.308 0.319 2.210 2.219 mp_alltoall_d11v 2046 13.8 1.757 2.040 1.757 2.040 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.938 1.960 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.920 1.922 jit_kernel_transpose 5 15.6 1.902 1.909 1.902 1.909 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.837 1.853 mp_waitany 10164 13.8 1.271 1.813 1.271 1.813 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.791 1.645 mp_allgather_i34 2055 14.4 0.610 1.624 0.610 1.624 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.218 1.017 1.612 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.528 1.538 mp_irecv_dv 57340 16.2 0.662 1.528 0.662 1.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.386 1.490 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.964000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.818182, yerr=7.233988 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 660.054016E+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 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 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 0.028 0.096 62.924 62.925 qs_mol_dyn_low 1 2.0 0.003 0.004 62.450 62.460 qs_forces 11 3.9 0.004 0.013 62.081 62.082 qs_energies 11 4.9 0.002 0.005 58.848 58.852 scf_env_do_scf 11 5.9 0.001 0.002 48.203 48.204 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.740 39.740 velocity_verlet 10 3.0 0.001 0.002 32.731 32.742 dbcsr_multiply_generic 2055 12.4 0.107 0.112 30.728 31.004 multiply_cannon 2055 13.4 0.212 0.229 24.542 25.879 qs_scf_new_mos 99 7.5 0.001 0.001 24.615 24.719 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.614 24.718 multiply_cannon_loop 2055 14.4 0.615 0.627 23.372 24.376 ot_scf_mini 99 9.5 0.002 0.003 23.406 23.529 ot_mini 99 10.5 0.001 0.001 13.354 13.475 multiply_cannon_multrec 16440 15.4 3.914 4.997 12.202 13.258 rebuild_ks_matrix 110 8.3 0.000 0.000 12.481 12.629 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.481 12.629 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.974 11.106 mp_waitall_1 139946 16.5 6.834 10.100 6.834 10.100 qs_ot_get_derivative 99 11.5 0.001 0.001 8.950 9.074 init_scf_loop 11 6.9 0.001 0.003 8.431 8.431 dbcsr_mm_accdrv_process 34862 16.1 7.181 7.786 8.140 8.249 init_scf_run 11 5.9 0.000 0.001 8.092 8.092 scf_env_initial_rho_setup 11 6.9 0.000 0.002 8.091 8.092 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.240 7.328 sum_up_and_integrate 110 10.3 0.061 0.062 6.621 6.634 prepare_preconditioner 11 7.9 0.000 0.000 6.609 6.625 make_preconditioner 11 8.9 0.000 0.001 6.609 6.625 integrate_v_rspace 110 11.3 0.003 0.004 6.560 6.573 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.945 6.296 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.057 6.066 calculate_rho_elec 110 8.6 0.059 0.060 6.056 6.065 qs_ot_get_p 110 10.4 0.001 0.001 5.248 5.394 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.928 5.383 apply_single 110 13.6 0.000 0.000 4.927 5.382 calculate_first_density_matrix 1 7.0 0.001 0.004 5.000 5.002 calculate_dm_sparse 110 9.5 0.001 0.001 4.456 4.489 make_m2s 4110 13.4 0.049 0.051 4.110 4.474 ot_diis_step 99 11.5 0.011 0.011 4.376 4.376 make_images 4110 14.4 0.394 0.515 3.995 4.360 density_rs2pw 110 9.6 0.004 0.005 3.118 4.300 multiply_cannon_sync_h2d 16440 15.4 3.696 4.202 3.696 4.202 rs_pw_transfer 902 11.9 0.011 0.012 2.725 3.897 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.047 3.686 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.673 3.679 pw_transfer 1331 11.6 0.066 0.074 3.664 3.671 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.557 3.566 jit_kernel_multiply 8 17.1 0.574 3.454 0.574 3.454 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.429 3.442 grid_integrate_task_list 110 12.3 3.185 3.435 3.185 3.435 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.362 3.363 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.337 3.338 fft_wrap_pw1pw2_140 451 13.1 0.642 0.653 3.082 3.092 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.023 3.075 wfi_extrapolate 11 7.9 0.001 0.001 2.992 2.992 make_images_data 4110 15.4 0.043 0.048 2.371 2.840 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.811 2.819 cp_fm_diag_elpa_base 48 14.0 2.743 2.773 2.809 2.817 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.089 2.764 cp_fm_cholesky_invert 11 10.9 2.616 2.623 2.616 2.623 grid_collocate_task_list 110 9.6 2.125 2.522 2.125 2.522 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.884 2.454 mp_waitany 17072 13.8 1.225 2.447 1.225 2.447 fft3d_ps 1111 14.6 1.091 1.100 2.373 2.387 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.297 2.356 mp_irecv_dv 48980 15.7 0.814 2.326 0.814 2.326 potential_pw2rs 110 12.3 0.011 0.011 2.280 2.287 mp_alltoall_d11v 2046 13.8 1.759 2.171 1.759 2.171 mp_sum_l 6594 12.7 1.522 2.143 1.522 2.143 rs_pw_transfer_RS2PW_140 121 11.5 0.180 0.189 0.955 2.126 qs_energies_init_hamiltonians 11 5.9 0.028 0.038 2.118 2.119 dbcsr_complete_redistribute 325 12.2 0.332 0.352 1.401 1.842 cp_fm_upper_to_full 70 14.2 1.372 1.750 1.372 1.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.702 1.718 cp_fm_cholesky_decompose 22 10.9 1.554 1.573 1.554 1.573 mp_allgather_i34 2055 14.4 0.491 1.501 0.491 1.501 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.367 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.960 1.402 rs_gather_matrices 110 12.3 0.233 0.261 1.015 1.397 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.261 1.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.925000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.090909, yerr=8.050461 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 731.742208E+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 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 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 0.011 0.029 65.170 65.170 qs_mol_dyn_low 1 2.0 0.003 0.004 64.919 64.954 qs_forces 11 3.9 0.003 0.003 64.848 64.850 qs_energies 11 4.9 0.001 0.001 61.386 61.390 scf_env_do_scf 11 5.9 0.000 0.001 53.127 53.130 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.464 41.465 velocity_verlet 10 3.0 0.007 0.010 36.944 36.946 dbcsr_multiply_generic 2055 12.4 0.113 0.118 29.429 29.628 qs_scf_new_mos 99 7.5 0.001 0.001 26.369 26.475 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.368 26.475 ot_scf_mini 99 9.5 0.002 0.003 24.751 24.852 multiply_cannon 2055 13.4 0.245 0.266 22.536 23.826 multiply_cannon_loop 2055 14.4 0.886 0.908 21.116 21.654 ot_mini 99 10.5 0.001 0.001 14.091 14.212 multiply_cannon_multrec 24660 15.4 4.250 6.747 12.662 13.836 rebuild_ks_matrix 110 8.3 0.000 0.000 12.252 12.372 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.252 12.371 init_scf_loop 11 6.9 0.000 0.000 11.623 11.624 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.793 10.901 qs_ot_get_derivative 99 11.5 0.001 0.001 9.958 10.061 prepare_preconditioner 11 7.9 0.000 0.000 9.883 9.898 make_preconditioner 11 8.9 0.000 0.000 9.883 9.897 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.097 9.576 dbcsr_mm_accdrv_process 52304 16.0 7.070 8.591 8.264 9.196 sum_up_and_integrate 110 10.3 0.068 0.070 6.526 6.540 integrate_v_rspace 110 11.3 0.003 0.003 6.459 6.474 mp_waitall_1 121746 16.5 4.347 6.202 4.347 6.202 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.148 6.159 calculate_rho_elec 110 8.6 0.078 0.082 6.148 6.158 qs_ot_get_p 110 10.4 0.001 0.001 5.655 5.791 make_m2s 4110 13.4 0.059 0.062 5.346 5.716 make_images 4110 14.4 0.576 0.701 5.207 5.574 init_scf_run 11 5.9 0.000 0.001 5.529 5.530 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.529 5.530 cp_fm_upper_to_full 70 14.2 3.354 4.877 3.354 4.877 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.013 4.126 apply_single 110 13.6 0.000 0.000 4.013 4.126 ot_diis_step 99 11.5 0.011 0.011 4.098 4.098 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.923 3.940 dbcsr_complete_redistribute 325 12.2 0.417 0.460 2.622 3.772 pw_transfer 1331 11.6 0.066 0.075 3.739 3.771 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.633 3.669 density_rs2pw 110 9.6 0.004 0.004 3.043 3.567 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.446 3.447 grid_integrate_task_list 110 12.3 3.265 3.444 3.265 3.444 multiply_cannon_sync_h2d 24660 15.4 3.168 3.377 3.168 3.377 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.528 3.370 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.226 3.273 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.115 3.246 fft_wrap_pw1pw2_140 451 13.1 0.671 0.693 3.126 3.164 hybrid_alltoall_any 4261 16.3 0.121 0.463 2.263 3.115 make_images_data 4110 15.4 0.045 0.050 2.710 3.090 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.987 3.044 wfi_extrapolate 11 7.9 0.001 0.001 2.985 2.985 calculate_dm_sparse 110 9.5 0.001 0.001 2.900 2.924 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.909 2.921 cp_fm_diag_elpa_base 48 14.0 2.760 2.819 2.907 2.920 rs_pw_transfer 902 11.9 0.010 0.011 2.383 2.907 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.777 2.892 mp_alltoall_i22 605 13.7 1.650 2.817 1.650 2.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.803 2.804 cp_fm_cholesky_invert 11 10.9 2.702 2.710 2.702 2.710 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.454 2.494 grid_collocate_task_list 110 9.6 2.221 2.489 2.221 2.489 calculate_first_density_matrix 1 7.0 0.000 0.000 2.446 2.448 fft3d_ps 1111 14.6 1.084 1.113 2.390 2.407 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.239 2.240 potential_pw2rs 110 12.3 0.013 0.013 2.155 2.161 mp_alltoall_d11v 2046 13.8 1.718 1.999 1.718 1.999 jit_kernel_multiply 10 15.9 0.863 1.815 0.863 1.815 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.729 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.681 1.724 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.700 1.711 cp_fm_cholesky_decompose 22 10.9 1.658 1.707 1.658 1.707 mp_waitany 13376 13.8 1.049 1.536 1.049 1.536 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.535 acc_transpose_blocks 24660 15.4 0.104 0.105 1.510 1.531 mp_allgather_i34 2055 14.4 0.518 1.528 0.518 1.528 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.860 1.511 mp_sum_l 6594 12.7 0.858 1.455 0.858 1.455 mp_irecv_dv 62702 16.1 0.758 1.431 0.758 1.431 rs_pw_transfer_RS2PW_140 121 11.5 0.171 0.179 0.811 1.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.170000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.454545, yerr=9.119047 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 836.235264E+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 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 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 0.012 0.026 59.213 59.214 qs_mol_dyn_low 1 2.0 0.003 0.003 58.979 58.989 qs_forces 11 3.9 0.004 0.004 58.873 58.875 qs_energies 11 4.9 0.001 0.002 55.143 55.149 scf_env_do_scf 11 5.9 0.000 0.001 43.110 43.111 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.386 35.387 velocity_verlet 10 3.0 0.002 0.003 31.298 31.304 dbcsr_multiply_generic 2055 12.4 0.103 0.109 26.494 26.657 multiply_cannon 2055 13.4 0.246 0.257 21.066 22.306 qs_scf_new_mos 99 7.5 0.001 0.001 20.235 20.302 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.235 20.301 multiply_cannon_loop 2055 14.4 0.321 0.333 19.721 19.976 ot_scf_mini 99 9.5 0.002 0.002 18.999 19.063 rebuild_ks_matrix 110 8.3 0.000 0.000 11.969 12.017 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.968 12.017 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.597 10.640 ot_mini 99 10.5 0.001 0.001 10.342 10.403 multiply_cannon_multrec 8220 15.4 3.245 4.597 8.647 9.867 init_scf_run 11 5.9 0.000 0.001 8.893 8.894 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.893 8.894 mp_waitall_1 103326 16.6 5.989 7.697 5.989 7.697 init_scf_loop 11 6.9 0.000 0.000 7.676 7.677 sum_up_and_integrate 110 10.3 0.079 0.080 6.555 6.569 qs_ot_get_derivative 99 11.5 0.001 0.001 6.483 6.550 integrate_v_rspace 110 11.3 0.003 0.003 6.475 6.490 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.374 6.389 calculate_rho_elec 110 8.6 0.114 0.115 6.374 6.389 dbcsr_mm_accdrv_process 17442 15.9 3.062 5.416 5.271 6.256 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 6.254 6.256 calculate_first_density_matrix 1 7.0 0.000 0.000 6.029 6.029 prepare_preconditioner 11 7.9 0.000 0.000 6.015 6.025 make_preconditioner 11 8.9 0.000 0.000 6.015 6.024 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.896 5.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.602 5.673 qs_ot_get_p 110 10.4 0.001 0.001 4.734 4.803 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.114 4.550 make_m2s 4110 13.4 0.039 0.040 4.183 4.444 make_images 4110 14.4 0.637 0.690 4.053 4.312 pw_transfer 1331 11.6 0.066 0.071 3.959 3.965 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.851 3.862 ot_diis_step 99 11.5 0.012 0.012 3.838 3.838 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.750 3.809 apply_single 110 13.6 0.000 0.000 3.750 3.809 grid_integrate_task_list 110 12.3 3.353 3.560 3.353 3.560 acc_transpose_blocks 8220 15.4 0.035 0.036 3.495 3.512 density_rs2pw 110 9.6 0.004 0.004 3.047 3.418 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.405 3.408 fft_wrap_pw1pw2_140 451 13.1 0.837 0.847 3.322 3.337 acc_transpose_blocks_kernels 8220 16.4 0.109 0.113 3.259 3.268 jit_kernel_transpose 5 15.6 3.150 3.157 3.150 3.157 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.102 3.103 multiply_cannon_sync_h2d 8220 15.4 2.887 3.083 2.887 3.083 cp_fm_cholesky_invert 11 10.9 2.917 2.921 2.917 2.921 jit_kernel_multiply 10 15.8 1.899 2.915 1.899 2.915 make_images_data 4110 15.4 0.038 0.044 2.380 2.792 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.406 2.783 wfi_extrapolate 11 7.9 0.001 0.001 2.762 2.762 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.680 2.681 rs_pw_transfer 902 11.9 0.010 0.010 2.185 2.593 grid_collocate_task_list 110 9.6 2.315 2.573 2.315 2.573 calculate_dm_sparse 110 9.5 0.001 0.001 2.509 2.555 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.519 2.527 cp_fm_diag_elpa_base 48 14.0 2.463 2.485 2.518 2.525 fft3d_ps 1111 14.6 1.135 1.156 2.392 2.407 potential_pw2rs 110 12.3 0.016 0.016 2.073 2.077 mp_alltoall_d11v 2046 13.8 1.780 2.065 1.780 2.065 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.782 1.996 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.883 1.910 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.777 1.814 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.701 1.707 cp_fm_cholesky_decompose 22 10.9 1.651 1.666 1.651 1.666 mp_allgather_i34 2055 14.4 0.530 1.628 0.530 1.628 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.502 1.623 dbcsr_complete_redistribute 325 12.2 0.562 0.589 1.429 1.526 mp_waitany 9240 13.8 1.067 1.507 1.067 1.507 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.476 1.487 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.481 1.366 qs_create_task_list 11 7.9 0.000 0.001 1.215 1.321 generate_qs_task_list 11 8.9 0.376 0.443 1.215 1.321 mp_irecv_dv 24056 15.7 0.457 1.320 0.457 1.320 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.209 1.257 rs_gather_matrices 110 12.3 0.324 0.371 0.959 1.234 rs_pw_transfer_RS2PW_140 121 11.5 0.164 0.167 0.803 1.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=59.214000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.545455, yerr=10.798684 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 1.359057E+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 67098. MP_Allreduce 9752 812. 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 0.016 0.039 89.043 89.044 qs_mol_dyn_low 1 2.0 0.003 0.004 88.699 88.721 qs_forces 11 3.9 0.003 0.003 88.627 88.628 qs_energies 11 4.9 0.002 0.002 84.420 84.421 scf_env_do_scf 11 5.9 0.000 0.001 72.360 72.361 velocity_verlet 10 3.0 0.002 0.002 55.663 55.670 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.147 44.148 dbcsr_multiply_generic 2055 12.4 0.118 0.123 30.122 30.206 init_scf_loop 11 6.9 0.000 0.000 28.141 28.142 prepare_preconditioner 11 7.9 0.000 0.000 26.115 26.122 make_preconditioner 11 8.9 0.000 0.000 26.115 26.122 qs_scf_new_mos 99 7.5 0.001 0.001 25.851 25.890 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.850 25.890 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.465 25.594 ot_scf_mini 99 9.5 0.002 0.002 24.095 24.117 multiply_cannon 2055 13.4 0.341 0.364 23.139 23.961 multiply_cannon_loop 2055 14.4 0.340 0.345 21.355 21.683 cp_fm_upper_to_full 70 14.2 12.684 18.059 12.684 18.059 rebuild_ks_matrix 110 8.3 0.000 0.000 14.132 14.159 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.132 14.158 ot_mini 99 10.5 0.001 0.001 13.370 13.394 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.778 12.801 multiply_cannon_multrec 8220 15.4 4.375 4.560 10.397 10.549 dbcsr_complete_redistribute 325 12.2 1.027 1.063 7.222 10.496 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.200 9.483 qs_ot_get_derivative 99 11.5 0.001 0.001 8.880 8.902 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.635 8.892 mp_alltoall_i22 605 13.7 5.248 8.519 5.248 8.519 mp_waitall_1 84994 16.7 7.382 8.168 7.382 8.168 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.779 7.815 calculate_rho_elec 110 8.6 0.224 0.224 7.778 7.814 init_scf_run 11 5.9 0.000 0.001 7.783 7.783 scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.783 7.783 sum_up_and_integrate 110 10.3 0.150 0.152 7.362 7.376 integrate_v_rspace 110 11.3 0.004 0.004 7.212 7.225 dbcsr_mm_accdrv_process 11614 15.7 3.208 3.631 5.879 6.153 make_m2s 4110 13.4 0.042 0.043 5.299 5.790 qs_ot_get_p 110 10.4 0.001 0.001 5.586 5.608 make_images 4110 14.4 0.881 0.932 5.111 5.602 cp_fm_cholesky_invert 11 10.9 5.279 5.284 5.279 5.284 pw_transfer 1331 11.6 0.075 0.076 5.086 5.096 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.610 5.076 apply_single 110 13.6 0.000 0.000 4.610 5.076 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.969 4.979 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.582 4.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.550 4.552 ot_diis_step 99 11.5 0.015 0.015 4.473 4.473 fft_wrap_pw1pw2_140 451 13.1 1.337 1.344 4.331 4.339 calculate_first_density_matrix 1 7.0 0.000 0.000 4.316 4.316 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.076 4.082 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.045 4.055 multiply_cannon_sync_h2d 8220 15.4 3.949 3.954 3.949 3.954 density_rs2pw 110 9.6 0.004 0.004 3.787 3.827 grid_integrate_task_list 110 12.3 3.668 3.724 3.668 3.724 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.671 3.672 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.635 3.635 hybrid_alltoall_any 4261 16.3 0.257 0.555 2.881 3.629 make_images_data 4110 15.4 0.041 0.044 2.878 3.520 wfi_extrapolate 11 7.9 0.001 0.001 3.344 3.344 calculate_dm_sparse 110 9.5 0.001 0.001 3.313 3.333 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.833 3.284 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.044 3.045 cp_fm_diag_elpa_base 48 14.0 2.497 2.686 3.042 3.043 fft3d_ps 1111 14.6 1.304 1.316 2.897 2.909 grid_collocate_task_list 110 9.6 2.663 2.678 2.663 2.678 jit_kernel_multiply 10 15.4 2.468 2.583 2.468 2.583 potential_pw2rs 110 12.3 0.021 0.022 2.463 2.465 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.375 2.388 rs_pw_transfer 902 11.9 0.010 0.011 2.346 2.372 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.181 2.234 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.171 mp_alltoall_d11v 2046 13.8 1.935 2.038 1.935 2.038 cp_fm_cholesky_decompose 22 10.9 1.994 2.010 1.994 2.010 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.960 1.963 qs_create_task_list 11 7.9 0.001 0.001 1.889 1.938 generate_qs_task_list 11 8.9 0.733 0.786 1.888 1.938 acc_transpose_blocks 8220 15.4 0.035 0.035 1.902 1.920 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.852 1.868 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.744 1.788 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.044000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1208.727273, yerr=65.713000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 632.295424E+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 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2715091. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 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 0.017 0.057 207.228 207.237 qs_mol_dyn_low 1 2.0 0.005 0.015 206.727 206.739 qs_forces 11 3.9 0.006 0.013 206.608 206.616 qs_energies 11 4.9 0.005 0.032 200.948 200.963 scf_env_do_scf 11 5.9 0.001 0.001 184.095 184.106 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 163.635 163.642 dbcsr_multiply_generic 2507 12.6 0.176 0.179 124.261 125.004 qs_scf_new_mos 117 7.6 0.001 0.001 123.521 123.767 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.521 123.767 velocity_verlet 10 3.0 0.002 0.012 123.282 123.289 ot_scf_mini 117 9.6 0.003 0.004 116.920 117.115 multiply_cannon 2507 13.6 0.238 0.246 101.208 102.618 multiply_cannon_loop 2507 14.6 2.080 2.122 99.084 100.362 ot_mini 117 10.6 0.001 0.003 65.312 65.515 multiply_cannon_multrec 60168 15.6 33.474 35.216 41.644 43.385 qs_ot_get_derivative 117 11.6 0.001 0.002 40.357 40.556 rebuild_ks_matrix 128 8.3 0.001 0.001 33.728 33.948 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.048 33.727 33.947 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.230 30.399 mp_waitall_1 267128 16.5 27.895 30.210 27.895 30.210 qs_ot_get_p 128 10.4 0.001 0.002 29.757 29.961 multiply_cannon_sync_h2d 60168 15.6 27.730 29.519 27.730 29.519 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.408 25.061 apply_single 128 13.6 0.001 0.001 24.407 25.060 ot_diis_step 117 11.6 0.015 0.068 24.746 24.748 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.189 23.251 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.619 20.621 init_scf_loop 11 6.9 0.000 0.001 20.384 20.385 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.117 19.254 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.678 17.709 cp_fm_diag_elpa_base 83 14.4 17.609 17.643 17.674 17.703 multiply_cannon_metrocomm3 60168 15.6 0.113 0.118 15.666 17.283 prepare_preconditioner 11 7.9 0.000 0.000 15.639 15.690 make_preconditioner 11 8.9 0.000 0.000 15.639 15.689 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.871 15.027 sum_up_and_integrate 128 10.3 0.089 0.108 14.217 14.255 integrate_v_rspace 128 11.3 0.004 0.005 14.128 14.168 make_m2s 5014 13.6 0.105 0.115 13.735 14.052 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.849 13.987 calculate_rho_elec 128 8.7 0.046 0.065 13.848 13.986 make_images 5014 14.6 0.403 0.422 13.557 13.889 init_scf_run 11 5.9 0.000 0.001 12.665 12.666 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.665 12.666 density_rs2pw 128 9.7 0.006 0.007 7.119 10.516 rs_pw_transfer 1046 11.9 0.017 0.020 5.796 9.221 wfi_extrapolate 11 7.9 0.005 0.036 9.142 9.142 mp_sum_l 7950 12.9 8.073 8.972 8.073 8.972 cp_fm_cholesky_invert 11 10.9 8.844 8.851 8.844 8.851 calculate_dm_sparse 128 9.5 0.001 0.001 8.402 8.504 dbcsr_mm_accdrv_process 124484 16.2 3.121 3.242 7.729 8.277 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.895 8.035 pw_transfer 1547 11.6 0.074 0.089 7.753 7.940 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.783 7.863 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.550 7.738 make_images_data 5014 15.6 0.066 0.072 6.767 7.649 grid_integrate_task_list 128 12.3 7.068 7.603 7.068 7.603 hybrid_alltoall_any 5200 16.5 0.292 2.268 5.940 7.188 multiply_cannon_metrocomm1 60168 15.6 0.090 0.093 5.744 7.034 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.938 6.950 fft_wrap_pw1pw2_140 523 13.2 1.279 1.326 6.631 6.816 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.109 6.216 mp_waitany 16020 13.9 2.759 6.171 2.759 6.171 grid_collocate_task_list 128 9.7 4.659 5.964 4.659 5.964 fft3d_ps 1291 14.7 2.134 2.780 5.307 5.645 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.299 2.172 5.585 mp_alltoall_d11v 2415 14.1 4.234 5.495 4.234 5.495 cp_fm_cholesky_decompose 22 10.9 4.612 4.628 4.612 4.628 potential_pw2rs 128 12.3 0.009 0.011 4.581 4.620 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.237000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.000000, yerr=6.536610 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 830.787584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5399914. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 190.266 190.269 qs_mol_dyn_low 1 2.0 0.003 0.004 189.855 189.871 qs_forces 11 3.9 0.007 0.019 189.774 189.776 qs_energies 11 4.9 0.027 0.106 182.893 182.903 scf_env_do_scf 11 5.9 0.001 0.001 166.271 166.281 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.432 133.435 velocity_verlet 10 3.0 0.002 0.002 119.461 119.463 dbcsr_multiply_generic 2507 12.6 0.187 0.192 97.365 98.581 qs_scf_new_mos 117 7.6 0.001 0.001 93.460 94.201 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.459 94.200 ot_scf_mini 117 9.6 0.004 0.004 88.652 89.432 multiply_cannon 2507 13.6 0.475 0.525 77.524 81.594 multiply_cannon_loop 2507 14.6 1.237 1.274 74.559 77.095 ot_mini 117 10.6 0.001 0.001 49.912 50.612 mp_waitall_1 214728 16.6 24.618 37.285 24.618 37.285 multiply_cannon_multrec 30084 15.6 21.958 27.054 31.601 37.255 rebuild_ks_matrix 128 8.3 0.001 0.001 33.217 33.842 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.216 33.842 init_scf_loop 11 6.9 0.000 0.000 32.751 32.752 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.825 30.395 qs_ot_get_derivative 117 11.6 0.001 0.002 27.965 28.747 multiply_cannon_metrocomm3 30084 15.6 0.090 0.095 15.998 28.617 prepare_preconditioner 11 7.9 0.000 0.000 28.369 28.427 make_preconditioner 11 8.9 0.000 0.000 28.369 28.427 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.023 27.556 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.000 23.066 apply_single 128 13.6 0.001 0.001 22.000 23.065 multiply_cannon_sync_h2d 30084 15.6 19.212 22.176 19.212 22.176 ot_diis_step 117 11.6 0.014 0.015 21.768 21.770 qs_ot_get_p 128 10.4 0.001 0.001 20.664 21.563 cp_fm_cholesky_invert 11 10.9 16.590 16.602 16.590 16.602 qs_ot_p2m_diag 83 11.4 0.187 0.216 15.893 15.930 make_m2s 5014 13.6 0.091 0.097 14.125 15.419 make_images 5014 14.6 1.163 1.345 13.913 15.209 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.752 14.753 sum_up_and_integrate 128 10.3 0.116 0.132 14.697 14.729 integrate_v_rspace 128 11.3 0.004 0.004 14.580 14.616 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.127 14.158 calculate_rho_elec 128 8.7 0.089 0.106 14.127 14.157 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.630 11.660 cp_fm_diag_elpa_base 83 14.4 11.375 11.474 11.624 11.656 init_scf_run 11 5.9 0.000 0.001 11.651 11.652 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.650 11.652 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.854 11.411 multiply_cannon_metrocomm4 27577 15.6 0.103 0.117 3.788 10.646 mp_irecv_dv 69486 16.3 3.588 10.257 3.588 10.257 make_images_data 5014 15.6 0.064 0.073 8.595 10.165 density_rs2pw 128 9.7 0.007 0.008 7.436 9.942 dbcsr_mm_accdrv_process 62242 16.2 4.646 5.469 9.096 9.706 hybrid_alltoall_any 5200 16.5 0.345 1.540 7.295 9.475 pw_transfer 1547 11.6 0.086 0.099 8.768 8.827 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.543 8.607 wfi_extrapolate 11 7.9 0.001 0.001 8.388 8.388 rs_pw_transfer 1046 11.9 0.015 0.016 5.726 8.249 fft_wrap_pw1pw2_140 523 13.2 1.341 1.365 7.572 7.651 grid_integrate_task_list 128 12.3 7.184 7.577 7.184 7.577 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.489 7.266 cp_fm_cholesky_decompose 22 10.9 6.866 6.956 6.866 6.956 calculate_dm_sparse 128 9.5 0.001 0.001 6.461 6.628 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.247 6.257 mp_sum_l 7950 12.9 3.932 6.018 3.932 6.018 grid_collocate_task_list 128 9.7 4.784 5.974 4.784 5.974 fft3d_ps 1291 14.7 2.809 2.976 5.844 5.892 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.405 5.568 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.331 5.396 mp_waitany 11748 13.9 2.539 5.116 2.539 5.116 potential_pw2rs 128 12.3 0.015 0.017 4.914 4.932 mp_alltoall_d11v 2415 14.1 4.139 4.809 4.139 4.809 rs_pw_transfer_RS2PW_140 139 11.5 0.355 0.387 2.150 4.663 mp_allgather_i34 2507 14.6 1.534 4.529 1.534 4.529 mp_sum_d 4465 12.1 2.617 4.037 2.617 4.037 dbcsr_complete_redistribute 395 12.7 0.777 0.859 3.122 3.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.782 3.834 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.269000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.636364, yerr=1.149919 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 2.906046E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 946.450432E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925173050704 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58192. MP_Allreduce 11085 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.090 176.872 176.873 qs_mol_dyn_low 1 2.0 0.003 0.004 176.333 176.347 qs_forces 11 3.9 0.041 0.287 176.232 176.239 qs_energies 11 4.9 0.004 0.017 169.202 169.213 scf_env_do_scf 11 5.9 0.001 0.002 152.681 152.682 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.819 117.820 velocity_verlet 10 3.0 0.005 0.007 112.126 112.129 dbcsr_multiply_generic 2485 12.5 0.177 0.182 82.443 83.553 qs_scf_new_mos 116 7.6 0.001 0.001 79.752 80.150 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.751 80.149 ot_scf_mini 116 9.6 0.003 0.004 75.630 76.086 multiply_cannon 2485 13.5 0.501 0.518 62.615 66.806 multiply_cannon_loop 2485 14.5 0.846 0.873 59.342 61.789 ot_mini 116 10.6 0.001 0.001 42.579 43.035 init_scf_loop 11 6.9 0.001 0.006 34.764 34.766 mp_waitall_1 169034 16.6 25.485 34.560 25.485 34.560 rebuild_ks_matrix 127 8.3 0.001 0.001 30.722 31.194 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.037 30.722 31.194 prepare_preconditioner 11 7.9 0.000 0.001 30.680 30.730 make_preconditioner 11 8.9 0.001 0.004 30.680 30.730 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.317 29.681 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.615 28.051 multiply_cannon_multrec 19880 15.5 13.343 16.317 22.432 25.573 multiply_cannon_metrocomm3 19880 15.5 0.057 0.060 15.471 24.472 qs_ot_get_derivative 116 11.6 0.001 0.002 22.772 23.230 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.964 21.126 apply_single 127 13.6 0.001 0.001 19.964 21.126 ot_diis_step 116 11.6 0.018 0.018 19.699 19.699 qs_ot_get_p 127 10.4 0.001 0.002 18.442 18.961 make_m2s 4970 13.5 0.080 0.084 14.896 15.956 multiply_cannon_sync_h2d 19880 15.5 14.039 15.810 14.039 15.810 make_images 4970 14.5 1.175 1.263 14.664 15.719 sum_up_and_integrate 127 10.3 0.133 0.144 14.539 14.571 integrate_v_rspace 127 11.3 0.004 0.005 14.406 14.433 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.298 14.332 calculate_rho_elec 127 8.7 0.131 0.146 14.298 14.332 cp_fm_cholesky_invert 11 10.9 14.308 14.318 14.308 14.318 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.276 14.283 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.283 13.285 init_scf_run 11 5.9 0.000 0.001 11.438 11.438 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.438 11.438 make_images_data 4970 15.5 0.058 0.066 9.259 10.624 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.169 10.183 cp_fm_diag_elpa_base 82 14.4 9.758 9.880 10.166 10.180 hybrid_alltoall_any 5155 16.4 0.432 1.965 8.081 9.825 multiply_cannon_metrocomm4 17395 15.5 0.061 0.072 3.492 9.406 mp_irecv_dv 49801 16.2 3.372 9.162 3.372 9.162 qs_ot_get_derivative_diag 76 12.4 0.003 0.007 8.753 9.105 density_rs2pw 127 9.7 0.006 0.006 7.119 9.075 pw_transfer 1535 11.6 0.085 0.103 8.794 8.898 dbcsr_mm_accdrv_process 41158 16.2 5.224 5.781 8.548 8.741 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.571 8.679 fft_wrap_pw1pw2_140 519 13.2 1.405 1.433 7.613 7.733 grid_integrate_task_list 127 12.3 7.212 7.645 7.212 7.645 wfi_extrapolate 11 7.9 0.001 0.001 7.510 7.510 cp_fm_cholesky_decompose 22 10.9 7.307 7.321 7.307 7.321 cp_fm_upper_to_full 104 14.8 5.662 7.157 5.662 7.157 rs_pw_transfer 1038 11.9 0.014 0.015 5.157 7.109 calculate_dm_sparse 127 9.5 0.001 0.001 6.251 6.364 dbcsr_complete_redistribute 393 12.7 1.171 1.199 4.557 6.300 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.848 5.854 fft3d_ps 1281 14.7 2.716 2.937 5.712 5.808 grid_collocate_task_list 127 9.7 4.943 5.738 4.943 5.738 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.520 5.209 mp_alltoall_d11v 2401 14.1 4.401 5.184 4.401 5.184 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.400 5.136 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.937 5.054 mp_allgather_i34 2485 14.5 1.794 4.859 1.794 4.859 potential_pw2rs 127 12.3 0.020 0.023 4.684 4.701 mp_sum_l 7884 12.9 3.154 4.545 3.154 4.545 mp_waitany 11660 13.9 2.369 4.404 2.369 4.404 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.343 4.023 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.981 4.013 rs_pw_transfer_RS2PW_140 138 11.5 0.334 0.355 1.942 3.886 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.808 3.809 mp_alltoall_i22 712 14.1 1.918 3.762 1.918 3.762 calculate_first_density_matrix 1 7.0 0.001 0.004 3.733 3.735 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.603 3.651 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.873000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=897.909091, yerr=9.652645 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.139343E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58132. MP_Allreduce 11095 1083. MP_Sync 86 MP_Alltoall 1700 12496371. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 185.865 185.866 qs_mol_dyn_low 1 2.0 0.003 0.004 185.435 185.448 qs_forces 11 3.9 0.004 0.005 185.323 185.329 qs_energies 11 4.9 0.002 0.006 178.111 178.121 scf_env_do_scf 11 5.9 0.001 0.002 161.038 161.044 velocity_verlet 10 3.0 0.001 0.002 122.628 122.631 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.293 115.295 dbcsr_multiply_generic 2485 12.5 0.184 0.189 78.632 79.390 qs_scf_new_mos 116 7.6 0.001 0.001 78.011 78.244 qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.010 78.243 ot_scf_mini 116 9.6 0.003 0.004 73.572 73.863 multiply_cannon 2485 13.5 0.553 0.594 54.323 57.908 multiply_cannon_loop 2485 14.5 1.169 1.196 50.801 52.620 init_scf_loop 11 6.9 0.001 0.004 45.622 45.623 ot_mini 116 10.6 0.001 0.001 41.778 42.045 prepare_preconditioner 11 7.9 0.000 0.000 41.520 41.553 make_preconditioner 11 8.9 0.000 0.002 41.520 41.553 make_full_inverse_cholesky 11 9.9 0.011 0.023 35.283 40.196 multiply_cannon_multrec 29820 15.5 14.199 19.284 26.161 30.774 rebuild_ks_matrix 127 8.3 0.001 0.001 29.760 30.052 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 29.760 30.051 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.767 27.019 mp_waitall_1 146592 16.7 17.079 25.956 17.079 25.956 qs_ot_get_derivative 116 11.6 0.001 0.002 22.538 22.825 make_m2s 4970 13.5 0.095 0.101 19.976 20.959 make_images 4970 14.5 1.926 2.245 19.674 20.655 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.684 19.181 apply_single 127 13.6 0.001 0.001 18.683 19.181 ot_diis_step 116 11.6 0.017 0.018 19.122 19.124 qs_ot_get_p 127 10.4 0.001 0.001 18.198 18.475 cp_fm_upper_to_full 104 14.8 11.357 16.652 11.357 16.652 cp_fm_cholesky_invert 11 10.9 15.807 15.816 15.807 15.816 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.258 15.362 sum_up_and_integrate 127 10.3 0.139 0.152 14.610 14.642 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.529 14.567 calculate_rho_elec 127 8.7 0.174 0.190 14.528 14.566 integrate_v_rspace 127 11.3 0.004 0.005 14.470 14.507 qs_ot_p2m_diag 82 11.4 0.338 0.385 14.128 14.180 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.877 12.878 multiply_cannon_sync_h2d 29820 15.5 11.633 12.500 11.633 12.500 dbcsr_complete_redistribute 393 12.7 1.506 1.633 8.782 12.422 make_images_data 4970 15.5 0.061 0.066 10.821 12.323 dbcsr_mm_accdrv_process 61748 16.2 7.358 8.334 11.539 12.070 hybrid_alltoall_any 5155 16.4 0.522 2.199 9.525 11.455 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.433 11.087 init_scf_run 11 5.9 0.000 0.001 10.809 10.811 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.809 10.811 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.881 9.893 cp_fm_diag_elpa_base 82 14.4 8.930 9.235 9.875 9.889 transfer_fm_to_dbcsr 11 9.9 0.001 0.008 6.214 9.802 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.209 9.418 mp_alltoall_i22 712 14.1 5.463 9.195 5.463 9.195 pw_transfer 1535 11.6 0.086 0.102 9.078 9.139 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.853 8.923 density_rs2pw 127 9.7 0.006 0.006 6.918 8.186 fft_wrap_pw1pw2_140 519 13.2 1.553 1.583 7.888 7.971 grid_integrate_task_list 127 12.3 7.387 7.829 7.387 7.829 wfi_extrapolate 11 7.9 0.001 0.001 7.667 7.667 cp_fm_cholesky_decompose 22 10.9 7.389 7.476 7.389 7.476 multiply_cannon_metrocomm4 24850 15.5 0.079 0.088 2.701 6.488 mp_irecv_dv 75445 16.2 2.555 6.228 2.555 6.228 calculate_dm_sparse 127 9.5 0.001 0.001 6.128 6.220 mp_alltoall_d11v 2401 14.1 4.906 6.034 4.906 6.034 rs_pw_transfer 1038 11.9 0.013 0.014 4.565 5.907 fft3d_ps 1281 14.7 2.811 2.864 5.795 5.832 grid_collocate_task_list 127 9.7 5.123 5.734 5.123 5.734 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.470 5.510 qs_energies_init_hamiltonians 11 5.9 0.243 0.283 4.830 4.830 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.524 4.601 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.406 4.531 potential_pw2rs 127 12.3 0.023 0.024 4.434 4.451 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.090 4.146 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.866000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.363636, yerr=15.761130 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 1.534202E+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 58273. MP_Allreduce 11070 1167. MP_Sync 86 MP_Alltoall 1700 18828160. 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 0.016 0.033 172.636 172.637 qs_mol_dyn_low 1 2.0 0.003 0.003 172.054 172.101 qs_forces 11 3.9 0.004 0.004 171.938 171.944 qs_energies 11 4.9 0.001 0.002 164.317 164.327 scf_env_do_scf 11 5.9 0.001 0.001 146.917 146.919 velocity_verlet 10 3.0 0.004 0.005 112.537 112.541 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 111.306 111.308 dbcsr_multiply_generic 2485 12.5 0.177 0.189 73.969 74.595 qs_scf_new_mos 116 7.6 0.001 0.001 73.084 73.182 qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.083 73.181 ot_scf_mini 116 9.6 0.003 0.004 68.688 68.771 multiply_cannon 2485 13.5 0.581 0.617 54.348 58.695 multiply_cannon_loop 2485 14.5 0.439 0.447 49.854 50.891 ot_mini 116 10.6 0.001 0.001 39.608 39.685 init_scf_loop 11 6.9 0.000 0.000 35.465 35.466 mp_waitall_1 124680 16.7 25.534 32.802 25.534 32.802 prepare_preconditioner 11 7.9 0.000 0.000 31.518 31.545 make_preconditioner 11 8.9 0.000 0.000 31.518 31.545 rebuild_ks_matrix 127 8.3 0.001 0.001 29.709 29.802 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.708 29.801 make_full_inverse_cholesky 11 9.9 0.016 0.026 29.366 29.660 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.901 26.986 multiply_cannon_multrec 9940 15.5 10.391 14.476 17.924 20.938 qs_ot_get_derivative 116 11.6 0.002 0.002 19.825 19.910 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.308 19.756 apply_single 127 13.6 0.001 0.001 19.307 19.756 ot_diis_step 116 11.6 0.019 0.020 19.716 19.716 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.079 18.931 make_m2s 4970 13.5 0.066 0.072 16.102 18.330 make_images 4970 14.5 2.284 2.743 15.797 18.020 cp_fm_cholesky_invert 11 10.9 17.916 17.922 17.916 17.922 qs_ot_get_p 127 10.4 0.001 0.001 16.315 16.428 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.250 15.292 calculate_rho_elec 127 8.7 0.256 0.267 15.250 15.291 sum_up_and_integrate 127 10.3 0.178 0.188 14.915 14.954 integrate_v_rspace 127 11.3 0.004 0.004 14.737 14.785 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.654 12.672 make_images_data 4970 15.5 0.050 0.060 9.838 12.238 hybrid_alltoall_any 5155 16.4 0.839 3.777 9.676 12.133 multiply_cannon_sync_h2d 9940 15.5 11.531 12.007 11.531 12.007 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.548 11.550 init_scf_run 11 5.9 0.000 0.001 10.553 10.553 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.552 10.553 pw_transfer 1535 11.6 0.086 0.095 9.403 9.430 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.180 9.202 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.625 8.636 cp_fm_diag_elpa_base 82 14.4 8.395 8.466 8.622 8.633 fft_wrap_pw1pw2_140 519 13.2 1.909 1.943 8.143 8.180 grid_integrate_task_list 127 12.3 7.683 8.134 7.683 8.134 cp_fm_cholesky_decompose 22 10.9 7.840 7.956 7.840 7.956 dbcsr_mm_accdrv_process 20590 16.1 2.992 3.788 7.159 7.915 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.737 7.806 density_rs2pw 127 9.7 0.006 0.006 6.790 7.688 wfi_extrapolate 11 7.9 0.001 0.001 7.530 7.530 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.409 7.390 mp_allgather_i34 2485 14.5 2.704 7.078 2.704 7.078 calculate_dm_sparse 127 9.5 0.001 0.001 6.065 6.151 grid_collocate_task_list 127 9.7 5.426 6.129 5.426 6.129 mp_alltoall_d11v 2401 14.1 5.108 5.814 5.108 5.814 fft3d_ps 1281 14.7 2.749 2.844 5.671 5.705 dbcsr_complete_redistribute 393 12.7 2.119 2.178 5.186 5.596 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.313 5.314 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.211 5.232 rs_pw_transfer 1038 11.9 0.012 0.013 4.062 4.969 potential_pw2rs 127 12.3 0.026 0.027 4.371 4.385 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.845 4.234 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.148 4.185 mp_irecv_dv 28618 15.9 1.809 4.166 1.809 4.166 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.578 3.870 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.388 3.716 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.706 3.713 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.638 3.674 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.636 3.665 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.530 3.618 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.637000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1433.636364, yerr=52.994464 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 11.786057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.138912E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144969E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318395E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592214928 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58558. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993632. 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 0.022 0.042 302.132 302.133 qs_mol_dyn_low 1 2.0 0.003 0.004 301.251 301.275 qs_forces 11 3.9 0.004 0.005 301.153 301.156 qs_energies 11 4.9 0.001 0.002 291.687 291.691 scf_env_do_scf 11 5.9 0.001 0.001 269.024 269.046 velocity_verlet 10 3.0 0.002 0.002 217.787 217.795 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 143.641 143.643 init_scf_loop 11 6.9 0.000 0.000 125.120 125.124 prepare_preconditioner 11 7.9 0.000 0.000 119.996 120.030 make_preconditioner 11 8.9 0.000 0.000 119.996 120.030 make_full_inverse_cholesky 11 9.9 0.037 0.039 95.835 117.123 qs_scf_new_mos 118 7.6 0.001 0.001 92.275 92.458 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.274 92.457 ot_scf_mini 118 9.6 0.004 0.004 87.362 87.478 dbcsr_multiply_generic 2529 12.6 0.216 0.228 85.057 85.956 cp_fm_upper_to_full 106 14.8 53.013 76.182 53.013 76.182 multiply_cannon 2529 13.6 0.724 0.766 59.707 60.753 multiply_cannon_loop 2529 14.6 0.474 0.480 55.888 58.037 ot_mini 118 10.6 0.001 0.001 45.650 45.799 dbcsr_complete_redistribute 397 12.7 3.983 4.054 29.934 42.713 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.523 39.356 rebuild_ks_matrix 129 8.3 0.001 0.001 38.783 38.953 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 38.782 38.952 transfer_fm_to_dbcsr 11 9.9 0.028 0.032 24.116 36.903 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.755 35.915 mp_alltoall_i22 720 14.1 21.935 34.895 21.935 34.895 mp_waitall_1 104580 16.8 29.234 33.723 29.234 33.723 cp_fm_cholesky_invert 11 10.9 33.702 33.708 33.702 33.708 qs_ot_get_p 129 10.4 0.001 0.001 26.006 26.144 qs_ot_get_derivative 118 11.6 0.002 0.002 24.662 24.781 qs_ot_p2m_diag 84 11.4 0.889 0.894 21.867 21.898 make_m2s 5058 13.6 0.077 0.079 20.438 21.484 multiply_cannon_metrocomm3 10116 15.6 0.023 0.026 19.401 21.283 make_images 5058 14.6 3.797 4.010 19.954 21.003 ot_diis_step 118 11.6 0.022 0.023 20.943 20.944 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.780 20.800 calculate_rho_elec 129 8.7 0.484 0.485 20.780 20.799 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.000 20.432 apply_single 129 13.6 0.001 0.001 20.000 20.432 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.107 20.110 sum_up_and_integrate 129 10.3 0.323 0.324 19.780 19.864 integrate_v_rspace 129 11.3 0.004 0.004 19.457 19.539 multiply_cannon_multrec 10116 15.6 10.602 12.464 18.106 18.261 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.873 16.873 cp_fm_diag_elpa_base 84 14.4 12.379 14.062 16.869 16.870 multiply_cannon_sync_h2d 10116 15.6 15.782 15.793 15.782 15.793 hybrid_alltoall_any 5245 16.5 1.311 3.062 11.226 13.163 make_images_data 5058 15.6 0.059 0.063 11.049 12.844 init_scf_run 11 5.9 0.000 0.001 12.451 12.452 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.451 12.452 pw_transfer 1559 11.6 0.094 0.095 11.583 11.590 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 11.344 11.349 mp_alltoall_d11v 2429 14.1 8.626 10.198 8.626 10.198 fft_wrap_pw1pw2_140 527 13.2 3.103 3.136 10.076 10.081 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.627 9.720 wfi_extrapolate 11 7.9 0.001 0.001 9.286 9.286 dbcsr_mm_accdrv_process 20934 16.1 3.834 5.772 7.263 9.063 cp_fm_cholesky_decompose 22 10.9 8.953 8.978 8.953 8.978 grid_integrate_task_list 129 12.3 8.654 8.850 8.654 8.850 density_rs2pw 129 9.7 0.005 0.005 8.124 8.286 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.089 8.090 calculate_dm_sparse 129 9.5 0.001 0.001 6.757 6.833 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.477 6.562 grid_collocate_task_list 129 9.7 6.488 6.559 6.488 6.559 fft3d_ps 1301 14.7 2.867 2.874 6.379 6.402 rs_scatter_matrices 140 9.7 3.692 4.483 6.127 6.356 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.146 6.267 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=302.133000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2843.363636, yerr=152.261899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 1.259561E+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 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 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 0.016 0.034 85.973 85.974 qs_energies 1 2.0 0.000 0.000 85.046 85.053 ls_scf 1 3.0 0.000 0.000 83.833 83.839 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.526 72.708 multiply_cannon 111 7.7 0.017 0.020 55.832 57.026 multiply_cannon_loop 111 8.7 0.208 0.227 52.467 53.747 ls_scf_main 1 4.0 0.000 0.000 52.374 52.375 density_matrix_trs4 2 5.0 0.002 0.003 46.736 46.833 ls_scf_init_scf 1 4.0 0.000 0.000 28.266 28.267 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.134 27.185 mp_waitall_1 11031 10.9 22.438 25.472 22.438 25.472 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.985 25.003 multiply_cannon_multrec 2664 9.7 8.196 8.975 15.577 17.372 multiply_cannon_sync_h2d 2664 9.7 13.521 15.648 13.521 15.648 make_m2s 222 7.7 0.009 0.012 13.037 13.472 make_images 222 8.7 0.101 0.111 13.015 13.450 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.783 13.266 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.412 8.786 make_images_data 222 9.7 0.005 0.006 7.576 8.079 dbcsr_mm_accdrv_process 4760 10.4 0.505 0.599 7.000 7.997 hybrid_alltoall_any 227 10.6 0.218 1.853 6.554 7.774 dbcsr_mm_accdrv_process_sort 4760 11.4 6.296 7.237 6.296 7.237 calculate_norms 4752 9.8 5.522 6.267 5.522 6.267 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.050 5.214 mp_sum_l 887 5.1 3.119 4.898 3.119 4.898 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.330 3.760 multiply_cannon_metrocomm4 2442 9.7 0.011 0.015 2.046 3.749 mp_irecv_dv 6231 10.9 2.028 3.718 2.028 3.718 make_images_sizes 222 9.7 0.000 0.000 0.687 3.576 mp_alltoall_i44 222 10.7 0.686 3.576 0.686 3.576 arnoldi_extremal 4 6.8 0.000 0.000 3.256 3.279 arnoldi_normal_ev 4 7.8 0.001 0.003 3.255 3.279 ls_scf_post 1 4.0 0.000 0.000 3.192 3.198 build_subspace 16 8.4 0.009 0.012 3.162 3.164 ls_scf_store_result 1 5.0 0.000 0.000 2.859 2.906 dbcsr_special_finalize 555 9.7 0.005 0.006 2.412 2.754 dbcsr_merge_single_wm 555 10.7 0.461 0.595 2.402 2.744 make_images_pack 222 9.7 2.213 2.637 2.215 2.639 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.320 2.576 dbcsr_sort_data 658 11.4 2.199 2.527 2.199 2.527 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.377 2.487 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.478 2.071 2.480 buffer_matrices_ensure_size 222 8.7 1.751 2.091 1.751 2.091 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.806 1.808 rebuild_ks_matrix 3 7.3 0.000 0.000 1.797 1.798 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.797 1.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.974000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 2.083717E+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 266673. MP_Allreduce 3138 10075. 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 0.027 0.040 91.536 91.537 qs_energies 1 2.0 0.000 0.000 90.969 90.977 ls_scf 1 3.0 0.000 0.000 89.638 89.647 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.460 75.828 multiply_cannon 111 7.7 0.031 0.042 53.255 57.348 ls_scf_main 1 4.0 0.000 0.000 55.145 55.146 multiply_cannon_loop 111 8.7 0.116 0.122 49.956 53.820 density_matrix_trs4 2 5.0 0.002 0.003 49.400 49.612 ls_scf_init_scf 1 4.0 0.000 0.000 30.921 30.922 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.684 29.806 mp_waitall_1 9105 10.9 20.755 29.503 20.755 29.503 multiply_cannon_multrec 1332 9.7 13.433 17.007 22.756 27.442 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.286 27.302 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.351 20.842 make_m2s 222 7.7 0.008 0.009 15.451 16.138 make_images 222 8.7 1.579 1.976 15.420 16.110 dbcsr_mm_accdrv_process 4041 10.4 0.274 0.445 8.915 10.514 dbcsr_mm_accdrv_process_sort 4041 11.4 8.508 10.070 8.508 10.070 make_images_data 222 9.7 0.004 0.005 8.859 9.795 hybrid_alltoall_any 227 10.6 0.522 2.482 8.211 9.219 mp_sum_l 887 5.1 5.449 8.868 5.449 8.868 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.216 7.641 mp_irecv_dv 3311 11.0 3.197 7.575 3.197 7.575 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.253 7.022 calculate_norms 2376 9.8 6.024 6.740 6.024 6.740 multiply_cannon_sync_h2d 1332 9.7 4.830 5.941 4.830 5.941 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.030 5.242 arnoldi_extremal 4 6.8 0.000 0.000 4.651 4.672 arnoldi_normal_ev 4 7.8 0.001 0.005 4.651 4.672 build_subspace 16 8.4 0.014 0.021 4.399 4.402 ls_scf_post 1 4.0 0.000 0.000 3.571 3.579 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.177 3.400 ls_scf_store_result 1 5.0 0.000 0.000 3.231 3.387 dbcsr_matrix_vector_mult_local 304 10.0 2.777 3.266 2.779 3.268 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.184 2.856 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.637 2.738 mp_allgather_i34 111 8.7 0.989 2.487 0.989 2.487 make_images_pack 222 9.7 2.032 2.426 2.034 2.428 dbcsr_sort_data 436 11.2 1.841 2.088 1.841 2.088 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.874 1.877 rebuild_ks_matrix 3 7.3 0.000 0.000 1.861 1.863 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.861 1.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.537000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1739.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 2.805690E+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 265448. MP_Allreduce 3138 10896. 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 0.047 0.077 94.543 94.544 qs_energies 1 2.0 0.000 0.000 93.865 93.913 ls_scf 1 3.0 0.000 0.001 92.418 92.464 dbcsr_multiply_generic 111 6.7 0.017 0.021 76.881 77.184 ls_scf_main 1 4.0 0.000 0.002 57.596 57.601 multiply_cannon 111 7.7 0.043 0.111 53.206 57.510 multiply_cannon_loop 111 8.7 0.100 0.105 49.589 53.159 density_matrix_trs4 2 5.0 0.037 0.310 51.490 51.675 mp_waitall_1 7281 11.0 23.790 33.909 23.790 33.909 ls_scf_init_scf 1 4.0 0.001 0.008 31.192 31.196 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.956 30.048 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.499 27.511 multiply_cannon_multrec 888 9.7 12.720 15.256 21.335 24.474 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.148 23.263 make_m2s 222 7.7 0.007 0.008 16.831 18.075 make_images 222 8.7 1.982 2.297 16.792 18.035 make_images_data 222 9.7 0.004 0.005 9.569 10.650 hybrid_alltoall_any 227 10.6 0.621 2.831 9.249 10.431 dbcsr_mm_accdrv_process 3754 10.4 0.240 0.411 8.136 9.357 dbcsr_mm_accdrv_process_sort 3754 11.4 7.765 8.946 7.765 8.946 mp_sum_l 887 5.1 5.288 8.725 5.288 8.725 multiply_cannon_sync_h2d 888 9.7 5.988 7.306 5.988 7.306 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.473 7.026 mp_irecv_dv 2335 11.1 2.458 6.967 2.458 6.967 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.699 6.762 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.933 6.616 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.995 5.195 arnoldi_extremal 4 6.8 0.000 0.000 5.106 5.122 arnoldi_normal_ev 4 7.8 0.001 0.005 5.106 5.122 build_subspace 16 8.4 0.014 0.020 4.802 4.809 calculate_norms 1584 9.8 4.319 4.712 4.319 4.712 mp_allgather_i34 111 8.7 1.444 3.858 1.444 3.858 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.476 3.802 ls_scf_post 1 4.0 0.015 0.060 3.629 3.680 dbcsr_matrix_vector_mult_local 304 10.0 3.055 3.637 3.057 3.639 ls_scf_store_result 1 5.0 0.000 0.000 3.346 3.419 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.909 3.035 make_images_pack 222 9.7 1.817 2.124 1.820 2.127 dbcsr_sort_data 325 11.1 1.903 2.096 1.903 2.096 dbcsr_data_release 9322 10.9 1.304 1.990 1.304 1.990 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.927 1.929 rebuild_ks_matrix 3 7.3 0.000 0.000 1.907 1.909 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.907 1.909 make_images_sizes 222 9.7 0.000 0.000 0.904 1.907 mp_alltoall_i44 222 10.7 0.904 1.907 0.904 1.907 dbcsr_finalize 304 7.8 0.027 0.032 1.624 1.894 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.544000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2195.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 3.326927E+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 266673. MP_Allreduce 3138 13030. 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 0.069 0.086 99.112 99.114 qs_energies 1 2.0 0.000 0.000 98.269 98.286 ls_scf 1 3.0 0.000 0.001 96.141 96.159 dbcsr_multiply_generic 111 6.7 0.018 0.023 79.549 79.811 ls_scf_main 1 4.0 0.001 0.004 59.550 59.554 multiply_cannon 111 7.7 0.054 0.138 52.353 56.877 density_matrix_trs4 2 5.0 0.003 0.007 53.369 53.479 multiply_cannon_loop 111 8.7 0.115 0.126 47.314 50.860 ls_scf_init_scf 1 4.0 0.001 0.004 33.346 33.348 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.071 32.145 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.208 29.220 mp_waitall_1 6369 11.0 23.299 28.751 23.299 28.751 multiply_cannon_multrec 1332 9.7 14.248 17.303 22.317 25.261 make_m2s 222 7.7 0.008 0.011 21.218 22.631 make_images 222 8.7 3.147 3.629 21.166 22.581 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.508 18.022 make_images_data 222 9.7 0.004 0.005 11.865 13.550 hybrid_alltoall_any 227 10.6 0.803 3.782 11.271 12.985 dbcsr_mm_accdrv_process 3641 10.4 0.244 0.415 7.713 9.363 dbcsr_mm_accdrv_process_sort 3641 11.4 7.216 8.684 7.216 8.684 mp_sum_l 887 5.1 4.394 8.257 4.394 8.257 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.373 6.659 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.764 6.487 multiply_cannon_sync_h2d 1332 9.7 5.478 6.199 5.478 6.199 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.100 6.093 mp_irecv_dv 3229 10.9 2.077 6.011 2.077 6.011 arnoldi_extremal 4 6.8 0.000 0.000 5.343 5.356 arnoldi_normal_ev 4 7.8 0.001 0.005 5.343 5.355 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.865 5.034 build_subspace 16 8.4 0.014 0.021 5.009 5.015 calculate_norms 2376 9.8 4.195 4.568 4.195 4.568 mp_allgather_i34 111 8.7 2.143 4.438 2.143 4.438 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.622 3.919 dbcsr_matrix_vector_mult_local 304 10.0 3.229 3.725 3.231 3.727 dbcsr_sort_data 658 11.4 3.046 3.374 3.046 3.374 ls_scf_post 1 4.0 0.000 0.001 3.246 3.262 dbcsr_special_finalize 555 9.7 0.006 0.007 2.782 3.169 dbcsr_merge_single_wm 555 10.7 0.529 0.646 2.774 3.161 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.067 3.141 ls_scf_store_result 1 5.0 0.000 0.000 2.982 3.044 dbcsr_data_release 10477 10.7 1.592 2.446 1.592 2.446 qs_energies_init_hamiltonians 1 3.0 0.001 0.004 2.119 2.119 dbcsr_finalize 304 7.8 0.050 0.061 1.817 1.995 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.986 1.988 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.114000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 4.694335E+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 265536. MP_Allreduce 3129 15263. 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 0.041 0.056 100.690 100.691 qs_energies 1 2.0 0.000 0.000 99.928 99.933 ls_scf 1 3.0 0.000 0.000 97.989 97.994 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.949 79.180 ls_scf_main 1 4.0 0.000 0.000 62.778 62.779 multiply_cannon 111 7.7 0.085 0.178 55.904 60.689 density_matrix_trs4 2 5.0 0.002 0.003 55.569 55.643 multiply_cannon_loop 111 8.7 0.069 0.077 51.424 53.654 mp_waitall_1 5436 11.0 27.213 32.590 27.213 32.590 ls_scf_init_scf 1 4.0 0.000 0.000 31.582 31.584 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.271 30.306 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.006 28.022 28.029 multiply_cannon_multrec 444 9.7 14.062 16.424 21.166 23.887 make_m2s 222 7.7 0.006 0.007 17.987 20.406 make_images 222 8.7 3.736 4.438 17.923 20.343 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.925 16.514 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.856 14.829 make_images_data 222 9.7 0.003 0.004 10.236 12.471 hybrid_alltoall_any 227 10.6 0.792 3.769 9.979 12.389 multiply_cannon_sync_h2d 444 9.7 6.549 8.206 6.549 8.206 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.345 6.802 7.936 dbcsr_mm_accdrv_process_sort 3003 11.4 6.487 7.596 6.487 7.596 mp_allgather_i34 111 8.7 2.693 7.130 2.693 7.130 arnoldi_extremal 4 6.8 0.000 0.000 5.854 5.864 arnoldi_normal_ev 4 7.8 0.002 0.005 5.854 5.864 build_subspace 16 8.4 0.015 0.020 5.470 5.478 mp_sum_l 887 5.1 3.085 4.858 3.085 4.858 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.672 4.815 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.230 4.432 dbcsr_matrix_vector_mult_local 304 10.0 3.740 4.225 3.742 4.227 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.621 4.008 mp_irecv_dv 1241 11.2 1.603 3.982 1.603 3.982 calculate_norms 792 9.8 3.551 3.726 3.551 3.726 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.597 3.700 ls_scf_post 1 4.0 0.000 0.000 3.629 3.633 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.161 3.563 make_images_sizes 222 9.7 0.000 0.000 1.023 3.553 mp_alltoall_i44 222 10.7 1.022 3.553 1.022 3.553 ls_scf_store_result 1 5.0 0.000 0.000 3.410 3.455 dbcsr_finalize 304 7.8 0.062 0.078 2.214 2.326 dbcsr_merge_all 275 8.9 0.477 0.538 2.065 2.158 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.100 2.101 rebuild_ks_matrix 3 7.3 0.000 0.000 2.068 2.069 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.068 2.069 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.691000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3658.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_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 8.879407E+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 284089. MP_Allreduce 3123 21388. 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 0.090 0.106 108.862 108.863 qs_energies 1 2.0 0.000 0.000 107.407 107.429 ls_scf 1 3.0 0.000 0.000 104.450 104.472 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.994 78.108 ls_scf_main 1 4.0 0.000 0.000 66.153 66.155 density_matrix_trs4 2 5.0 0.002 0.003 56.901 56.964 multiply_cannon 111 7.7 0.181 0.227 50.277 52.189 multiply_cannon_loop 111 8.7 0.068 0.070 46.733 47.999 ls_scf_init_scf 1 4.0 0.000 0.000 34.619 34.620 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.052 33.065 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.711 29.719 mp_waitall_1 4527 11.1 22.305 26.213 22.305 26.213 make_m2s 222 7.7 0.007 0.007 23.972 25.018 make_images 222 8.7 4.587 4.992 23.862 24.905 multiply_cannon_multrec 444 9.7 17.962 18.592 22.749 23.236 make_images_data 222 9.7 0.003 0.004 13.188 15.680 hybrid_alltoall_any 227 10.6 1.661 3.631 12.992 15.673 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.519 11.179 multiply_cannon_sync_h2d 444 9.7 8.849 8.886 8.849 8.886 arnoldi_extremal 4 6.8 0.000 0.000 7.391 7.403 arnoldi_normal_ev 4 7.8 0.003 0.009 7.391 7.403 build_subspace 16 8.4 0.026 0.036 6.853 6.861 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.545 5.802 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.512 5.670 dbcsr_matrix_vector_mult_local 304 10.0 5.074 5.391 5.076 5.393 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.192 5.282 dbcsr_mm_accdrv_process 1814 10.4 0.270 0.472 4.609 4.786 dbcsr_mm_accdrv_process_sort 1814 11.4 4.185 4.315 4.185 4.315 ls_scf_post 1 4.0 0.000 0.000 3.677 3.698 mp_allgather_i34 111 8.7 1.168 3.675 1.168 3.675 ls_scf_store_result 1 5.0 0.000 0.000 3.427 3.437 make_images_sizes 222 9.7 0.000 0.000 1.421 3.434 mp_alltoall_i44 222 10.7 1.420 3.433 1.420 3.433 calculate_norms 792 9.8 3.241 3.283 3.241 3.283 dbcsr_finalize 304 7.8 0.082 0.090 3.090 3.164 dbcsr_merge_all 275 8.9 0.890 0.915 2.874 2.944 qs_energies_init_hamiltonians 1 3.0 0.005 0.009 2.927 2.927 dbcsr_data_release 12724 10.6 2.334 2.902 2.334 2.902 dbcsr_complete_redistribute 5 7.6 1.439 1.476 2.774 2.887 matrix_ls_to_qs 2 6.0 0.000 0.000 2.406 2.537 dbcsr_sort_data 325 11.1 2.439 2.496 2.439 2.496 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.475 2.477 rebuild_ks_matrix 3 7.3 0.000 0.000 2.408 2.409 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.408 2.409 dbcsr_new_transposed 4 7.5 0.267 0.301 2.306 2.318 mp_sum_l 887 5.1 1.428 2.287 1.428 2.287 dbcsr_frobenius_norm 74 6.6 2.059 2.139 2.197 2.237 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.205 dbcsr_add_anytype 103 7.2 0.859 0.893 2.133 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.863000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6868.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a35736c8f77efe45ae47b768ebc5db18ab6f4e98_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 589.975552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4037197. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.137 243.331 243.333 qs_mol_dyn_low 1 2.0 0.004 0.018 242.143 242.179 qs_forces 5 3.8 0.007 0.059 241.931 241.955 qs_energies 5 4.8 0.003 0.018 238.777 238.808 scf_env_do_scf 5 5.8 0.001 0.018 220.435 220.439 scf_env_do_scf_inner_loop 105 6.6 0.004 0.055 191.998 192.047 qs_scf_new_mos 105 7.6 0.000 0.001 148.143 148.325 qs_scf_loop_do_ot 105 8.6 0.001 0.001 148.143 148.325 ot_scf_mini 105 9.6 0.003 0.005 138.459 138.597 dbcsr_multiply_generic 1445 12.2 0.126 0.134 135.848 136.311 multiply_cannon 1445 13.2 0.275 0.290 116.624 118.981 multiply_cannon_loop 1445 14.2 2.392 2.513 114.649 115.826 velocity_verlet 4 3.0 0.004 0.086 108.761 108.763 ot_mini 105 10.6 0.005 0.132 59.796 60.173 qs_ot_get_p 112 10.4 0.001 0.002 48.635 48.980 multiply_cannon_multrec 69360 15.2 31.778 36.901 39.952 45.683 mp_waitall_1 488190 16.1 34.089 41.155 34.089 41.155 qs_ot_get_derivative 55 11.6 0.001 0.001 38.121 38.232 qs_ot_p2m_diag 40 11.0 0.020 0.032 37.531 37.664 multiply_cannon_sync_h2d 69360 15.2 30.665 34.633 30.665 34.633 cp_dbcsr_syevd 40 12.0 0.002 0.003 34.489 34.490 multiply_cannon_metrocomm3 69360 15.2 0.197 0.210 24.434 31.710 rebuild_ks_matrix 110 8.4 0.000 0.000 30.267 30.425 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.019 30.266 30.425 cp_fm_syevd 40 13.0 0.000 0.001 28.994 29.140 init_scf_loop 7 6.6 0.000 0.006 28.402 28.407 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.782 27.923 cp_fm_redistribute_end 40 14.0 12.032 23.997 12.038 24.001 cp_fm_syevd_base 40 14.0 11.950 23.915 11.950 23.915 prepare_preconditioner 7 7.6 0.000 0.000 23.291 23.323 make_preconditioner 7 8.6 0.000 0.002 23.291 23.323 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.000 23.238 apply_single 62 13.6 0.000 0.000 23.000 23.238 ot_new_cg_direction 55 11.6 0.007 0.199 20.983 21.150 qs_rho_update_rho_low 110 7.6 0.001 0.002 19.777 20.124 calculate_rho_elec 110 8.6 0.030 0.033 19.776 20.124 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.806 15.875 rs_pw_transfer 690 11.5 0.011 0.013 14.651 15.806 init_scf_run 5 5.8 0.000 0.001 15.593 15.594 scf_env_initial_rho_setup 5 6.8 0.000 0.001 15.593 15.594 density_rs2pw 110 9.6 0.006 0.007 13.783 15.010 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.547 14.697 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.574 13.651 mp_sum_l 4764 12.2 11.803 12.636 11.803 12.636 pw_transfer 1645 12.4 0.086 0.112 12.320 12.545 fft_wrap_pw1pw2 1425 13.5 0.014 0.018 12.175 12.403 calculate_dm_sparse 110 9.5 0.000 0.001 11.300 11.496 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 10.964 10.980 cp_fm_cholesky_invert 7 10.6 10.943 10.954 10.943 10.954 acc_transpose_blocks 69360 15.2 0.363 0.391 10.187 10.657 qs_vxc_create 110 10.4 0.002 0.006 10.525 10.596 calculate_first_density_matrix 1 7.0 0.000 0.004 10.566 10.579 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 10.447 10.500 fft_wrap_pw1pw2_240 915 15.0 1.234 1.324 10.297 10.496 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.194 10.259 check_diag 80 13.5 8.588 8.880 9.939 10.114 sum_up_and_integrate 60 10.3 0.028 0.034 9.734 9.747 integrate_v_rspace 60 11.3 0.002 0.003 9.706 9.718 dbcsr_mm_accdrv_process 154766 15.8 4.008 4.175 8.041 8.933 acc_transpose_blocks_kernels 69360 16.2 0.852 0.901 8.259 8.636 fft3d_pb 915 16.0 2.396 2.725 8.303 8.616 multiply_cannon_metrocomm1 69360 15.2 0.093 0.103 4.163 7.926 jit_kernel_transpose 5 15.0 7.407 7.753 7.407 7.753 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.324 7.577 make_m2s 2890 13.2 0.081 0.091 6.975 7.549 make_images 2890 14.2 0.241 0.263 6.866 7.439 make_full_single_inverse 7 9.6 0.001 0.002 7.182 7.214 xc_vxc_pw_create 60 11.3 0.039 0.051 7.058 7.128 xc_pw_derive 510 13.4 0.006 0.007 6.252 6.327 potential_pw2rs 60 12.3 0.003 0.003 5.834 5.865 mp_alltoall_z22v 2340 17.7 5.333 5.714 5.333 5.714 mp_waitany 7680 13.5 4.525 5.700 4.525 5.700 multiply_cannon_metrocomm4 67915 15.2 0.182 0.204 2.066 5.090 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=243.333000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a35736c8f77efe45ae47b768ebc5db18ab6f4e98 Summary: empty Status: OK