=== 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: a1070fec19854ac908ca2aa7523f81003e7653b0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/01 job id: 41676630 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/02 job id: 41676633 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/03 job id: 41676635 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/04 job id: 41676637 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/05 job id: 41676640 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/06 job id: 41676642 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/07 job id: 41676645 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/08 job id: 41676647 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/09 job id: 41676650 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/10 job id: 41676652 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/11 job id: 41676654 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/12 job id: 41676656 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/13 job id: 41676658 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/14 job id: 41676661 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/15 job id: 41676663 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/16 job id: 41676665 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/17 job id: 41676669 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/18 job id: 41676672 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/19 job id: 41676674 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/20 job id: 41676676 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/21 job id: 41676678 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/22 job id: 41676680 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/23 job id: 41676682 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/24 job id: 41676684 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/25 job id: 41676686 --- 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/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/26 job id: 41676688 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.036 134.266 134.267 farming_run 1 2.0 133.713 133.714 134.225 134.226 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.449861E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 116.827 116.827 qs_energies 1 2.0 0.000 0.000 116.609 116.610 mp2_main 1 3.0 0.000 0.000 114.683 114.684 mp2_gpw_main 1 4.0 0.019 0.026 113.763 113.763 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 95.337 95.462 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 56.266 56.390 mp2_eri_3c_integrate_gpw 272 7.0 0.150 0.160 42.554 47.521 get_2c_integrals 1 6.0 0.000 0.000 37.968 38.899 integrate_v_rspace 273 8.0 0.433 0.447 25.161 29.756 pw_transfer 6555 10.6 0.375 0.389 27.633 28.095 fft_wrap_pw1pw2 5465 11.4 0.045 0.046 26.275 26.468 grid_integrate_task_list 273 9.0 20.910 26.016 20.910 26.016 fft_wrap_pw1pw2_100 2178 12.4 1.214 1.421 23.836 24.023 compute_2c_integrals 1 7.0 0.002 0.002 20.554 20.555 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.697 20.277 mp2_eri_2c_integrate_gpw 1 9.0 2.388 2.442 19.694 20.274 rpa_ri_compute_en 1 5.0 0.000 0.000 18.315 18.452 cp_fm_cholesky_decompose 12 8.2 17.396 18.307 17.396 18.307 cholesky_decomp 1 7.0 0.000 0.000 16.266 17.189 fft3d_s 5443 13.4 16.248 16.427 16.269 16.448 ao_to_mo_and_store_B_mult_1 272 7.0 10.868 15.601 10.868 15.601 calculate_wavefunction 272 8.0 5.435 5.504 12.607 13.272 rpa_num_int 1 6.0 0.000 0.000 10.591 10.591 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.513 10.558 calc_potential_gpw 544 9.5 0.005 0.005 9.703 10.123 calc_mat_Q 8 8.0 0.000 0.000 9.335 9.458 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.965 9.311 contract_S_to_Q 8 9.0 0.000 0.000 8.758 8.882 potential_pw2rs 545 10.0 0.106 0.107 7.763 8.490 parallel_gemm_fm 14 9.1 0.000 0.000 8.351 8.478 parallel_gemm_fm_cosma 14 10.1 8.351 8.478 8.351 8.478 collocate_single_gaussian 272 10.0 0.039 0.042 7.526 7.858 create_integ_mat 1 6.0 0.006 0.008 7.505 7.505 array2fm 1 7.0 0.000 0.000 6.532 6.997 pw_scatter_s 2720 13.7 4.456 4.566 4.456 4.566 pw_gather_s 2722 13.2 3.989 4.387 3.989 4.387 pw_poisson_solve 545 10.5 2.493 2.534 3.555 3.842 array2fm_buffer_send 1 8.0 2.902 3.161 2.902 3.161 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.763138, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.036 397.248 397.249 farming_run 1 2.0 396.494 396.508 397.206 397.209 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223733E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 2935915. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 210.220 210.220 qs_energies 1 2.0 0.000 0.000 209.962 209.968 scf_env_do_scf 1 3.0 0.000 0.000 106.699 106.699 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.831 105.840 rebuild_ks_matrix 4 6.0 0.000 0.000 105.830 105.839 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.066 105.830 105.839 hfx_ks_matrix 4 8.0 0.001 0.001 105.452 105.456 integrate_four_center 4 9.0 0.143 0.461 105.452 105.455 mp2_main 1 3.0 0.000 0.001 102.975 102.980 mp2_gpw_main 1 4.0 0.040 0.092 102.118 102.127 integrate_four_center_main 4 10.0 0.076 0.352 96.794 99.481 integrate_four_center_bin 267 11.0 96.718 99.438 96.718 99.438 init_scf_loop 1 4.0 0.000 0.000 92.454 92.454 mp2_ri_gpw_compute_in 1 5.0 0.075 0.128 75.700 76.752 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.022 54.934 55.974 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 42.648 47.652 integrate_v_rspace 95 8.0 0.395 0.567 28.576 33.383 pw_transfer 2240 10.6 0.148 0.165 30.096 30.591 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 29.101 29.594 ao_to_mo_and_store_B_mult_1 91 7.0 10.602 29.090 10.602 29.090 grid_integrate_task_list 95 9.0 23.855 28.832 23.855 28.832 mp2_ri_gpw_compute_en 1 5.0 0.073 0.109 26.262 27.975 fft_wrap_pw1pw2_100 730 12.4 1.247 1.436 26.843 27.278 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.844 1.893 24.503 24.514 get_2c_integrals 1 6.0 0.001 0.006 20.645 20.696 compute_2c_integrals 1 7.0 0.003 0.004 19.622 19.634 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 19.199 19.501 mp2_eri_2c_integrate_gpw 1 9.0 1.756 1.827 19.198 19.500 fft3d_s 1823 13.4 18.521 18.896 18.534 18.909 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.242 14.242 calculate_wavefunction 91 8.0 2.030 2.076 9.810 10.108 potential_pw2rs 186 10.0 0.033 0.034 8.667 9.289 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.602 8.843 9.201 calc_potential_gpw 182 9.5 0.002 0.002 8.577 8.987 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.547 8.887 local_gemm 172 8.0 8.285 8.648 8.285 8.648 collocate_single_gaussian 91 10.0 0.017 0.020 7.898 8.269 mp2_ri_gpw_compute_en_comm 22 7.0 0.519 0.542 7.418 7.855 mp2_ri_gpw_compute_en_ener 172 7.0 6.352 6.464 6.352 6.464 mp_sync 38 10.4 3.354 6.374 3.354 6.374 mp_sendrecv_dm3 2068 8.0 5.403 5.842 5.403 5.842 pw_gather_s 912 13.2 5.009 5.333 5.009 5.333 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.119822, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 450.342912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 1486741. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.033 52.121 52.122 qs_mol_dyn_low 1 2.0 0.003 0.003 51.899 51.908 qs_forces 11 3.9 0.002 0.002 51.834 51.835 qs_energies 11 4.9 0.001 0.002 50.359 50.369 scf_env_do_scf 11 5.9 0.000 0.001 44.489 44.489 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.455 42.456 dbcsr_multiply_generic 2286 12.5 0.093 0.096 33.580 33.978 qs_scf_new_mos 108 7.5 0.000 0.001 32.189 32.506 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.188 32.505 ot_scf_mini 108 9.5 0.002 0.002 30.518 30.728 multiply_cannon 2286 13.5 0.185 0.193 25.925 27.578 multiply_cannon_loop 2286 14.5 1.519 1.589 25.204 26.892 velocity_verlet 10 3.0 0.001 0.002 25.887 25.888 ot_mini 108 10.5 0.001 0.001 19.564 19.794 qs_ot_get_derivative 108 11.5 0.001 0.001 16.575 16.764 mp_waitall_1 267858 16.1 8.827 15.008 8.827 15.008 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 6.040 13.153 multiply_cannon_multrec 54864 15.5 4.198 6.539 7.461 10.820 rebuild_ks_matrix 119 8.3 0.000 0.000 8.030 8.152 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.010 8.030 8.152 multiply_cannon_sync_h2d 54864 15.5 5.876 7.731 5.876 7.731 mp_sum_l 7207 12.9 5.657 7.313 5.657 7.313 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.086 7.201 qs_ot_get_p 119 10.4 0.001 0.001 6.268 6.630 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.587 6.049 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.576 5.680 sum_up_and_integrate 119 10.3 0.008 0.010 4.648 4.656 integrate_v_rspace 119 11.3 0.002 0.002 4.640 4.649 init_scf_run 11 5.9 0.000 0.001 4.649 4.649 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.648 4.649 dbcsr_mm_accdrv_process 76910 16.1 1.172 1.829 3.185 4.473 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.170 4.294 calculate_rho_elec 119 8.7 0.011 0.016 4.169 4.294 multiply_cannon_metrocomm1 54864 15.5 0.053 0.060 1.882 3.585 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.471 3.559 rs_pw_transfer 974 11.9 0.012 0.014 3.049 3.149 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.870 3.054 apply_single 119 13.6 0.000 0.000 2.870 3.054 calculate_dm_sparse 119 9.5 0.000 0.000 2.890 3.030 ot_diis_step 108 11.5 0.006 0.006 2.680 2.681 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.618 2.618 jit_kernel_multiply 13 15.8 1.950 2.551 1.950 2.551 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.451 2.531 calculate_first_density_matrix 1 7.0 0.002 0.002 2.496 2.499 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.391 2.392 density_rs2pw 119 9.7 0.003 0.004 2.295 2.372 cp_fm_redistribute_end 50 14.0 2.171 2.368 2.175 2.369 cp_fm_diag_elpa_base 50 14.0 0.192 2.321 0.193 2.334 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.258 2.261 acc_transpose_blocks 54864 15.5 0.226 0.245 1.731 2.170 grid_integrate_task_list 119 12.3 2.007 2.109 2.007 2.109 wfi_extrapolate 11 7.9 0.001 0.001 2.092 2.092 potential_pw2rs 119 12.3 0.004 0.004 2.025 2.045 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.986 2.041 init_scf_loop 11 6.9 0.000 0.000 2.012 2.012 mp_sum_d 4129 12.0 1.329 1.982 1.329 1.982 pw_transfer 1439 11.6 0.052 0.054 1.681 1.756 make_m2s 4572 13.5 0.054 0.056 1.686 1.735 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.607 1.683 make_images 4572 14.5 0.133 0.139 1.603 1.651 mp_alltoall_d11v 2130 13.8 1.319 1.448 1.319 1.448 fft3d_ps 1201 14.6 0.360 0.461 1.381 1.446 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.381 1.404 grid_collocate_task_list 119 9.7 1.286 1.348 1.286 1.348 fft_wrap_pw1pw2_140 487 13.2 0.083 0.097 1.234 1.314 mp_waitany 12084 13.8 1.128 1.252 1.128 1.252 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.751 1.162 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.122000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 486.440960E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 2622484. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.034 38.549 38.550 qs_mol_dyn_low 1 2.0 0.003 0.004 38.331 38.339 qs_forces 11 3.9 0.002 0.003 38.265 38.267 qs_energies 11 4.9 0.002 0.008 36.573 36.577 scf_env_do_scf 11 5.9 0.001 0.001 31.407 31.407 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.802 28.803 dbcsr_multiply_generic 2286 12.5 0.100 0.104 21.397 21.768 qs_scf_new_mos 108 7.5 0.001 0.001 19.789 20.040 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.788 20.039 ot_scf_mini 108 9.5 0.003 0.003 18.889 19.065 velocity_verlet 10 3.0 0.002 0.002 18.395 18.396 multiply_cannon 2286 13.5 0.208 0.216 16.336 17.933 multiply_cannon_loop 2286 14.5 0.911 0.987 15.204 16.684 ot_mini 108 10.5 0.001 0.001 11.832 12.068 mp_waitall_1 217478 16.2 6.085 11.275 6.085 11.275 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.164 9.584 qs_ot_get_derivative 108 11.5 0.001 0.001 9.369 9.546 multiply_cannon_multrec 27432 15.5 1.973 4.574 5.863 8.766 rebuild_ks_matrix 119 8.3 0.000 0.000 7.176 7.327 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.175 7.326 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.334 6.471 dbcsr_mm_accdrv_process 47894 16.0 2.998 5.157 3.820 5.652 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.612 4.459 qs_ot_get_p 119 10.4 0.001 0.001 4.166 4.396 sum_up_and_integrate 119 10.3 0.015 0.016 4.196 4.201 integrate_v_rspace 119 11.3 0.002 0.002 4.181 4.187 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.053 4.133 apply_single 119 13.6 0.000 0.000 3.053 4.133 mp_sum_l 7207 12.9 2.082 4.046 2.082 4.046 init_scf_run 11 5.9 0.000 0.001 3.899 3.900 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.899 3.900 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.654 3.695 calculate_rho_elec 119 8.7 0.021 0.024 3.654 3.694 multiply_cannon_sync_h2d 27432 15.5 2.180 2.824 2.180 2.824 rs_pw_transfer 974 11.9 0.010 0.011 2.688 2.786 make_m2s 4572 13.5 0.052 0.054 2.534 2.778 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.684 2.702 make_images 4572 14.5 0.201 0.238 2.445 2.686 init_scf_loop 11 6.9 0.000 0.002 2.578 2.581 ot_diis_step 108 11.5 0.011 0.014 2.413 2.414 calculate_first_density_matrix 1 7.0 0.001 0.001 2.375 2.377 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.246 2.246 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.142 2.234 calculate_dm_sparse 119 9.5 0.001 0.001 2.044 2.119 density_rs2pw 119 9.7 0.004 0.004 2.022 2.119 potential_pw2rs 119 12.3 0.006 0.006 1.953 1.961 grid_integrate_task_list 119 12.3 1.830 1.938 1.830 1.938 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.925 1.928 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.905 1.906 cp_fm_redistribute_end 50 14.0 1.572 1.881 1.575 1.883 cp_fm_diag_elpa_base 50 14.0 0.299 1.825 0.306 1.855 pw_transfer 1439 11.6 0.063 0.067 1.769 1.798 jit_kernel_multiply 9 16.1 0.769 1.787 0.769 1.787 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.713 1.753 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.680 1.712 prepare_preconditioner 11 7.9 0.000 0.000 1.636 1.664 make_preconditioner 11 8.9 0.000 0.000 1.636 1.664 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.530 1.586 make_images_data 4572 15.5 0.044 0.051 1.150 1.579 acc_transpose_blocks 27432 15.5 0.108 0.113 1.190 1.482 wfi_extrapolate 11 7.9 0.001 0.001 1.471 1.471 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.003 1.460 fft3d_ps 1201 14.6 0.500 0.554 1.386 1.415 mp_alltoall_d11v 2130 13.8 1.226 1.336 1.226 1.336 grid_collocate_task_list 119 9.7 1.238 1.330 1.238 1.330 mp_allgather_i34 2286 14.5 0.575 1.328 0.575 1.328 fft_wrap_pw1pw2_140 487 13.2 0.077 0.084 1.293 1.324 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.266 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.183 1.227 mp_sum_d 4129 12.0 0.595 1.033 0.595 1.033 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.986 0.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.899 0.913 acc_transpose_blocks_kernels 27432 16.5 0.181 0.268 0.659 0.867 make_images_sizes 4572 15.5 0.005 0.005 0.564 0.803 mp_alltoall_i44 4572 16.5 0.560 0.799 0.560 0.799 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.605 0.748 0.784 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.550000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.727273, yerr=1.813631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 524.996608E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.033 32.055 32.056 qs_mol_dyn_low 1 2.0 0.003 0.005 31.728 31.736 qs_forces 11 3.9 0.002 0.004 31.665 31.666 qs_energies 11 4.9 0.002 0.005 30.099 30.102 scf_env_do_scf 11 5.9 0.001 0.001 25.315 25.316 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.737 22.738 dbcsr_multiply_generic 2286 12.5 0.093 0.099 16.300 16.402 velocity_verlet 10 3.0 0.002 0.002 15.145 15.147 qs_scf_new_mos 108 7.5 0.001 0.001 14.709 14.729 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.708 14.728 ot_scf_mini 108 9.5 0.002 0.003 13.989 14.001 multiply_cannon 2286 13.5 0.195 0.203 12.989 13.772 multiply_cannon_loop 2286 14.5 0.642 0.671 12.175 12.966 ot_mini 108 10.5 0.001 0.001 8.685 8.697 qs_ot_get_derivative 108 11.5 0.001 0.001 7.188 7.200 multiply_cannon_multrec 18288 15.5 1.963 2.914 6.747 7.023 rebuild_ks_matrix 119 8.3 0.000 0.000 6.384 6.394 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.383 6.394 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.645 5.655 dbcsr_mm_accdrv_process 38222 16.0 4.069 5.211 4.700 5.574 sum_up_and_integrate 119 10.3 0.017 0.018 3.995 3.999 integrate_v_rspace 119 11.3 0.002 0.003 3.977 3.984 mp_waitall_1 169478 16.3 2.856 3.754 2.856 3.754 init_scf_run 11 5.9 0.000 0.001 3.508 3.508 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.507 3.508 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.659 3.316 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.256 3.263 calculate_rho_elec 119 8.7 0.030 0.031 3.255 3.263 qs_ot_get_p 119 10.4 0.001 0.001 3.147 3.168 init_scf_loop 11 6.9 0.000 0.002 2.562 2.563 rs_pw_transfer 974 11.9 0.009 0.010 2.431 2.552 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.071 2.356 apply_single 119 13.6 0.000 0.000 2.071 2.356 calculate_first_density_matrix 1 7.0 0.001 0.001 2.289 2.290 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.410 2.289 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.080 2.085 density_rs2pw 119 9.7 0.003 0.004 1.854 1.967 make_m2s 4572 13.5 0.044 0.046 1.794 1.950 grid_integrate_task_list 119 12.3 1.796 1.900 1.796 1.900 make_images 4572 14.5 0.192 0.204 1.709 1.863 calculate_dm_sparse 119 9.5 0.001 0.001 1.808 1.821 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.816 1.817 potential_pw2rs 119 12.3 0.007 0.008 1.789 1.800 prepare_preconditioner 11 7.9 0.000 0.000 1.763 1.766 make_preconditioner 11 8.9 0.000 0.002 1.763 1.766 pw_transfer 1439 11.6 0.063 0.066 1.709 1.721 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.716 1.719 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.619 1.702 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.620 1.634 multiply_cannon_sync_h2d 18288 15.5 1.412 1.626 1.412 1.626 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.578 1.579 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.559 1.565 cp_fm_redistribute_end 50 14.0 1.170 1.554 1.171 1.555 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.540 1.547 cp_fm_diag_elpa_base 50 14.0 0.367 1.489 0.381 1.529 jit_kernel_multiply 8 16.0 0.579 1.487 0.579 1.487 ot_diis_step 108 11.5 0.012 0.014 1.477 1.477 mp_sum_l 7207 12.9 1.133 1.454 1.133 1.454 fft3d_ps 1201 14.6 0.506 0.523 1.306 1.318 grid_collocate_task_list 119 9.7 1.204 1.289 1.204 1.289 fft_wrap_pw1pw2_140 487 13.2 0.088 0.091 1.272 1.286 acc_transpose_blocks 18288 15.5 0.076 0.078 1.231 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.181 1.187 wfi_extrapolate 11 7.9 0.001 0.001 1.169 1.169 qs_energies_init_hamiltonians 11 5.9 0.013 0.014 1.046 1.047 make_images_data 4572 15.5 0.044 0.048 0.783 0.965 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.876 0.895 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.678 0.879 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.808 0.810 acc_transpose_blocks_kernels 18288 16.5 0.208 0.217 0.792 0.802 mp_alltoall_d11v 2130 13.8 0.689 0.797 0.689 0.797 cp_fm_cholesky_invert 11 10.9 0.750 0.754 0.750 0.754 rs_pw_transfer_RS2PW_140 130 11.5 0.176 0.181 0.619 0.745 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.652 0.727 mp_waitany 9880 13.7 0.565 0.719 0.565 0.719 mp_alltoall_z22v 1201 16.6 0.644 0.712 0.644 0.712 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.603 0.650 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.056000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.727273, yerr=3.956374 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 560.439296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.037 35.809 35.810 qs_mol_dyn_low 1 2.0 0.003 0.004 35.552 35.560 qs_forces 11 3.9 0.002 0.003 35.487 35.488 qs_energies 11 4.9 0.003 0.012 33.770 33.776 scf_env_do_scf 11 5.9 0.000 0.001 28.629 28.630 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.963 24.965 dbcsr_multiply_generic 2286 12.5 0.100 0.104 18.377 18.492 velocity_verlet 10 3.0 0.002 0.002 18.203 18.205 qs_scf_new_mos 108 7.5 0.001 0.001 16.610 16.673 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.610 16.673 ot_scf_mini 108 9.5 0.002 0.003 15.661 15.715 multiply_cannon 2286 13.5 0.229 0.260 14.433 14.972 multiply_cannon_loop 2286 14.5 0.944 0.974 13.421 13.829 ot_mini 108 10.5 0.001 0.002 9.517 9.590 multiply_cannon_multrec 27432 15.5 2.328 3.113 8.577 8.954 qs_ot_get_derivative 108 11.5 0.001 0.001 7.671 7.726 dbcsr_mm_accdrv_process 47916 15.9 5.376 7.204 6.155 7.369 rebuild_ks_matrix 119 8.3 0.000 0.000 6.597 6.649 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.596 6.648 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.861 5.908 sum_up_and_integrate 119 10.3 0.020 0.023 3.844 3.853 integrate_v_rspace 119 11.3 0.002 0.003 3.823 3.833 init_scf_run 11 5.9 0.000 0.001 3.740 3.741 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.740 3.740 init_scf_loop 11 6.9 0.000 0.002 3.635 3.639 qs_ot_get_p 119 10.4 0.001 0.001 3.522 3.602 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.425 3.459 calculate_rho_elec 119 8.7 0.040 0.046 3.425 3.459 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.768 3.240 mp_waitall_1 145218 16.4 2.300 2.945 2.300 2.945 prepare_preconditioner 11 7.9 0.000 0.000 2.744 2.752 make_preconditioner 11 8.9 0.004 0.028 2.744 2.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.326 2.667 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.133 2.627 apply_single 119 13.6 0.000 0.000 2.133 2.627 make_m2s 4572 13.5 0.054 0.056 2.370 2.514 make_images 4572 14.5 0.274 0.335 2.262 2.404 rs_pw_transfer 974 11.9 0.009 0.010 2.231 2.380 calculate_first_density_matrix 1 7.0 0.001 0.002 2.316 2.318 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.124 2.134 calculate_dm_sparse 119 9.5 0.000 0.001 2.040 2.092 density_rs2pw 119 9.7 0.003 0.003 1.913 2.036 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.960 1.988 grid_integrate_task_list 119 12.3 1.814 1.904 1.814 1.904 pw_transfer 1439 11.6 0.063 0.067 1.810 1.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.838 1.839 jit_kernel_multiply 10 16.3 0.717 1.825 0.717 1.825 ot_diis_step 108 11.5 0.013 0.018 1.804 1.805 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.791 1.792 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.721 1.756 mp_sum_l 7207 12.9 1.155 1.674 1.155 1.674 potential_pw2rs 119 12.3 0.009 0.010 1.645 1.653 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.638 1.652 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.518 1.518 cp_fm_redistribute_end 50 14.0 0.995 1.481 0.997 1.483 acc_transpose_blocks 27432 15.5 0.113 0.116 1.450 1.472 cp_fm_diag_elpa_base 50 14.0 0.461 1.411 0.482 1.451 fft3d_ps 1201 14.6 0.532 0.585 1.399 1.427 fft_wrap_pw1pw2_140 487 13.2 0.087 0.095 1.379 1.413 wfi_extrapolate 11 7.9 0.001 0.001 1.374 1.374 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.758 1.299 grid_collocate_task_list 119 9.7 1.222 1.287 1.222 1.287 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.213 1.222 cp_fm_upper_to_full 72 13.5 0.824 1.146 0.824 1.146 dbcsr_complete_redistribute 329 12.2 0.122 0.147 0.861 1.145 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.121 1.141 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.121 1.122 make_images_data 4572 15.5 0.044 0.048 0.931 1.096 multiply_cannon_sync_h2d 27432 15.5 0.980 1.039 0.980 1.039 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.808 1.036 mp_alltoall_d11v 2130 13.8 0.820 0.909 0.820 0.909 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.625 0.901 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.869 cp_fm_cholesky_invert 11 10.9 0.837 0.840 0.837 0.840 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 0.823 0.832 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.825 0.831 mp_alltoall_z22v 1201 16.6 0.749 0.772 0.749 0.772 mp_alltoall_i22 627 13.8 0.459 0.769 0.459 0.769 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.810000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.727273, yerr=4.308362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 596.959232E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.030 28.909 28.909 qs_mol_dyn_low 1 2.0 0.003 0.003 28.664 28.672 qs_forces 11 3.9 0.001 0.002 28.602 28.603 qs_energies 11 4.9 0.002 0.002 26.888 26.890 scf_env_do_scf 11 5.9 0.000 0.001 21.851 21.851 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.251 19.252 velocity_verlet 10 3.0 0.002 0.002 14.609 14.612 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.844 12.924 qs_scf_new_mos 108 7.5 0.001 0.001 11.510 11.533 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.509 11.532 ot_scf_mini 108 9.5 0.002 0.002 10.815 10.841 multiply_cannon 2286 13.5 0.230 0.239 10.084 10.555 multiply_cannon_loop 2286 14.5 0.333 0.346 9.102 9.308 multiply_cannon_multrec 9144 15.5 1.686 1.941 6.096 6.293 ot_mini 108 10.5 0.001 0.001 6.080 6.108 rebuild_ks_matrix 119 8.3 0.000 0.000 5.888 5.915 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.888 5.914 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.252 5.275 qs_ot_get_derivative 108 11.5 0.001 0.001 4.745 4.771 dbcsr_mm_accdrv_process 12550 15.8 3.230 4.385 4.308 4.427 sum_up_and_integrate 119 10.3 0.022 0.023 3.602 3.606 integrate_v_rspace 119 11.3 0.003 0.003 3.579 3.584 init_scf_run 11 5.9 0.000 0.001 3.579 3.579 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.579 3.579 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.327 3.333 calculate_rho_elec 119 8.7 0.059 0.061 3.327 3.333 qs_ot_get_p 119 10.4 0.001 0.001 2.926 2.955 init_scf_loop 11 6.9 0.000 0.000 2.575 2.577 calculate_first_density_matrix 1 7.0 0.000 0.001 2.390 2.391 mp_waitall_1 121218 16.5 1.846 2.332 1.846 2.332 make_m2s 4572 13.5 0.035 0.036 1.879 2.077 make_images 4572 14.5 0.269 0.304 1.789 1.986 grid_integrate_task_list 119 12.3 1.847 1.933 1.847 1.933 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.900 1.903 rs_pw_transfer 974 11.9 0.008 0.008 1.815 1.891 jit_kernel_multiply 9 15.9 1.040 1.864 1.040 1.864 prepare_preconditioner 11 7.9 0.000 0.000 1.832 1.837 make_preconditioner 11 8.9 0.000 0.000 1.832 1.837 calculate_dm_sparse 119 9.5 0.000 0.000 1.804 1.822 density_rs2pw 119 9.7 0.003 0.004 1.730 1.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.791 1.793 pw_transfer 1439 11.6 0.063 0.065 1.743 1.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.721 1.747 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.693 1.693 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.672 1.685 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.654 1.662 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.612 1.623 potential_pw2rs 119 12.3 0.010 0.011 1.405 1.408 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.382 1.383 grid_collocate_task_list 119 9.7 1.272 1.369 1.272 1.369 cp_fm_redistribute_end 50 14.0 0.684 1.352 0.685 1.353 cp_fm_diag_elpa_base 50 14.0 0.621 1.276 0.666 1.333 fft3d_ps 1201 14.6 0.536 0.550 1.318 1.326 ot_diis_step 108 11.5 0.013 0.013 1.319 1.319 fft_wrap_pw1pw2_140 487 13.2 0.084 0.088 1.307 1.318 qs_energies_init_hamiltonians 11 5.9 0.015 0.016 1.234 1.235 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.210 1.224 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.211 1.217 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.180 1.200 apply_single 119 13.6 0.000 0.000 1.180 1.200 wfi_extrapolate 11 7.9 0.001 0.001 1.142 1.143 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.830 1.114 make_images_data 4572 15.5 0.038 0.042 0.865 1.107 acc_transpose_blocks 9144 15.5 0.039 0.040 1.025 1.033 cp_fm_cholesky_invert 11 10.9 0.933 0.936 0.933 0.936 mp_alltoall_d11v 2130 13.8 0.846 0.931 0.846 0.931 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.916 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.783 0.787 multiply_cannon_sync_h2d 9144 15.5 0.707 0.777 0.707 0.777 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.761 0.765 mp_allgather_i34 2286 14.5 0.315 0.761 0.315 0.761 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.750 0.758 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.673 0.721 mp_alltoall_z22v 1201 16.6 0.656 0.690 0.656 0.690 jit_kernel_transpose 5 15.6 0.666 0.669 0.666 0.669 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.334 0.640 dbcsr_complete_redistribute 329 12.2 0.160 0.167 0.562 0.594 mp_sum_l 7207 12.9 0.453 0.588 0.453 0.588 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.909000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.909091, yerr=3.800826 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 740.044800E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.037 40.943 40.943 qs_mol_dyn_low 1 2.0 0.003 0.003 40.697 40.704 qs_forces 11 3.9 0.002 0.004 40.630 40.633 qs_energies 11 4.9 0.001 0.001 38.675 38.680 scf_env_do_scf 11 5.9 0.001 0.001 32.901 32.901 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.974 24.975 velocity_verlet 10 3.0 0.002 0.002 22.988 22.994 dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.550 17.735 qs_scf_new_mos 108 7.5 0.001 0.001 16.020 16.113 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.020 16.112 ot_scf_mini 108 9.5 0.002 0.002 14.939 15.035 multiply_cannon 2286 13.5 0.305 0.316 13.597 14.528 multiply_cannon_loop 2286 14.5 0.345 0.353 12.324 13.204 ot_mini 108 10.5 0.001 0.001 8.816 8.931 multiply_cannon_multrec 9144 15.5 3.377 4.965 8.512 8.619 init_scf_loop 11 6.9 0.000 0.000 7.898 7.899 rebuild_ks_matrix 119 8.3 0.000 0.000 6.916 7.055 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.916 7.054 prepare_preconditioner 11 7.9 0.000 0.000 6.972 6.985 make_preconditioner 11 8.9 0.000 0.000 6.972 6.985 qs_ot_get_derivative 108 11.5 0.001 0.001 6.792 6.886 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.534 6.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.248 6.374 dbcsr_mm_accdrv_process 12550 15.8 3.980 5.605 5.010 6.359 cp_fm_upper_to_full 72 14.2 3.132 4.515 3.132 4.515 init_scf_run 11 5.9 0.000 0.001 3.729 3.729 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.729 3.729 sum_up_and_integrate 119 10.3 0.038 0.039 3.710 3.718 integrate_v_rspace 119 11.3 0.003 0.003 3.672 3.679 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.669 3.677 calculate_rho_elec 119 8.7 0.118 0.121 3.668 3.677 mp_waitall_1 97218 16.6 2.669 3.597 2.669 3.597 qs_ot_get_p 119 10.4 0.001 0.001 3.352 3.495 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.509 2.912 dbcsr_complete_redistribute 329 12.2 0.287 0.292 1.997 2.802 make_m2s 4572 13.5 0.038 0.038 2.371 2.555 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.675 2.479 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.156 2.459 apply_single 119 13.6 0.000 0.000 2.155 2.458 make_images 4572 14.5 0.352 0.378 2.249 2.433 calculate_first_density_matrix 1 7.0 0.001 0.001 2.342 2.343 mp_alltoall_i22 627 13.8 1.460 2.254 1.460 2.254 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.432 2.229 calculate_dm_sparse 119 9.5 0.000 0.000 2.171 2.190 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.335 2.188 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.058 2.059 pw_transfer 1439 11.6 0.067 0.068 2.050 2.053 grid_integrate_task_list 119 12.3 2.028 2.052 2.028 2.052 ot_diis_step 108 11.5 0.014 0.014 1.997 1.997 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 1.954 1.958 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.927 1.927 mp_sum_l 7207 12.9 1.058 1.849 1.058 1.849 density_rs2pw 119 9.7 0.003 0.003 1.817 1.835 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.775 1.776 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 1.767 1.771 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.699 1.747 jit_kernel_multiply 10 15.5 1.003 1.727 1.003 1.727 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.646 1.659 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.609 1.612 fft3d_ps 1201 14.6 0.567 0.576 1.588 1.591 cp_fm_cholesky_invert 11 10.9 1.580 1.583 1.580 1.583 rs_pw_transfer 974 11.9 0.009 0.009 1.487 1.507 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.496 1.497 cp_fm_diag_elpa_base 50 14.0 1.351 1.404 1.494 1.495 grid_collocate_task_list 119 9.7 1.465 1.477 1.465 1.477 make_images_data 4572 15.5 0.042 0.045 1.143 1.378 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.122 1.370 wfi_extrapolate 11 7.9 0.001 0.001 1.331 1.331 potential_pw2rs 119 12.3 0.014 0.014 1.270 1.271 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.254 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.152 1.174 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.103 1.120 multiply_cannon_sync_h2d 9144 15.5 1.041 1.044 1.041 1.044 mp_alltoall_d11v 2130 13.8 1.006 1.040 1.006 1.040 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.977 1.023 acc_transpose_blocks 9144 15.5 0.039 0.040 0.941 0.964 qs_create_task_list 11 7.9 0.001 0.001 0.941 0.951 generate_qs_task_list 11 8.9 0.373 0.392 0.941 0.950 mp_alltoall_z22v 1201 16.6 0.885 0.899 0.885 0.899 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.880 0.892 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.943000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=699.818182, yerr=13.502984 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 499.290112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1034236. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.042 82.708 82.710 qs_mol_dyn_low 1 2.0 0.004 0.006 82.397 82.407 qs_forces 11 3.9 0.003 0.008 82.320 82.323 qs_energies 11 4.9 0.002 0.010 79.453 79.469 scf_env_do_scf 11 5.9 0.000 0.001 70.534 70.537 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.929 64.930 dbcsr_multiply_generic 2055 12.4 0.105 0.107 52.115 52.295 qs_scf_new_mos 99 7.5 0.000 0.001 47.843 47.991 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.843 47.990 ot_scf_mini 99 9.5 0.002 0.003 45.474 45.581 multiply_cannon 2055 13.4 0.177 0.181 42.627 43.325 multiply_cannon_loop 2055 14.4 1.574 1.615 41.675 42.420 velocity_verlet 10 3.0 0.001 0.003 41.913 41.914 ot_mini 99 10.5 0.001 0.001 27.678 27.771 qs_ot_get_derivative 99 11.5 0.001 0.002 20.887 20.984 multiply_cannon_multrec 49320 15.4 12.136 12.819 17.197 17.907 rebuild_ks_matrix 110 8.3 0.000 0.000 14.583 14.759 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.015 14.582 14.758 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.806 12.974 mp_waitall_1 241148 16.1 11.656 12.397 11.656 12.397 multiply_cannon_sync_h2d 49320 15.4 9.996 10.586 9.996 10.586 qs_ot_get_p 110 10.4 0.001 0.001 9.288 9.404 multiply_cannon_metrocomm3 49320 15.4 0.076 0.081 6.994 8.143 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.091 7.619 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.133 7.593 apply_single 110 13.6 0.000 0.001 7.133 7.593 sum_up_and_integrate 110 10.3 0.023 0.030 7.171 7.185 integrate_v_rspace 110 11.3 0.002 0.004 7.148 7.167 init_scf_run 11 5.9 0.000 0.001 6.812 6.812 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.812 6.812 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.668 6.730 ot_diis_step 99 11.5 0.006 0.009 6.508 6.509 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.248 6.391 calculate_rho_elec 110 8.6 0.020 0.024 6.248 6.391 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.060 6.085 mp_sum_l 6514 12.8 5.204 5.888 5.204 5.888 init_scf_loop 11 6.9 0.001 0.005 5.578 5.581 dbcsr_mm_accdrv_process 87628 16.1 2.066 2.175 4.940 5.243 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.038 5.039 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.554 4.555 cp_fm_redistribute_end 48 14.0 3.967 4.529 3.972 4.530 cp_fm_diag_elpa_base 48 14.0 0.552 4.434 0.556 4.458 rs_pw_transfer 902 11.9 0.012 0.014 4.111 4.333 wfi_extrapolate 11 7.9 0.001 0.003 3.998 3.998 make_m2s 4110 13.4 0.061 0.066 3.833 3.934 make_images 4110 14.4 0.178 0.193 3.737 3.843 calculate_dm_sparse 110 9.5 0.001 0.001 3.748 3.838 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.638 3.669 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.579 3.582 density_rs2pw 110 9.6 0.004 0.004 3.333 3.553 grid_integrate_task_list 110 12.3 3.261 3.396 3.261 3.396 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.339 3.385 prepare_preconditioner 11 7.9 0.000 0.000 3.338 3.367 make_preconditioner 11 8.9 0.000 0.002 3.338 3.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.233 3.280 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.123 3.161 pw_transfer 1331 11.6 0.054 0.063 2.805 2.870 potential_pw2rs 110 12.3 0.006 0.007 2.790 2.811 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.713 2.782 calculate_first_density_matrix 1 7.0 0.001 0.005 2.729 2.731 jit_kernel_multiply 13 15.9 2.591 2.687 2.591 2.687 mp_alltoall_d11v 2046 13.8 2.064 2.587 2.064 2.587 fft_wrap_pw1pw2_140 451 13.1 0.170 0.188 2.291 2.362 fft3d_ps 1111 14.6 0.752 0.838 2.250 2.311 acc_transpose_blocks 49320 15.4 0.214 0.226 2.201 2.287 grid_collocate_task_list 110 9.6 2.089 2.209 2.089 2.209 mp_waitany 14300 13.8 1.769 2.098 1.769 2.098 mp_sum_d 3883 11.9 1.524 1.988 1.524 1.988 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.918 1.933 make_images_data 4110 15.4 0.043 0.046 1.744 1.875 cp_fm_cholesky_invert 11 10.9 1.842 1.845 1.842 1.845 hybrid_alltoall_any 4261 16.3 0.082 0.484 1.521 1.793 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.660 1.687 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.710000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=474.909091, yerr=2.234219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 585.469952E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2609015. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.084 69.484 69.485 qs_mol_dyn_low 1 2.0 0.004 0.012 69.093 69.124 qs_forces 11 3.9 0.007 0.018 69.013 69.015 qs_energies 11 4.9 0.002 0.007 65.674 65.681 scf_env_do_scf 11 5.9 0.001 0.001 57.020 57.023 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.104 49.105 dbcsr_multiply_generic 2055 12.4 0.114 0.120 37.785 37.949 velocity_verlet 10 3.0 0.001 0.002 36.587 36.589 qs_scf_new_mos 99 7.5 0.001 0.001 32.893 33.014 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.892 33.013 multiply_cannon 2055 13.4 0.221 0.242 30.972 31.848 ot_scf_mini 99 9.5 0.003 0.004 31.234 31.365 multiply_cannon_loop 2055 14.4 0.938 0.957 29.641 30.572 ot_mini 99 10.5 0.001 0.001 18.441 18.576 multiply_cannon_multrec 24660 15.4 7.626 9.089 13.828 15.525 rebuild_ks_matrix 110 8.3 0.000 0.000 13.811 13.912 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.017 13.811 13.911 qs_ot_get_derivative 99 11.5 0.001 0.002 12.670 12.804 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.172 12.256 mp_waitall_1 186928 16.3 7.975 10.290 7.975 10.290 multiply_cannon_sync_h2d 24660 15.4 6.947 8.095 6.947 8.095 init_scf_loop 11 6.9 0.000 0.002 7.874 7.875 multiply_cannon_metrocomm3 24660 15.4 0.071 0.072 5.154 7.744 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.477 7.184 apply_single 110 13.6 0.000 0.001 6.477 7.183 sum_up_and_integrate 110 10.3 0.029 0.035 6.730 6.741 integrate_v_rspace 110 11.3 0.002 0.003 6.701 6.714 dbcsr_mm_accdrv_process 52282 16.1 4.742 5.424 6.041 6.324 qs_ot_get_p 110 10.4 0.001 0.001 6.132 6.288 init_scf_run 11 5.9 0.000 0.001 6.192 6.193 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.192 6.192 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.029 6.042 calculate_rho_elec 110 8.6 0.039 0.047 6.029 6.042 prepare_preconditioner 11 7.9 0.000 0.000 5.812 5.829 make_preconditioner 11 8.9 0.000 0.001 5.812 5.829 ot_diis_step 99 11.5 0.011 0.013 5.719 5.720 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.385 5.543 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.737 5.463 make_m2s 4110 13.4 0.057 0.060 4.273 4.715 make_images 4110 14.4 0.400 0.444 4.164 4.601 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.145 4.171 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.700 3.700 rs_pw_transfer 902 11.9 0.012 0.013 3.384 3.647 pw_transfer 1331 11.6 0.067 0.072 3.425 3.585 density_rs2pw 110 9.6 0.004 0.004 3.313 3.532 wfi_extrapolate 11 7.9 0.001 0.002 3.522 3.522 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.314 3.474 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.310 3.381 grid_integrate_task_list 110 12.3 3.138 3.307 3.138 3.307 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.280 3.282 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.109 3.111 cp_fm_redistribute_end 48 14.0 2.319 3.083 2.320 3.083 cp_fm_diag_elpa_base 48 14.0 0.728 2.962 0.759 3.044 calculate_dm_sparse 110 9.5 0.001 0.001 2.959 2.996 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.888 2.930 fft_wrap_pw1pw2_140 451 13.1 0.201 0.217 2.715 2.871 fft3d_ps 1111 14.6 1.072 1.270 2.671 2.818 make_images_data 4110 15.4 0.047 0.051 2.346 2.779 cp_fm_cholesky_invert 11 10.9 2.714 2.720 2.714 2.720 mp_sum_l 6514 12.8 1.938 2.713 1.938 2.713 hybrid_alltoall_any 4261 16.3 0.101 0.437 2.042 2.689 potential_pw2rs 110 12.3 0.009 0.009 2.617 2.641 calculate_first_density_matrix 1 7.0 0.001 0.003 2.581 2.584 mp_alltoall_d11v 2046 13.8 1.843 2.293 1.843 2.293 grid_collocate_task_list 110 9.6 2.120 2.249 2.120 2.249 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.004 2.025 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.925 1.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.804 1.818 mp_allgather_i34 2055 14.4 0.661 1.607 0.661 1.607 multiply_cannon_metrocomm4 22605 15.4 0.074 0.077 0.814 1.606 jit_kernel_multiply 8 16.4 0.946 1.595 0.946 1.595 acc_transpose_blocks 24660 15.4 0.108 0.111 1.535 1.559 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.540 1.554 dbcsr_complete_redistribute 325 12.2 0.248 0.353 1.264 1.535 mp_irecv_dv 57340 16.2 0.689 1.487 0.689 1.487 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.369 1.475 cp_fm_cholesky_decompose 22 10.9 1.445 1.452 1.445 1.452 mp_alltoall_z22v 1111 16.6 1.330 1.430 1.330 1.430 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.485000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=553.363636, yerr=6.812725 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 658.870272E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.107 60.302 60.303 qs_mol_dyn_low 1 2.0 0.003 0.005 59.858 59.868 qs_forces 11 3.9 0.004 0.012 59.783 59.784 qs_energies 11 4.9 0.004 0.026 56.590 56.597 scf_env_do_scf 11 5.9 0.001 0.001 48.382 48.382 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.633 39.642 velocity_verlet 10 3.0 0.001 0.002 32.656 32.658 dbcsr_multiply_generic 2055 12.4 0.107 0.113 28.312 28.550 qs_scf_new_mos 99 7.5 0.001 0.001 25.022 25.116 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.021 25.116 ot_scf_mini 99 9.5 0.003 0.003 23.804 23.927 multiply_cannon 2055 13.4 0.212 0.220 22.017 23.158 multiply_cannon_loop 2055 14.4 0.623 0.635 20.781 21.942 ot_mini 99 10.5 0.001 0.001 13.525 13.649 rebuild_ks_matrix 110 8.3 0.000 0.000 12.217 12.368 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.216 12.367 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.809 10.951 multiply_cannon_multrec 16440 15.4 4.011 5.186 9.729 10.801 mp_waitall_1 146766 16.3 6.980 9.970 6.980 9.970 qs_ot_get_derivative 99 11.5 0.001 0.001 9.086 9.207 init_scf_loop 11 6.9 0.006 0.043 8.709 8.714 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.159 6.969 prepare_preconditioner 11 7.9 0.000 0.000 6.865 6.885 make_preconditioner 11 8.9 0.000 0.000 6.865 6.885 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.190 6.543 sum_up_and_integrate 110 10.3 0.033 0.034 6.503 6.516 integrate_v_rspace 110 11.3 0.002 0.003 6.470 6.483 dbcsr_mm_accdrv_process 34862 16.1 4.720 5.208 5.572 5.690 qs_ot_get_p 110 10.4 0.001 0.001 5.520 5.675 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.660 5.671 calculate_rho_elec 110 8.6 0.058 0.058 5.659 5.671 init_scf_run 11 5.9 0.000 0.001 5.608 5.610 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.607 5.610 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.956 5.359 apply_single 110 13.6 0.000 0.000 4.956 5.359 make_m2s 4110 13.4 0.050 0.052 4.140 4.528 make_images 4110 14.4 0.392 0.507 4.025 4.412 ot_diis_step 99 11.5 0.011 0.011 4.408 4.409 multiply_cannon_sync_h2d 16440 15.4 3.685 4.294 3.685 4.294 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.849 3.854 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.133 3.789 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.506 3.506 grid_integrate_task_list 110 12.3 3.181 3.404 3.181 3.404 rs_pw_transfer 902 11.9 0.011 0.011 3.074 3.234 pw_transfer 1331 11.6 0.066 0.075 3.171 3.177 density_rs2pw 110 9.6 0.004 0.004 2.952 3.124 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.060 3.068 wfi_extrapolate 11 7.9 0.001 0.001 3.030 3.031 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.965 2.966 cp_fm_redistribute_end 48 14.0 1.844 2.938 1.846 2.938 cp_fm_diag_elpa_base 48 14.0 1.029 2.802 1.088 2.905 make_images_data 4110 15.4 0.043 0.048 2.351 2.848 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.811 2.813 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.062 2.752 cp_fm_cholesky_invert 11 10.9 2.735 2.741 2.735 2.741 fft_wrap_pw1pw2_140 451 13.1 0.213 0.216 2.588 2.595 calculate_dm_sparse 110 9.5 0.001 0.001 2.494 2.529 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.468 2.516 calculate_first_density_matrix 1 7.0 0.003 0.014 2.492 2.497 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.334 2.405 fft3d_ps 1111 14.6 1.063 1.075 2.372 2.383 grid_collocate_task_list 110 9.6 2.171 2.373 2.171 2.373 potential_pw2rs 110 12.3 0.011 0.011 2.367 2.372 multiply_cannon_metrocomm4 14385 15.4 0.045 0.050 0.860 2.329 mp_irecv_dv 48980 15.7 0.790 2.208 0.790 2.208 mp_sum_l 6514 12.8 1.563 2.155 1.563 2.155 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.084 2.087 mp_alltoall_d11v 2046 13.8 1.757 2.043 1.757 2.043 dbcsr_complete_redistribute 325 12.2 0.323 0.351 1.490 1.947 cp_fm_upper_to_full 70 13.6 1.384 1.855 1.384 1.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.644 1.658 cp_fm_cholesky_decompose 22 10.9 1.619 1.641 1.619 1.641 mp_allgather_i34 2055 14.4 0.562 1.591 0.562 1.591 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.472 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.374 1.467 jit_kernel_multiply 8 17.0 0.462 1.466 0.462 1.466 copy_fm_to_dbcsr 174 11.2 0.001 0.002 0.995 1.439 mp_waitany 17072 13.8 1.260 1.438 1.260 1.438 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.277 1.287 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.176 1.272 acc_transpose_blocks 16440 15.4 0.073 0.075 1.228 1.242 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.303000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.909091, yerr=8.607128 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 741.990400E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.142 65.618 65.619 qs_mol_dyn_low 1 2.0 0.003 0.004 65.154 65.164 qs_forces 11 3.9 0.003 0.010 65.087 65.088 qs_energies 11 4.9 0.002 0.006 61.705 61.708 scf_env_do_scf 11 5.9 0.001 0.001 53.280 53.282 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 41.264 41.265 velocity_verlet 10 3.0 0.002 0.002 37.165 37.167 dbcsr_multiply_generic 2055 12.4 0.115 0.118 29.486 29.688 qs_scf_new_mos 99 7.5 0.001 0.001 26.747 26.881 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.747 26.880 ot_scf_mini 99 9.5 0.003 0.004 25.115 25.228 multiply_cannon 2055 13.4 0.243 0.266 22.426 23.268 multiply_cannon_loop 2055 14.4 0.888 0.917 20.914 21.528 ot_mini 99 10.5 0.001 0.002 14.284 14.415 multiply_cannon_multrec 24660 15.4 4.209 6.971 12.628 13.668 rebuild_ks_matrix 110 8.3 0.000 0.000 11.969 12.084 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 11.969 12.084 init_scf_loop 11 6.9 0.000 0.001 11.970 11.972 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.594 10.697 prepare_preconditioner 11 7.9 0.000 0.000 10.220 10.235 make_preconditioner 11 8.9 0.000 0.001 10.220 10.235 qs_ot_get_derivative 99 11.5 0.001 0.001 10.087 10.207 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.450 9.918 dbcsr_mm_accdrv_process 52304 16.0 7.041 8.492 8.270 9.222 mp_waitall_1 126806 16.4 4.390 6.482 4.390 6.482 sum_up_and_integrate 110 10.3 0.038 0.041 6.384 6.398 integrate_v_rspace 110 11.3 0.003 0.003 6.347 6.360 qs_ot_get_p 110 10.4 0.001 0.001 5.850 6.002 make_m2s 4110 13.4 0.059 0.060 5.387 5.782 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.704 5.712 calculate_rho_elec 110 8.6 0.077 0.081 5.703 5.711 make_images 4110 14.4 0.576 0.698 5.245 5.640 init_scf_run 11 5.9 0.000 0.001 5.562 5.563 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.562 5.562 cp_fm_upper_to_full 70 13.8 3.308 4.702 3.308 4.702 ot_diis_step 99 11.5 0.012 0.019 4.157 4.161 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.048 4.133 apply_single 110 13.6 0.000 0.000 4.047 4.132 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.980 3.994 dbcsr_complete_redistribute 325 12.2 0.418 0.467 2.739 3.876 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.485 3.486 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.372 3.421 grid_integrate_task_list 110 12.3 3.265 3.385 3.265 3.385 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.166 3.291 pw_transfer 1331 11.6 0.066 0.074 3.260 3.290 multiply_cannon_sync_h2d 24660 15.4 3.150 3.282 3.150 3.282 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.149 3.183 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.099 3.162 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.373 3.137 make_images_data 4110 15.4 0.045 0.049 2.631 3.058 density_rs2pw 110 9.6 0.004 0.004 2.882 3.051 hybrid_alltoall_any 4261 16.3 0.120 0.459 2.300 2.993 wfi_extrapolate 11 7.9 0.001 0.001 2.988 2.988 calculate_dm_sparse 110 9.5 0.001 0.001 2.926 2.951 cp_fm_cholesky_invert 11 10.9 2.941 2.949 2.941 2.949 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.890 2.892 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.761 2.869 rs_pw_transfer 902 11.9 0.010 0.011 2.678 2.861 cp_fm_redistribute_end 48 14.0 1.438 2.854 1.440 2.855 mp_alltoall_i22 605 13.7 1.667 2.853 1.667 2.853 cp_fm_diag_elpa_base 48 14.0 1.331 2.714 1.412 2.828 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.824 2.826 fft_wrap_pw1pw2_140 451 13.1 0.208 0.223 2.635 2.671 calculate_first_density_matrix 1 7.0 0.001 0.002 2.482 2.485 fft3d_ps 1111 14.6 1.064 1.106 2.445 2.472 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.435 2.468 grid_collocate_task_list 110 9.6 2.222 2.352 2.222 2.352 qs_energies_init_hamiltonians 11 5.9 0.046 0.050 2.324 2.325 potential_pw2rs 110 12.3 0.013 0.013 2.218 2.228 mp_alltoall_d11v 2046 13.8 1.800 1.982 1.800 1.982 jit_kernel_multiply 10 15.9 0.899 1.820 0.899 1.820 cp_fm_cholesky_decompose 22 10.9 1.753 1.797 1.753 1.797 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.721 1.752 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.600 1.706 mp_sum_l 6514 12.8 1.028 1.689 1.028 1.689 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.623 1.635 acc_transpose_blocks 24660 15.4 0.106 0.109 1.525 1.554 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.534 1.548 multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.849 1.531 mp_irecv_dv 62702 16.1 0.751 1.450 0.751 1.450 mp_allgather_i34 2055 14.4 0.616 1.399 0.616 1.399 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.235 1.335 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.619000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=699.818182, yerr=13.979324 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 835.366912E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.031 55.006 55.006 qs_mol_dyn_low 1 2.0 0.003 0.003 54.748 54.774 qs_forces 11 3.9 0.002 0.003 54.672 54.673 qs_energies 11 4.9 0.001 0.002 51.051 51.055 scf_env_do_scf 11 5.9 0.000 0.001 42.365 42.366 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.573 34.574 velocity_verlet 10 3.0 0.002 0.002 30.702 30.705 dbcsr_multiply_generic 2055 12.4 0.114 0.124 22.896 23.038 qs_scf_new_mos 99 7.5 0.001 0.001 20.479 20.516 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.479 20.515 ot_scf_mini 99 9.5 0.002 0.002 19.241 19.267 multiply_cannon 2055 13.4 0.247 0.266 17.449 18.797 multiply_cannon_loop 2055 14.4 0.324 0.336 16.097 16.438 rebuild_ks_matrix 110 8.3 0.000 0.000 11.472 11.493 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.472 11.493 ot_mini 99 10.5 0.001 0.001 10.368 10.394 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.211 10.232 multiply_cannon_multrec 8220 15.4 3.201 4.457 7.533 8.602 init_scf_loop 11 6.9 0.000 0.000 7.744 7.745 mp_waitall_1 106626 16.5 6.114 7.702 6.114 7.702 qs_ot_get_derivative 99 11.5 0.001 0.001 6.533 6.560 sum_up_and_integrate 110 10.3 0.048 0.049 6.191 6.205 integrate_v_rspace 110 11.3 0.003 0.003 6.143 6.157 prepare_preconditioner 11 7.9 0.000 0.000 6.112 6.117 make_preconditioner 11 8.9 0.000 0.000 6.112 6.117 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.695 5.773 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.612 5.625 calculate_rho_elec 110 8.6 0.115 0.116 5.611 5.624 init_scf_run 11 5.9 0.000 0.001 5.569 5.569 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.569 5.569 dbcsr_mm_accdrv_process 17442 15.9 2.938 4.032 4.202 5.114 qs_ot_get_p 110 10.4 0.001 0.001 4.963 4.994 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.062 4.507 make_m2s 4110 13.4 0.039 0.041 4.165 4.401 make_images 4110 14.4 0.634 0.691 4.034 4.267 ot_diis_step 99 11.5 0.012 0.012 3.814 3.814 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.729 3.753 apply_single 110 13.6 0.000 0.000 3.728 3.752 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.619 3.624 grid_integrate_task_list 110 12.3 3.368 3.504 3.368 3.504 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.313 3.313 pw_transfer 1331 11.6 0.066 0.071 3.205 3.215 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.094 3.107 multiply_cannon_sync_h2d 8220 15.4 2.905 3.003 2.905 3.003 cp_fm_cholesky_invert 11 10.9 2.978 2.983 2.978 2.983 density_rs2pw 110 9.6 0.004 0.004 2.669 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.781 2.782 cp_fm_redistribute_end 48 14.0 0.705 2.751 0.710 2.752 calculate_first_density_matrix 1 7.0 0.001 0.001 2.750 2.751 wfi_extrapolate 11 7.9 0.001 0.001 2.731 2.731 cp_fm_diag_elpa_base 48 14.0 1.857 2.555 2.033 2.717 make_images_data 4110 15.4 0.038 0.042 2.334 2.702 fft_wrap_pw1pw2_140 451 13.1 0.214 0.218 2.647 2.665 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.657 2.659 calculate_dm_sparse 110 9.5 0.001 0.001 2.601 2.635 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.271 2.617 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.587 2.588 grid_collocate_task_list 110 9.6 2.329 2.453 2.329 2.453 rs_pw_transfer 902 11.9 0.010 0.010 2.284 2.437 fft3d_ps 1111 14.6 1.114 1.164 2.350 2.370 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.225 2.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 1.992 potential_pw2rs 110 12.3 0.015 0.016 1.972 1.978 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.897 1.909 mp_alltoall_d11v 2046 13.8 1.638 1.857 1.638 1.857 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.797 1.813 cp_fm_cholesky_decompose 22 10.9 1.681 1.690 1.681 1.690 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.504 1.625 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.594 1.597 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.566 1.577 mp_allgather_i34 2055 14.4 0.535 1.571 0.535 1.571 dbcsr_complete_redistribute 325 12.2 0.558 0.582 1.454 1.542 jit_kernel_multiply 8 15.8 0.957 1.374 0.957 1.374 qs_create_task_list 11 7.9 0.001 0.001 1.225 1.323 generate_qs_task_list 11 8.9 0.379 0.447 1.224 1.322 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.786 1.237 mp_waitany 9240 13.8 1.037 1.197 1.037 1.197 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.156 1.178 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.483 1.154 mp_irecv_dv 24056 15.7 0.459 1.111 0.459 1.111 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.006000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=781.727273, yerr=15.679117 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 1.178440E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.066 84.942 84.942 qs_mol_dyn_low 1 2.0 0.003 0.003 84.599 84.608 qs_forces 11 3.9 0.002 0.003 84.406 84.407 qs_energies 11 4.9 0.002 0.002 80.375 80.380 scf_env_do_scf 11 5.9 0.001 0.001 70.537 70.537 velocity_verlet 10 3.0 0.002 0.002 54.529 54.551 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.110 42.111 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.307 28.381 init_scf_loop 11 6.9 0.000 0.000 28.354 28.355 prepare_preconditioner 11 7.9 0.000 0.000 26.416 26.422 make_preconditioner 11 8.9 0.000 0.000 26.416 26.422 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.493 25.910 qs_scf_new_mos 99 7.5 0.001 0.001 25.859 25.904 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.858 25.903 ot_scf_mini 99 9.5 0.002 0.002 24.148 24.191 multiply_cannon 2055 13.4 0.341 0.359 21.498 22.287 multiply_cannon_loop 2055 14.4 0.342 0.344 19.743 20.149 cp_fm_upper_to_full 70 14.2 12.650 18.312 12.650 18.312 ot_mini 99 10.5 0.001 0.001 13.484 13.521 rebuild_ks_matrix 110 8.3 0.001 0.001 13.132 13.149 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.132 13.149 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.947 11.964 dbcsr_complete_redistribute 325 12.2 1.015 1.051 7.505 10.706 multiply_cannon_multrec 8220 15.4 4.452 4.652 9.699 9.823 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.480 9.686 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.908 9.092 qs_ot_get_derivative 99 11.5 0.001 0.001 8.996 9.039 mp_alltoall_i22 605 13.7 5.539 8.750 5.539 8.750 mp_waitall_1 87304 16.6 7.604 8.421 7.604 8.421 sum_up_and_integrate 110 10.3 0.091 0.093 6.567 6.584 integrate_v_rspace 110 11.3 0.003 0.003 6.476 6.491 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.339 6.378 calculate_rho_elec 110 8.6 0.226 0.227 6.339 6.378 make_m2s 4110 13.4 0.043 0.044 5.131 5.595 init_scf_run 11 5.9 0.000 0.001 5.588 5.588 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.588 5.588 qs_ot_get_p 110 10.4 0.001 0.001 5.523 5.557 make_images 4110 14.4 0.880 0.929 4.944 5.408 dbcsr_mm_accdrv_process 11614 15.7 3.349 3.679 5.103 5.366 cp_fm_cholesky_invert 11 10.9 5.343 5.347 5.343 5.347 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.683 5.174 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.603 5.054 apply_single 110 13.6 0.000 0.000 4.603 5.054 ot_diis_step 99 11.5 0.015 0.015 4.466 4.466 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.019 4.026 multiply_cannon_sync_h2d 8220 15.4 3.951 3.958 3.951 3.958 pw_transfer 1331 11.6 0.073 0.073 3.778 3.784 grid_integrate_task_list 110 12.3 3.655 3.706 3.655 3.706 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.653 3.659 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.654 3.655 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.582 3.582 hybrid_alltoall_any 4261 16.3 0.256 0.552 2.723 3.445 make_images_data 4110 15.4 0.041 0.044 2.790 3.371 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.886 3.325 calculate_dm_sparse 110 9.5 0.001 0.001 3.132 3.168 wfi_extrapolate 11 7.9 0.001 0.001 3.168 3.168 fft_wrap_pw1pw2_140 451 13.1 0.224 0.225 3.154 3.162 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.042 3.042 cp_fm_diag_elpa_base 48 14.0 2.513 2.705 3.040 3.040 density_rs2pw 110 9.6 0.004 0.004 2.975 2.994 fft3d_ps 1111 14.6 1.266 1.272 2.854 2.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.826 2.828 grid_collocate_task_list 110 9.6 2.625 2.649 2.625 2.649 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.347 2.373 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.349 2.356 calculate_first_density_matrix 1 7.0 0.001 0.001 2.314 2.315 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.194 2.242 rs_pw_transfer 902 11.9 0.011 0.011 2.144 2.183 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.091 2.178 potential_pw2rs 110 12.3 0.021 0.021 2.080 2.083 cp_fm_cholesky_decompose 22 10.9 1.989 2.008 1.989 2.008 qs_create_task_list 11 7.9 0.004 0.005 1.905 1.947 generate_qs_task_list 11 8.9 0.738 0.792 1.901 1.943 jit_kernel_multiply 10 15.2 1.553 1.861 1.553 1.861 mp_alltoall_d11v 2046 13.8 1.778 1.830 1.778 1.830 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.788 1.790 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.716 1.732 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=84.942000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1113.636364, yerr=13.438565 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 1.103326E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 626.454528E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56379. MP_Allreduce 11323 782. MP_Sync 170 MP_Alltoall 2242 3003540. MP_ISendRecv 49020 18752. MP_Wait 67312 MP_comm_split 83 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.039 204.531 204.533 qs_mol_dyn_low 1 2.0 0.003 0.005 204.100 204.116 qs_forces 11 3.9 0.011 0.069 203.550 203.552 qs_energies 11 4.9 0.003 0.019 197.913 197.930 scf_env_do_scf 11 5.9 0.001 0.001 181.178 181.182 scf_env_do_scf_inner_loop 118 6.6 0.002 0.007 160.209 160.211 dbcsr_multiply_generic 2527 12.6 0.176 0.181 123.912 125.058 velocity_verlet 10 3.0 0.002 0.010 124.162 124.174 qs_scf_new_mos 118 7.6 0.001 0.001 120.393 120.751 qs_scf_loop_do_ot 118 8.6 0.001 0.001 120.392 120.751 ot_scf_mini 118 9.6 0.003 0.004 113.766 114.111 multiply_cannon 2527 13.6 0.240 0.248 101.184 104.255 multiply_cannon_loop 2527 14.6 2.108 2.211 98.933 101.684 ot_mini 118 10.6 0.001 0.002 65.330 65.679 multiply_cannon_multrec 60648 15.6 33.604 36.780 41.878 44.661 qs_ot_get_derivative 118 11.6 0.001 0.002 40.275 40.644 rebuild_ks_matrix 129 8.3 0.001 0.001 34.147 34.832 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.020 34.146 34.831 multiply_cannon_sync_h2d 60648 15.6 27.921 31.591 27.921 31.591 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.732 31.363 mp_waitall_1 293764 16.2 28.243 31.302 28.243 31.302 qs_ot_get_p 129 10.4 0.001 0.001 26.472 27.035 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.512 25.272 apply_single 129 13.6 0.001 0.001 24.512 25.272 ot_diis_step 118 11.6 0.008 0.010 24.720 24.722 init_scf_loop 11 6.9 0.000 0.001 20.891 20.893 qs_ot_p2m_diag 83 11.4 0.078 0.092 19.746 19.819 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.301 18.571 multiply_cannon_metrocomm3 60648 15.6 0.113 0.120 15.177 17.800 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.360 17.360 prepare_preconditioner 11 7.9 0.000 0.000 16.235 16.278 make_preconditioner 11 8.9 0.000 0.000 16.235 16.278 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.466 15.624 sum_up_and_integrate 129 10.3 0.053 0.067 14.536 14.551 integrate_v_rspace 129 11.3 0.004 0.005 14.483 14.499 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.462 14.467 cp_fm_redistribute_end 83 14.4 11.420 14.388 11.432 14.391 make_m2s 5054 13.6 0.104 0.113 13.936 14.344 cp_fm_diag_elpa_base 83 14.4 2.916 14.086 2.947 14.201 make_images 5054 14.6 0.406 0.423 13.753 14.177 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.049 13.121 calculate_rho_elec 129 8.7 0.045 0.064 13.049 13.121 init_scf_run 11 5.9 0.000 0.001 12.346 12.346 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.346 12.346 cp_fm_cholesky_invert 11 10.9 9.294 9.301 9.294 9.301 wfi_extrapolate 11 7.9 0.003 0.021 9.140 9.140 mp_sum_l 7930 13.1 7.526 9.115 7.526 9.115 calculate_dm_sparse 129 9.5 0.001 0.002 8.443 8.550 dbcsr_mm_accdrv_process 125468 16.2 3.195 3.486 7.822 8.522 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.040 8.216 multiply_cannon_metrocomm1 60648 15.6 0.088 0.094 6.005 8.006 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.764 7.879 make_images_data 5054 15.6 0.070 0.076 6.796 7.709 grid_integrate_task_list 129 12.3 7.135 7.579 7.135 7.579 density_rs2pw 129 9.7 0.006 0.007 6.823 7.494 rs_pw_transfer 1054 12.0 0.017 0.020 6.652 7.464 pw_transfer 1559 11.6 0.076 0.103 6.848 7.155 hybrid_alltoall_any 5240 16.5 0.292 2.269 5.962 7.124 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 6.632 6.914 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.653 6.661 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.798 5.936 fft_wrap_pw1pw2_140 527 13.2 0.439 0.493 5.663 5.851 fft3d_ps 1301 14.7 2.109 2.609 5.422 5.670 mp_alltoall_d11v 2423 14.1 4.192 5.436 4.192 5.436 grid_collocate_task_list 129 9.7 4.766 5.184 4.766 5.184 potential_pw2rs 129 12.3 0.009 0.011 5.024 5.056 cp_fm_cholesky_decompose 22 10.9 4.746 4.760 4.746 4.760 mp_sum_d 4496 12.2 3.611 4.417 3.611 4.417 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.533000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.454545, yerr=6.344126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 828.141568E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57200. MP_Allreduce 11252 947. MP_Sync 168 MP_Alltoall 1955 5323252. MP_ISendRecv 23876 47072. MP_Wait 37656 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.125 191.112 191.114 qs_mol_dyn_low 1 2.0 0.004 0.006 190.410 190.462 qs_forces 11 3.9 0.030 0.087 190.234 190.238 qs_energies 11 4.9 0.010 0.035 183.434 183.456 scf_env_do_scf 11 5.9 0.001 0.001 166.385 166.395 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.952 132.955 velocity_verlet 10 3.0 0.002 0.010 118.985 118.989 dbcsr_multiply_generic 2485 12.5 0.183 0.191 97.182 98.510 qs_scf_new_mos 116 7.6 0.001 0.001 94.652 95.154 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.651 95.153 ot_scf_mini 116 9.6 0.004 0.004 89.868 90.367 multiply_cannon 2485 13.5 0.472 0.520 77.390 81.770 multiply_cannon_loop 2485 14.5 1.253 1.289 74.006 76.340 ot_mini 116 10.6 0.001 0.001 49.532 50.010 mp_waitall_1 224796 16.4 24.547 39.125 24.547 39.125 multiply_cannon_multrec 29820 15.5 21.895 25.328 31.770 35.415 init_scf_loop 11 6.9 0.001 0.005 33.338 33.340 rebuild_ks_matrix 127 8.3 0.001 0.001 32.574 33.013 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.030 32.573 33.012 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.333 29.739 prepare_preconditioner 11 7.9 0.000 0.000 28.895 28.962 make_preconditioner 11 8.9 0.000 0.001 28.895 28.962 qs_ot_get_derivative 116 11.6 0.001 0.002 27.730 28.219 multiply_cannon_metrocomm3 29820 15.5 0.095 0.102 15.513 28.193 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.616 28.151 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 21.851 23.101 apply_single 127 13.6 0.001 0.001 21.850 23.101 qs_ot_get_p 127 10.4 0.001 0.001 22.230 22.688 multiply_cannon_sync_h2d 29820 15.5 19.224 21.676 19.224 21.676 ot_diis_step 116 11.6 0.015 0.016 21.630 21.632 qs_ot_p2m_diag 82 11.4 0.185 0.214 17.461 17.500 cp_fm_cholesky_invert 11 10.9 16.888 16.900 16.888 16.900 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.298 16.299 make_m2s 4970 13.5 0.089 0.094 14.089 15.741 make_images 4970 14.5 1.146 1.340 13.880 15.532 sum_up_and_integrate 127 10.3 0.061 0.071 14.237 14.268 integrate_v_rspace 127 11.3 0.003 0.004 14.175 14.208 cp_fm_diag_elpa 82 13.4 0.000 0.001 13.150 13.158 cp_fm_redistribute_end 82 14.4 7.691 13.075 7.705 13.080 cp_fm_diag_elpa_base 82 14.4 5.142 12.611 5.357 12.962 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.855 12.891 calculate_rho_elec 127 8.7 0.087 0.105 12.855 12.890 init_scf_run 11 5.9 0.000 0.001 11.994 11.995 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.994 11.995 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.879 11.222 multiply_cannon_metrocomm4 27335 15.5 0.096 0.111 3.750 10.521 make_images_data 4970 15.5 0.066 0.079 8.470 10.493 mp_irecv_dv 68888 16.3 3.558 10.137 3.558 10.137 dbcsr_mm_accdrv_process 61726 16.2 4.700 5.692 9.333 9.953 hybrid_alltoall_any 5155 16.4 0.339 1.490 7.270 9.679 wfi_extrapolate 11 7.9 0.001 0.005 8.365 8.365 pw_transfer 1535 11.6 0.082 0.099 7.471 7.535 grid_integrate_task_list 127 12.3 7.097 7.435 7.097 7.435 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.244 7.302 density_rs2pw 127 9.7 0.006 0.006 6.751 7.258 cp_fm_cholesky_decompose 22 10.9 7.140 7.210 7.140 7.210 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.249 7.015 calculate_dm_sparse 127 9.5 0.001 0.003 6.574 6.717 rs_pw_transfer 1038 11.9 0.014 0.016 5.993 6.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.486 6.495 fft_wrap_pw1pw2_140 519 13.2 0.456 0.493 6.288 6.355 mp_sum_l 7804 13.0 3.959 5.766 3.959 5.766 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.627 5.762 fft3d_ps 1281 14.7 2.747 2.903 5.643 5.690 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.320 5.381 grid_collocate_task_list 127 9.7 4.871 5.243 4.871 5.243 mp_allgather_i34 2485 14.5 1.972 5.062 1.972 5.062 potential_pw2rs 127 12.3 0.016 0.018 4.874 4.891 mp_alltoall_d11v 2401 14.1 3.997 4.887 3.997 4.887 dbcsr_complete_redistribute 393 12.7 0.766 0.868 3.168 4.031 mp_sum_d 4446 12.1 2.702 3.973 2.702 3.973 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.114000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.363636, yerr=3.310389 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 927.092736E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+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 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 57087. MP_Allreduce 11271 984. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.121 174.236 174.237 qs_mol_dyn_low 1 2.0 0.003 0.005 173.706 173.719 qs_forces 11 3.9 0.003 0.005 173.601 173.608 qs_energies 11 4.9 0.002 0.006 167.137 167.147 scf_env_do_scf 11 5.9 0.001 0.002 151.998 151.999 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.064 117.065 velocity_verlet 10 3.0 0.003 0.003 111.716 111.718 dbcsr_multiply_generic 2507 12.6 0.182 0.187 81.094 82.326 qs_scf_new_mos 117 7.6 0.001 0.001 80.671 81.003 qs_scf_loop_do_ot 117 8.6 0.001 0.002 80.671 81.002 ot_scf_mini 117 9.6 0.004 0.004 76.540 76.912 multiply_cannon 2507 13.6 0.497 0.519 61.263 65.263 multiply_cannon_loop 2507 14.6 0.865 0.890 58.287 61.064 ot_mini 117 10.6 0.001 0.002 42.374 42.736 init_scf_loop 11 6.9 0.000 0.002 34.834 34.837 mp_waitall_1 178456 16.5 24.937 34.561 24.937 34.561 prepare_preconditioner 11 7.9 0.000 0.000 30.703 30.752 make_preconditioner 11 8.9 0.000 0.003 30.703 30.752 rebuild_ks_matrix 128 8.3 0.001 0.001 30.150 30.686 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 30.149 30.685 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.333 29.734 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.252 27.737 multiply_cannon_multrec 20056 15.6 13.589 16.603 22.248 25.206 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 14.823 24.287 qs_ot_get_derivative 117 11.6 0.002 0.002 22.603 22.962 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.903 20.850 apply_single 128 13.6 0.001 0.001 19.903 20.849 qs_ot_get_p 128 10.4 0.001 0.001 19.672 20.113 ot_diis_step 117 11.6 0.018 0.020 19.669 19.669 multiply_cannon_sync_h2d 20056 15.6 14.342 15.887 14.342 15.887 make_m2s 5014 13.6 0.081 0.087 14.774 15.741 make_images 5014 14.6 1.176 1.264 14.539 15.507 qs_ot_p2m_diag 83 11.4 0.266 0.272 15.408 15.417 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.406 14.408 cp_fm_cholesky_invert 11 10.9 14.334 14.344 14.334 14.344 sum_up_and_integrate 128 10.3 0.071 0.076 14.075 14.102 integrate_v_rspace 128 11.3 0.003 0.003 14.004 14.031 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.930 12.981 calculate_rho_elec 128 8.7 0.132 0.146 12.929 12.980 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.397 11.397 cp_fm_redistribute_end 83 14.4 4.297 11.340 4.311 11.342 cp_fm_diag_elpa_base 83 14.4 6.604 10.748 7.012 11.251 make_images_data 5014 15.6 0.060 0.067 9.214 10.558 init_scf_run 11 5.9 0.000 0.001 10.206 10.206 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.206 10.206 hybrid_alltoall_any 5200 16.5 0.431 1.967 7.930 9.644 multiply_cannon_metrocomm4 17549 15.6 0.063 0.074 3.416 9.285 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.847 9.115 mp_irecv_dv 50230 16.2 3.291 9.039 3.291 9.039 dbcsr_mm_accdrv_process 41502 16.2 4.448 5.106 8.108 8.221 grid_integrate_task_list 128 12.3 7.325 7.742 7.325 7.742 pw_transfer 1547 11.6 0.083 0.102 7.557 7.671 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.330 7.452 cp_fm_upper_to_full 105 14.5 5.713 7.419 5.713 7.419 wfi_extrapolate 11 7.9 0.001 0.001 7.270 7.270 cp_fm_cholesky_decompose 22 10.9 7.234 7.267 7.234 7.267 density_rs2pw 128 9.7 0.006 0.006 6.447 6.817 fft_wrap_pw1pw2_140 523 13.2 0.471 0.514 6.450 6.580 dbcsr_complete_redistribute 395 12.7 1.164 1.192 4.463 6.200 calculate_dm_sparse 128 9.5 0.001 0.001 5.724 5.829 fft3d_ps 1291 14.7 2.691 2.899 5.607 5.698 rs_pw_transfer 1046 11.9 0.013 0.014 5.217 5.599 grid_collocate_task_list 128 9.7 5.072 5.543 5.072 5.543 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.346 5.351 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.514 5.180 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.284 5.024 mp_sum_l 7870 13.0 3.275 4.631 3.275 4.631 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.488 4.616 mp_alltoall_d11v 2415 14.1 4.031 4.612 4.031 4.612 mp_allgather_i34 2507 14.6 1.507 4.583 1.507 4.583 potential_pw2rs 128 12.3 0.021 0.023 4.539 4.553 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.032 4.078 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.350 4.054 mp_alltoall_i22 716 14.1 1.948 3.793 1.948 3.793 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.703 3.704 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.237000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=880.454545, yerr=8.359683 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 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 11528891191296 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 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.134440E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+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 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_ISendRecv 11776 75008. MP_Wait 28330 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 186.328 186.329 qs_mol_dyn_low 1 2.0 0.003 0.003 185.977 185.990 qs_forces 11 3.9 0.003 0.003 185.860 185.870 qs_energies 11 4.9 0.002 0.002 178.831 178.840 scf_env_do_scf 11 5.9 0.001 0.001 162.321 162.337 velocity_verlet 10 3.0 0.002 0.002 123.613 123.616 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.913 115.914 qs_scf_new_mos 117 7.6 0.001 0.001 80.384 80.733 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.383 80.733 dbcsr_multiply_generic 2507 12.6 0.190 0.196 79.032 79.798 ot_scf_mini 117 9.6 0.003 0.003 75.911 76.213 multiply_cannon 2507 13.6 0.557 0.590 54.490 58.094 multiply_cannon_loop 2507 14.6 1.187 1.217 50.768 52.709 init_scf_loop 11 6.9 0.000 0.000 46.286 46.287 ot_mini 117 10.6 0.001 0.001 42.133 42.434 prepare_preconditioner 11 7.9 0.000 0.000 42.223 42.259 make_preconditioner 11 8.9 0.000 0.000 42.223 42.259 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.778 40.833 multiply_cannon_multrec 30084 15.6 14.121 19.534 26.047 30.858 rebuild_ks_matrix 128 8.3 0.001 0.001 29.073 29.318 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.072 29.318 mp_waitall_1 153770 16.5 17.150 26.842 17.150 26.842 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.287 26.503 qs_ot_get_derivative 117 11.6 0.001 0.002 22.514 22.820 make_m2s 5014 13.6 0.095 0.101 20.098 21.298 make_images 5014 14.6 1.967 2.329 19.791 20.990 qs_ot_get_p 128 10.4 0.001 0.001 20.046 20.375 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.037 19.515 apply_single 128 13.6 0.001 0.001 19.036 19.515 ot_diis_step 117 11.6 0.018 0.018 19.495 19.497 cp_fm_upper_to_full 105 14.7 11.113 16.519 11.113 16.519 cp_fm_cholesky_invert 11 10.9 16.059 16.068 16.059 16.068 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.966 16.018 multiply_cannon_metrocomm3 30084 15.6 0.046 0.049 6.340 14.878 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.680 14.684 sum_up_and_integrate 128 10.3 0.079 0.087 14.034 14.061 integrate_v_rspace 128 11.3 0.003 0.003 13.955 13.984 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.074 13.121 calculate_rho_elec 128 8.7 0.174 0.190 13.073 13.120 dbcsr_complete_redistribute 395 12.7 1.507 1.625 9.024 12.862 multiply_cannon_sync_h2d 30084 15.6 11.709 12.787 11.709 12.787 make_images_data 5014 15.6 0.063 0.067 10.757 12.238 dbcsr_mm_accdrv_process 62264 16.2 7.358 8.404 11.501 12.032 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.591 11.593 cp_fm_redistribute_end 83 14.4 1.990 11.512 2.004 11.518 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.672 11.425 cp_fm_diag_elpa_base 83 14.4 8.901 10.900 9.482 11.391 hybrid_alltoall_any 5200 16.5 0.517 2.070 9.714 11.300 init_scf_run 11 5.9 0.000 0.001 10.624 10.625 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.624 10.625 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.423 10.062 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.311 9.530 mp_alltoall_i22 716 14.1 5.571 9.317 5.571 9.317 grid_integrate_task_list 128 12.3 7.538 7.925 7.538 7.925 pw_transfer 1547 11.6 0.083 0.096 7.687 7.742 cp_fm_cholesky_decompose 22 10.9 7.517 7.609 7.517 7.609 wfi_extrapolate 11 7.9 0.001 0.001 7.534 7.534 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.459 7.520 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.775 7.017 mp_irecv_dv 76098 16.2 2.630 6.751 2.630 6.751 fft_wrap_pw1pw2_140 523 13.2 0.471 0.478 6.589 6.660 density_rs2pw 128 9.7 0.005 0.006 6.243 6.652 calculate_dm_sparse 128 9.5 0.001 0.001 6.143 6.247 fft3d_ps 1291 14.7 2.785 2.855 5.702 5.749 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.459 5.522 grid_collocate_task_list 128 9.7 5.206 5.505 5.206 5.505 mp_alltoall_d11v 2415 14.1 4.797 5.286 4.797 5.286 rs_pw_transfer 1046 11.9 0.013 0.014 4.782 5.189 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.396 4.494 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.322 4.410 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.396 4.397 potential_pw2rs 128 12.3 0.024 0.024 4.327 4.343 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.178 4.227 mp_allgather_i34 2507 14.6 1.833 3.867 1.833 3.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.329000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1068.000000, yerr=20.302261 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243750E+12 0.0% 0.0% 100.0% flops max/rank 5.910792E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806546176 0.0% 0.0% 100.0% number of processed stacks 1978768 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.503314E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243264 MPI messages size (bytes): total size 1.342058E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.516877E+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 115488 60548972544 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592388592 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9025 51. MP_Alltoall 9734 793691. MP_ISend 40500 2096701. MP_IRecv 40500 2095807. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.042 172.687 172.688 qs_mol_dyn_low 1 2.0 0.003 0.003 172.262 172.283 qs_forces 11 3.9 0.003 0.003 172.142 172.146 qs_energies 11 4.9 0.002 0.003 164.808 164.818 scf_env_do_scf 11 5.9 0.001 0.001 147.770 147.778 velocity_verlet 10 3.0 0.026 0.029 113.701 113.705 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 111.697 111.698 qs_scf_new_mos 118 7.6 0.001 0.001 75.563 75.644 qs_scf_loop_do_ot 118 8.6 0.001 0.001 75.563 75.643 dbcsr_multiply_generic 2534 12.6 0.183 0.188 74.528 75.048 ot_scf_mini 118 9.6 0.004 0.004 71.133 71.194 multiply_cannon 2534 13.6 0.590 0.629 54.520 59.625 multiply_cannon_loop 2534 14.6 0.454 0.462 49.816 50.787 ot_mini 118 10.6 0.001 0.001 39.950 40.006 init_scf_loop 11 6.9 0.000 0.000 35.917 35.918 mp_waitall_1 130986 16.6 26.120 33.422 26.120 33.422 prepare_preconditioner 11 7.9 0.000 0.000 32.069 32.096 make_preconditioner 11 8.9 0.000 0.000 32.069 32.096 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.944 30.222 rebuild_ks_matrix 129 8.3 0.001 0.001 28.919 29.006 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.918 29.005 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.426 26.509 multiply_cannon_multrec 10136 15.6 10.474 14.447 17.805 20.795 ot_diis_step 118 11.6 0.020 0.021 19.983 19.983 qs_ot_get_derivative 118 11.6 0.002 0.002 19.891 19.953 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.505 19.796 apply_single 129 13.6 0.001 0.001 19.505 19.795 multiply_cannon_metrocomm3 10136 15.6 0.022 0.024 12.317 19.335 make_m2s 5068 13.6 0.068 0.072 16.341 18.613 cp_fm_cholesky_invert 11 10.9 18.380 18.386 18.380 18.386 make_images 5068 14.6 2.328 2.591 16.030 18.305 qs_ot_get_p 129 10.4 0.001 0.001 18.168 18.253 qs_ot_p2m_diag 84 11.4 0.502 0.508 14.430 14.446 sum_up_and_integrate 129 10.3 0.103 0.111 14.140 14.186 integrate_v_rspace 129 11.3 0.004 0.004 14.036 14.085 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.332 13.378 calculate_rho_elec 129 8.7 0.259 0.270 13.332 13.377 cp_dbcsr_syevd 84 12.4 0.005 0.005 13.278 13.279 make_images_data 5068 15.6 0.052 0.061 9.914 12.406 multiply_cannon_sync_h2d 10136 15.6 11.743 12.129 11.743 12.129 hybrid_alltoall_any 5255 16.5 0.795 3.655 9.588 12.017 init_scf_run 11 5.9 0.000 0.001 10.231 10.231 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.231 10.231 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.201 10.205 cp_fm_diag_elpa_base 84 14.4 9.958 10.027 10.193 10.196 grid_integrate_task_list 129 12.3 7.789 8.203 7.789 8.203 cp_fm_cholesky_decompose 22 10.9 8.021 8.139 8.021 8.139 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.052 8.098 pw_transfer 1559 11.6 0.083 0.090 7.835 7.852 mp_allgather_i34 2534 14.6 2.901 7.807 2.901 7.807 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.607 7.631 dbcsr_mm_accdrv_process 20954 16.1 2.665 3.508 6.956 7.619 wfi_extrapolate 11 7.9 0.001 0.001 7.286 7.286 multiply_cannon_metrocomm1 10136 15.6 0.029 0.030 4.324 7.092 fft_wrap_pw1pw2_140 527 13.2 0.502 0.520 6.673 6.695 density_rs2pw 129 9.7 0.005 0.006 6.117 6.446 calculate_dm_sparse 129 9.5 0.001 0.001 6.098 6.205 grid_collocate_task_list 129 9.7 5.526 5.795 5.526 5.795 fft3d_ps 1301 14.7 2.749 2.819 5.755 5.771 dbcsr_complete_redistribute 397 12.7 2.126 2.195 5.227 5.640 mp_alltoall_d11v 2429 14.1 4.754 5.479 4.754 5.479 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.273 5.275 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.127 5.143 rs_pw_transfer 1054 12.0 0.013 0.013 4.344 4.671 potential_pw2rs 129 12.3 0.027 0.028 4.168 4.186 multiply_cannon_metrocomm4 7602 15.6 0.024 0.026 1.854 4.121 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.046 4.083 mp_irecv_dv 29142 15.9 1.816 4.049 1.816 4.049 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.560 3.874 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.722 3.756 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.409 3.744 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.536 3.609 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.468 3.489 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.688000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1402.363636, yerr=51.083306 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 11.786060E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 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 2.269020E+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 11.318398E+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 726592338480 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. MP_Sync 88 MP_Alltoall 1724 36993632. MP_ISendRecv 3612 218624. MP_Wait 11682 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.046 291.728 291.729 qs_mol_dyn_low 1 2.0 0.003 0.003 291.093 291.105 qs_forces 11 3.9 0.022 0.022 290.997 291.000 qs_energies 11 4.9 0.001 0.002 282.390 282.401 scf_env_do_scf 11 5.9 0.001 0.001 260.657 260.667 velocity_verlet 10 3.0 0.013 0.015 210.969 210.977 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 135.772 135.774 init_scf_loop 11 6.9 0.000 0.000 124.623 124.626 prepare_preconditioner 11 7.9 0.000 0.000 119.944 119.965 make_preconditioner 11 8.9 0.000 0.000 119.944 119.965 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.167 117.064 qs_scf_new_mos 118 7.6 0.001 0.001 93.151 93.218 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.150 93.218 ot_scf_mini 118 9.6 0.004 0.004 88.339 88.373 dbcsr_multiply_generic 2529 12.6 0.216 0.223 84.144 84.789 cp_fm_upper_to_full 106 14.8 52.993 75.660 52.993 75.660 multiply_cannon 2529 13.6 0.692 0.743 59.257 59.994 multiply_cannon_loop 2529 14.6 0.481 0.489 55.615 57.216 ot_mini 118 10.6 0.001 0.001 45.173 45.219 dbcsr_complete_redistribute 397 12.7 3.988 4.036 29.518 42.610 copy_fm_to_dbcsr 210 11.7 0.001 0.001 26.074 39.229 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.731 36.813 mp_alltoall_i22 720 14.1 21.521 34.575 21.521 34.575 rebuild_ks_matrix 129 8.3 0.001 0.001 34.034 34.113 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.034 34.112 cp_fm_cholesky_invert 11 10.9 33.915 33.921 33.915 33.921 mp_waitall_1 106386 16.7 29.149 32.533 29.149 32.533 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.783 31.858 qs_ot_get_p 129 10.4 0.001 0.001 27.429 27.514 qs_ot_get_derivative 118 11.6 0.002 0.002 24.601 24.629 qs_ot_p2m_diag 84 11.4 0.890 0.895 23.243 23.276 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.475 21.476 make_m2s 5058 13.6 0.077 0.079 20.097 21.059 multiply_cannon_metrocomm3 10116 15.6 0.023 0.024 19.334 20.795 make_images 5058 14.6 3.779 3.935 19.619 20.582 ot_diis_step 118 11.6 0.022 0.023 20.534 20.534 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.722 19.945 apply_single 129 13.6 0.001 0.001 19.722 19.945 cp_fm_diag_elpa 84 13.4 0.000 0.000 18.187 18.189 cp_fm_diag_elpa_base 84 14.4 13.757 15.260 18.183 18.184 multiply_cannon_multrec 10116 15.6 10.509 12.243 17.952 18.061 multiply_cannon_sync_h2d 10116 15.6 15.772 15.779 15.772 15.779 sum_up_and_integrate 129 10.3 0.196 0.198 15.688 15.774 integrate_v_rspace 129 11.3 0.004 0.004 15.492 15.578 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.118 15.127 calculate_rho_elec 129 8.7 0.486 0.487 15.117 15.126 hybrid_alltoall_any 5245 16.5 1.311 3.053 10.948 12.748 make_images_data 5058 15.6 0.060 0.064 10.862 12.639 init_scf_run 11 5.9 0.000 0.001 11.871 11.871 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.870 11.871 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.629 9.664 cp_fm_cholesky_decompose 22 10.9 9.079 9.102 9.079 9.102 dbcsr_mm_accdrv_process 20934 16.1 3.847 5.632 7.205 9.080 grid_integrate_task_list 129 12.3 8.602 8.795 8.602 8.795 wfi_extrapolate 11 7.9 0.001 0.001 8.711 8.711 pw_transfer 1559 11.6 0.094 0.095 8.473 8.484 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.232 8.244 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.897 7.898 fft_wrap_pw1pw2_140 527 13.2 0.529 0.532 7.269 7.280 mp_alltoall_d11v 2429 14.1 6.844 6.976 6.844 6.976 calculate_dm_sparse 129 9.5 0.001 0.001 6.663 6.715 grid_collocate_task_list 129 9.7 6.386 6.427 6.386 6.427 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.329 6.402 fft3d_ps 1301 14.7 2.779 2.787 6.278 6.289 density_rs2pw 129 9.7 0.005 0.005 6.173 6.203 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.088 6.146 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.729000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2137.454545, yerr=47.725281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 1.260225E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 44778606. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.113 85.339 85.341 qs_energies 1 2.0 0.000 0.000 84.630 84.638 ls_scf 1 3.0 0.000 0.002 83.705 83.711 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.810 73.003 multiply_cannon 111 7.7 0.017 0.020 55.939 57.101 multiply_cannon_loop 111 8.7 0.209 0.224 52.438 53.860 ls_scf_main 1 4.0 0.000 0.002 52.417 52.418 density_matrix_trs4 2 5.0 0.002 0.004 46.997 47.104 ls_scf_init_scf 1 4.0 0.000 0.001 28.291 28.292 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.210 27.257 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.105 25.129 mp_waitall_1 11316 10.9 21.887 24.936 21.887 24.936 multiply_cannon_multrec 2664 9.7 8.222 8.913 15.543 17.235 multiply_cannon_sync_h2d 2664 9.7 14.164 16.044 14.164 16.044 make_m2s 222 7.7 0.008 0.010 13.184 13.744 make_images 222 8.7 0.098 0.110 13.162 13.725 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.140 11.849 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.355 8.793 make_images_data 222 9.7 0.004 0.005 7.715 8.344 hybrid_alltoall_any 227 10.6 0.216 1.849 6.500 8.080 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.642 6.937 7.931 dbcsr_mm_accdrv_process_sort 4760 11.4 6.221 7.131 6.221 7.131 calculate_norms 4752 9.8 5.578 6.222 5.578 6.222 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.945 5.116 mp_sum_l 807 5.4 3.187 4.471 3.187 4.471 make_images_sizes 222 9.7 0.000 0.000 0.865 3.449 mp_alltoall_i44 222 10.7 0.864 3.448 0.864 3.448 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.309 3.312 arnoldi_extremal 4 6.8 0.000 0.000 3.251 3.290 arnoldi_normal_ev 4 7.8 0.001 0.003 3.251 3.290 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.059 3.232 mp_irecv_dv 6231 10.9 2.041 3.202 2.041 3.202 build_subspace 16 8.4 0.009 0.012 3.144 3.147 ls_scf_post 1 4.0 0.000 0.001 2.996 3.003 ls_scf_store_result 1 5.0 0.000 0.000 2.810 2.847 dbcsr_special_finalize 555 9.7 0.005 0.006 2.252 2.807 dbcsr_merge_single_wm 555 10.7 0.468 0.618 2.244 2.799 make_images_pack 222 9.7 2.207 2.639 2.209 2.641 dbcsr_sort_data 658 11.4 2.035 2.565 2.035 2.565 dbcsr_matrix_vector_mult 304 9.0 0.003 0.009 2.318 2.556 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.455 2.067 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.255 2.334 buffer_matrices_ensure_size 222 8.7 1.791 2.188 1.791 2.188 mp_allgather_i34 111 8.7 0.772 1.805 0.772 1.805 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.758 1.760 rebuild_ks_matrix 3 7.3 0.000 0.000 1.748 1.750 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.748 1.750 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.341000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 2.092593E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.064 90.726 90.727 qs_energies 1 2.0 0.000 0.000 90.136 90.140 ls_scf 1 3.0 0.000 0.000 88.785 88.789 dbcsr_multiply_generic 111 6.7 0.016 0.022 74.989 75.350 multiply_cannon 111 7.7 0.027 0.039 53.178 56.983 ls_scf_main 1 4.0 0.000 0.000 54.897 54.901 multiply_cannon_loop 111 8.7 0.116 0.123 49.878 52.955 density_matrix_trs4 2 5.0 0.002 0.003 49.308 49.508 ls_scf_init_scf 1 4.0 0.000 0.000 30.427 30.429 mp_waitall_1 9246 10.9 20.907 30.088 20.907 30.088 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.289 29.391 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.878 26.892 multiply_cannon_multrec 1332 9.7 13.166 16.195 22.377 26.531 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.633 21.003 make_m2s 222 7.7 0.006 0.007 15.185 15.948 make_images 222 8.7 1.575 1.962 15.155 15.920 dbcsr_mm_accdrv_process 4041 10.4 0.278 0.430 8.814 10.329 dbcsr_mm_accdrv_process_sort 4041 11.4 8.409 9.900 8.409 9.900 make_images_data 222 9.7 0.004 0.004 8.658 9.656 hybrid_alltoall_any 227 10.6 0.524 2.507 8.041 9.029 mp_sum_l 807 5.4 5.329 8.303 5.329 8.303 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.205 7.609 mp_irecv_dv 3311 11.0 3.185 7.557 3.185 7.557 calculate_norms 2376 9.8 6.019 6.804 6.019 6.804 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.142 6.722 multiply_cannon_sync_h2d 1332 9.7 4.823 5.933 4.823 5.933 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.991 5.207 arnoldi_extremal 4 6.8 0.000 0.000 4.673 4.694 arnoldi_normal_ev 4 7.8 0.001 0.005 4.673 4.694 build_subspace 16 8.4 0.014 0.021 4.417 4.419 ls_scf_post 1 4.0 0.000 0.000 3.460 3.463 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.144 3.383 ls_scf_store_result 1 5.0 0.000 0.000 3.214 3.281 dbcsr_matrix_vector_mult_local 304 10.0 2.754 3.229 2.756 3.231 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.244 2.885 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.498 2.580 mp_allgather_i34 111 8.7 0.999 2.439 0.999 2.439 make_images_pack 222 9.7 2.024 2.411 2.026 2.413 dbcsr_sort_data 436 11.2 1.835 2.034 1.835 2.034 dbcsr_data_new 4174 10.1 1.616 1.820 1.616 1.820 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.727000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1766.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 2.757591E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.197 94.427 94.428 qs_energies 1 2.0 0.000 0.000 93.629 93.654 ls_scf 1 3.0 0.000 0.003 92.210 92.231 dbcsr_multiply_generic 111 6.7 0.016 0.021 77.036 77.327 multiply_cannon 111 7.7 0.038 0.080 53.916 58.266 ls_scf_main 1 4.0 0.000 0.002 56.831 56.837 multiply_cannon_loop 111 8.7 0.100 0.108 50.197 53.367 density_matrix_trs4 2 5.0 0.002 0.003 50.962 51.114 mp_waitall_1 7374 11.0 23.284 33.052 23.284 33.052 ls_scf_init_scf 1 4.0 0.000 0.001 31.845 31.847 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.725 30.789 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.313 28.328 multiply_cannon_multrec 888 9.7 12.707 15.080 21.224 24.196 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.622 22.258 make_m2s 222 7.7 0.006 0.007 16.580 17.899 make_images 222 8.7 1.966 2.261 16.542 17.863 make_images_data 222 9.7 0.004 0.005 9.390 10.536 hybrid_alltoall_any 227 10.6 0.620 2.860 9.078 10.401 dbcsr_mm_accdrv_process 3754 10.4 0.246 0.416 8.043 9.232 dbcsr_mm_accdrv_process_sort 3754 11.4 7.673 8.816 7.673 8.816 mp_sum_l 807 5.4 5.030 8.797 5.030 8.797 multiply_cannon_sync_h2d 888 9.7 6.053 7.943 6.053 7.943 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.828 6.977 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.440 6.772 mp_irecv_dv 2335 11.1 2.425 6.723 2.425 6.723 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.895 6.443 arnoldi_extremal 4 6.8 0.000 0.002 5.145 5.163 arnoldi_normal_ev 4 7.8 0.001 0.009 5.145 5.163 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.902 5.114 build_subspace 16 8.4 0.014 0.022 4.822 4.830 calculate_norms 1584 9.8 4.269 4.669 4.269 4.669 mp_allgather_i34 111 8.7 1.565 3.809 1.565 3.809 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.473 3.793 dbcsr_matrix_vector_mult_local 304 10.0 3.038 3.600 3.040 3.602 ls_scf_post 1 4.0 0.003 0.026 3.534 3.559 ls_scf_store_result 1 5.0 0.000 0.000 3.281 3.354 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.727 2.818 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.154 2.161 make_images_pack 222 9.7 1.807 2.112 1.809 2.115 dbcsr_sort_data 325 11.1 1.897 2.106 1.897 2.106 make_images_sizes 222 9.7 0.000 0.000 0.864 1.963 mp_alltoall_i44 222 10.7 0.864 1.962 0.864 1.962 dbcsr_data_release 9322 10.9 1.305 1.939 1.305 1.939 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.428000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2190.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 3.351577E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.091 96.154 96.155 qs_energies 1 2.0 0.000 0.000 95.353 95.359 ls_scf 1 3.0 0.002 0.016 93.709 93.714 dbcsr_multiply_generic 111 6.7 0.017 0.017 77.670 77.887 ls_scf_main 1 4.0 0.000 0.002 58.186 58.189 multiply_cannon 111 7.7 0.042 0.093 51.253 56.129 density_matrix_trs4 2 5.0 0.002 0.005 52.167 52.269 multiply_cannon_loop 111 8.7 0.114 0.127 46.134 49.266 ls_scf_init_scf 1 4.0 0.000 0.001 32.359 32.362 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.198 31.278 mp_waitall_1 6438 11.0 22.158 28.959 22.158 28.959 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.751 28.762 multiply_cannon_multrec 1332 9.7 14.137 17.190 21.966 24.469 make_m2s 222 7.7 0.007 0.008 20.785 22.266 make_images 222 8.7 3.125 3.591 20.734 22.218 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.085 16.759 make_images_data 222 9.7 0.004 0.004 11.531 13.169 hybrid_alltoall_any 227 10.6 0.796 3.775 10.844 12.659 dbcsr_mm_accdrv_process 3641 10.4 0.209 0.409 7.469 8.997 dbcsr_mm_accdrv_process_sort 3641 11.4 7.099 8.579 7.099 8.579 mp_sum_l 807 5.4 4.069 7.577 4.069 7.577 multiply_cannon_sync_h2d 1332 9.7 5.481 6.185 5.481 6.185 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.092 5.959 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.148 5.942 mp_irecv_dv 3229 10.9 2.069 5.905 2.069 5.905 arnoldi_extremal 4 6.8 0.000 0.000 5.200 5.212 arnoldi_normal_ev 4 7.8 0.001 0.005 5.200 5.212 build_subspace 16 8.4 0.015 0.021 4.863 4.872 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.365 4.806 mp_allgather_i34 111 8.7 2.242 4.704 2.242 4.704 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.530 4.689 calculate_norms 2376 9.8 4.204 4.541 4.204 4.541 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.589 3.871 dbcsr_matrix_vector_mult_local 304 10.0 3.221 3.697 3.223 3.699 dbcsr_sort_data 658 11.4 3.041 3.424 3.041 3.424 dbcsr_special_finalize 555 9.7 0.006 0.007 2.778 3.203 dbcsr_merge_single_wm 555 10.7 0.533 0.659 2.770 3.195 ls_scf_post 1 4.0 0.000 0.001 3.162 3.168 ls_scf_store_result 1 5.0 0.000 0.000 2.913 2.964 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.894 2.946 dbcsr_data_release 10477 10.7 1.587 2.440 1.587 2.440 dbcsr_finalize 304 7.8 0.049 0.061 1.806 1.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.155000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2694.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 4.624474E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.057 98.829 98.830 qs_energies 1 2.0 0.000 0.000 98.039 98.045 ls_scf 1 3.0 0.000 0.000 96.053 96.058 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.711 77.934 ls_scf_main 1 4.0 0.000 0.000 61.868 61.869 multiply_cannon 111 7.7 0.087 0.154 55.374 60.720 density_matrix_trs4 2 5.0 0.002 0.004 54.921 55.044 multiply_cannon_loop 111 8.7 0.069 0.076 50.797 52.624 mp_waitall_1 5481 11.0 26.434 32.016 26.434 32.016 ls_scf_init_scf 1 4.0 0.000 0.000 30.584 30.589 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.393 29.433 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.206 27.215 multiply_cannon_multrec 444 9.7 13.950 16.418 20.970 22.756 make_m2s 222 7.7 0.004 0.005 17.490 20.086 make_images 222 8.7 3.712 4.408 17.428 20.025 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.576 16.959 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.889 14.057 make_images_data 222 9.7 0.003 0.004 9.769 12.281 hybrid_alltoall_any 227 10.6 0.790 3.767 9.491 12.056 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.350 6.728 7.862 multiply_cannon_sync_h2d 444 9.7 6.538 7.846 6.538 7.846 dbcsr_mm_accdrv_process_sort 3003 11.4 6.412 7.516 6.412 7.516 mp_allgather_i34 111 8.7 2.821 7.008 2.821 7.008 arnoldi_extremal 4 6.8 0.000 0.000 5.899 5.910 arnoldi_normal_ev 4 7.8 0.002 0.005 5.899 5.910 build_subspace 16 8.4 0.015 0.020 5.492 5.498 mp_sum_l 807 5.4 2.885 4.842 2.885 4.842 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.558 4.697 dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.224 4.397 dbcsr_matrix_vector_mult_local 304 10.0 3.718 4.179 3.721 4.181 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.654 3.917 mp_irecv_dv 1241 11.2 1.635 3.891 1.635 3.891 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.989 3.773 calculate_norms 792 9.8 3.531 3.697 3.531 3.697 ls_scf_post 1 4.0 0.000 0.000 3.601 3.607 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.363 3.440 ls_scf_store_result 1 5.0 0.000 0.000 3.379 3.425 make_images_sizes 222 9.7 0.000 0.000 1.083 3.338 mp_alltoall_i44 222 10.7 1.083 3.338 1.083 3.338 dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.255 dbcsr_merge_all 275 8.9 0.474 0.519 2.048 2.095 dbcsr_data_release 10123 10.8 1.337 1.988 1.337 1.988 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.980 1.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.830000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3607.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a1070fec19854ac908ca2aa7523f81003e7653b0_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 8.769733E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.138 0.144 109.554 109.554 qs_energies 1 2.0 0.000 0.000 108.064 108.079 ls_scf 1 3.0 0.000 0.000 105.191 105.205 dbcsr_multiply_generic 111 6.7 0.024 0.028 79.248 79.391 ls_scf_main 1 4.0 0.000 0.000 65.267 65.267 density_matrix_trs4 2 5.0 0.002 0.004 56.432 56.495 multiply_cannon 111 7.7 0.132 0.280 52.052 54.281 multiply_cannon_loop 111 8.7 0.068 0.071 48.656 49.257 ls_scf_init_scf 1 4.0 0.000 0.000 36.271 36.272 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.907 34.916 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.092 32.102 mp_waitall_1 4569 11.1 22.035 25.095 22.035 25.095 make_m2s 222 7.7 0.005 0.005 23.641 24.564 make_images 222 8.7 4.586 4.992 23.535 24.457 multiply_cannon_multrec 444 9.7 17.845 18.580 22.427 22.960 hybrid_alltoall_any 227 10.6 1.663 3.618 12.677 15.525 make_images_data 222 9.7 0.003 0.003 12.883 15.282 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.567 12.828 multiply_cannon_sync_h2d 444 9.7 8.847 8.894 8.847 8.894 arnoldi_extremal 4 6.8 0.000 0.000 7.418 7.432 arnoldi_normal_ev 4 7.8 0.003 0.009 7.418 7.432 build_subspace 16 8.4 0.026 0.037 6.869 6.880 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.512 5.657 dbcsr_matrix_vector_mult_local 304 10.0 5.070 5.348 5.072 5.350 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.972 5.184 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.831 4.923 dbcsr_mm_accdrv_process 1814 10.4 0.260 0.343 4.423 4.543 dbcsr_mm_accdrv_process_sort 1814 11.4 4.117 4.246 4.117 4.246 ls_scf_post 1 4.0 0.000 0.000 3.653 3.667 make_images_sizes 222 9.7 0.000 0.000 1.437 3.603 mp_alltoall_i44 222 10.7 1.437 3.602 1.437 3.602 ls_scf_store_result 1 5.0 0.000 0.000 3.399 3.409 calculate_norms 792 9.8 3.241 3.276 3.241 3.276 compute_matrix_preconditioner 1 6.0 0.001 0.002 3.245 3.255 mp_allgather_i34 111 8.7 1.047 3.229 1.047 3.229 dbcsr_finalize 304 7.8 0.082 0.090 3.085 3.145 dbcsr_merge_all 275 8.9 0.892 0.919 2.873 2.926 dbcsr_complete_redistribute 5 7.6 1.439 1.472 2.780 2.911 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.843 2.843 dbcsr_data_release 12724 10.6 2.317 2.830 2.317 2.830 acc_transpose_blocks 444 9.7 0.002 0.002 2.390 2.725 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 2.355 2.690 jit_kernel_transpose 1 13.0 2.351 2.685 2.351 2.685 matrix_ls_to_qs 2 6.0 0.000 0.000 2.429 2.574 dbcsr_sort_data 325 11.1 2.443 2.518 2.443 2.518 dbcsr_new_transposed 4 7.5 0.243 0.251 2.310 2.329 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.246 2.248 dbcsr_frobenius_norm 74 6.6 2.057 2.135 2.188 2.225 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.208 dbcsr_add_anytype 103 7.2 0.860 0.893 2.133 2.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.554000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6892.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a1070fec19854ac908ca2aa7523f81003e7653b0 Summary: empty Status: OK