=== 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: 84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (19.04.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/01 job id: 46185916 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/02 job id: 46185918 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/03 job id: 46185919 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/04 job id: 46185920 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/05 job id: 46185921 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/06 job id: 46185922 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/07 job id: 46185923 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/08 job id: 46185924 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/09 job id: 46185925 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/10 job id: 46185926 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/11 job id: 46185927 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/12 job id: 46185928 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/13 job id: 46185929 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/14 job id: 46185930 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/15 job id: 46185931 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/16 job id: 46185932 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/17 job id: 46185933 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/18 job id: 46185934 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/19 job id: 46185935 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/20 job id: 46185936 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/21 job id: 46185937 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/22 job id: 46185938 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/23 job id: 46185939 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/24 job id: 46185940 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/25 job id: 46185941 --- 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/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/26 job id: 46185942 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/27 job id: 46185944 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 0.020 0.034 134.176 134.177 farming_run 1 2.0 133.458 133.461 134.149 134.152 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.478631E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 115.511 115.511 qs_energies 1 2.0 0.000 0.000 115.321 115.324 mp2_main 1 3.0 0.000 0.000 113.278 113.280 mp2_gpw_main 1 4.0 0.019 0.023 112.250 112.253 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.320 93.810 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.404 55.894 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.170 41.713 47.128 get_2c_integrals 1 6.0 0.008 0.009 37.079 37.744 integrate_v_rspace 273 8.0 0.436 0.450 25.097 30.250 pw_transfer 6555 10.6 0.376 0.391 27.471 28.213 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.103 26.724 grid_integrate_task_list 273 9.0 20.907 26.547 20.907 26.547 fft_wrap_pw1pw2_100 2178 12.4 1.227 1.445 23.630 24.262 compute_2c_integrals 1 7.0 0.002 0.003 19.747 19.748 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.974 19.482 mp2_eri_2c_integrate_gpw 1 9.0 2.365 2.429 18.971 19.479 rpa_ri_compute_en 1 5.0 0.020 0.022 18.822 19.012 cp_fm_cholesky_decompose 12 8.2 17.269 17.927 17.269 17.927 cholesky_decomp 1 7.0 0.000 0.000 16.183 16.841 fft3d_s 5443 13.4 16.170 16.642 16.193 16.665 ao_to_mo_and_store_B_mult_1 272 7.0 10.857 15.567 10.857 15.567 calculate_wavefunction 272 8.0 5.414 5.567 12.530 13.149 rpa_num_int 1 6.0 0.000 0.000 10.627 10.627 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.001 10.611 10.614 calc_mat_Q 8 8.0 0.000 0.000 9.477 9.571 contract_S_to_Q 8 9.0 0.000 0.000 8.898 8.992 calc_potential_gpw 544 9.5 0.005 0.006 8.303 8.724 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.270 8.596 parallel_gemm_fm 14 9.1 0.000 0.000 8.480 8.571 parallel_gemm_fm_cosma 14 10.1 8.480 8.571 8.480 8.571 potential_pw2rs 545 10.0 0.107 0.110 7.705 8.484 collocate_single_gaussian 272 10.0 0.039 0.042 7.519 7.807 create_integ_mat 1 6.0 0.022 0.028 7.609 7.610 array2fm 1 7.0 0.000 0.000 6.687 7.078 pw_scatter_s 2720 13.7 4.440 4.688 4.440 4.688 pw_gather_s 2722 13.2 3.861 4.235 3.861 4.235 array2fm_buffer_send 1 8.0 2.963 3.181 2.963 3.181 pw_poisson_solve 545 10.5 1.108 1.141 2.181 2.436 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.252819, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2821.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.039 394.852 394.853 farming_run 1 2.0 393.815 393.823 394.813 394.815 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.220145E+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 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 13126489. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.030 208.849 208.849 qs_energies 1 2.0 0.004 0.032 208.640 208.648 scf_env_do_scf 1 3.0 0.000 0.000 105.757 105.758 qs_ks_update_qs_env 5 5.0 0.000 0.000 104.892 104.900 rebuild_ks_matrix 4 6.0 0.000 0.000 104.891 104.899 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 104.891 104.899 hfx_ks_matrix 4 8.0 0.001 0.001 104.511 104.516 integrate_four_center 4 9.0 0.143 0.459 104.511 104.515 mp2_main 1 3.0 0.000 0.003 102.593 102.605 mp2_gpw_main 1 4.0 0.033 0.049 101.728 101.739 integrate_four_center_main 4 10.0 0.107 0.507 96.336 98.882 integrate_four_center_bin 265 11.0 96.230 98.805 96.230 98.805 init_scf_loop 1 4.0 0.000 0.000 91.477 91.477 mp2_ri_gpw_compute_in 1 5.0 0.067 0.089 74.730 75.809 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.439 55.518 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 42.194 47.090 integrate_v_rspace 95 8.0 0.398 0.564 28.570 33.371 pw_transfer 2240 10.6 0.146 0.167 29.868 30.313 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.887 29.367 grid_integrate_task_list 95 9.0 23.867 28.819 23.867 28.819 ao_to_mo_and_store_B_mult_1 91 7.0 10.563 28.719 10.563 28.719 mp2_ri_gpw_compute_en 1 5.0 0.059 0.115 26.832 28.488 fft_wrap_pw1pw2_100 730 12.4 1.250 1.387 26.595 27.159 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.911 25.032 25.045 get_2c_integrals 1 6.0 0.001 0.010 20.196 20.225 compute_2c_integrals 1 7.0 0.003 0.004 19.182 19.186 compute_2c_integrals_loop_lm 1 8.0 0.003 0.012 18.796 19.062 mp2_eri_2c_integrate_gpw 1 9.0 1.744 1.871 18.793 19.061 fft3d_s 1823 13.4 18.417 18.817 18.431 18.830 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.279 14.279 calculate_wavefunction 91 8.0 2.011 2.042 9.734 9.975 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.586 8.682 9.405 potential_pw2rs 186 10.0 0.033 0.034 8.578 9.148 local_gemm 172 8.0 8.124 8.824 8.124 8.824 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.206 8.519 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.521 8.102 8.518 calc_potential_gpw 182 9.5 0.002 0.002 7.929 8.127 collocate_single_gaussian 91 10.0 0.018 0.036 7.852 8.125 mp_sendrecv_dm3 2068 8.0 6.136 6.537 6.136 6.537 mp2_ri_gpw_compute_en_ener 172 7.0 6.358 6.473 6.358 6.473 pw_gather_s 912 13.2 4.889 5.395 4.889 5.395 mp_sync 37 10.5 2.830 4.998 2.830 4.998 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.723821, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 448.958464E+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 272. MP_Sync 530 MP_Alltoall 2083 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 51.529 51.530 qs_mol_dyn_low 1 2.0 0.003 0.005 51.284 51.292 qs_forces 11 3.9 0.003 0.003 51.226 51.227 qs_energies 11 4.9 0.001 0.001 49.778 49.786 scf_env_do_scf 11 5.9 0.001 0.002 43.815 43.815 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.818 41.818 dbcsr_multiply_generic 2286 12.5 0.093 0.097 32.072 32.514 qs_scf_new_mos 108 7.5 0.000 0.001 31.949 32.234 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.948 32.234 ot_scf_mini 108 9.5 0.002 0.002 30.344 30.560 multiply_cannon 2286 13.5 0.186 0.191 25.488 26.772 multiply_cannon_loop 2286 14.5 1.480 1.565 24.837 26.152 velocity_verlet 10 3.0 0.001 0.002 24.848 24.849 ot_mini 108 10.5 0.001 0.001 17.997 18.253 qs_ot_get_derivative 108 11.5 0.001 0.001 15.051 15.257 mp_waitall_1 245248 16.5 7.695 13.698 7.695 13.698 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.580 12.425 multiply_cannon_multrec 54864 15.5 4.307 6.666 7.752 11.212 qs_ot_get_p 119 10.4 0.001 0.001 7.819 8.098 rebuild_ks_matrix 119 8.3 0.000 0.000 7.755 7.890 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 7.755 7.890 multiply_cannon_sync_h2d 54864 15.5 6.034 6.976 6.034 6.976 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.833 6.957 mp_sum_l 7207 12.9 4.753 6.346 4.753 6.346 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.156 5.595 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.259 5.310 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.838 4.946 init_scf_run 11 5.9 0.000 0.001 4.775 4.775 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.775 4.775 dbcsr_mm_accdrv_process 76910 16.1 1.136 1.792 3.366 4.752 sum_up_and_integrate 119 10.3 0.012 0.015 4.421 4.427 integrate_v_rspace 119 11.3 0.002 0.003 4.409 4.416 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.405 4.406 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.221 4.222 cp_fm_redistribute_end 50 14.0 2.154 4.198 2.159 4.200 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.034 4.128 calculate_rho_elec 119 8.7 0.012 0.017 4.033 4.128 cp_fm_diag_elpa_base 50 14.0 2.035 4.092 2.039 4.099 calculate_dm_sparse 119 9.5 0.000 0.001 2.977 3.112 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.887 3.091 apply_single 119 13.6 0.000 0.000 2.887 3.091 jit_kernel_multiply 13 15.8 2.169 2.879 2.169 2.879 calculate_first_density_matrix 1 7.0 0.000 0.000 2.685 2.688 rs_pw_transfer 974 11.9 0.012 0.013 2.611 2.683 ot_diis_step 108 11.5 0.006 0.006 2.662 2.663 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.532 2.522 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.353 2.422 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.282 2.284 density_rs2pw 119 9.7 0.004 0.004 2.103 2.210 acc_transpose_blocks 54864 15.5 0.227 0.248 1.743 2.192 grid_integrate_task_list 119 12.3 2.025 2.118 2.025 2.118 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.054 2.105 wfi_extrapolate 11 7.9 0.001 0.001 2.035 2.035 init_scf_loop 11 6.9 0.000 0.000 1.981 1.981 mp_sum_d 4135 12.0 1.242 1.847 1.242 1.847 potential_pw2rs 119 12.3 0.004 0.004 1.779 1.790 pw_transfer 1439 11.6 0.052 0.056 1.650 1.722 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.574 1.648 make_m2s 4572 13.5 0.054 0.056 1.518 1.567 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.528 1.542 make_images 4572 14.5 0.133 0.139 1.436 1.485 mp_alltoall_d11v 2130 13.8 1.171 1.395 1.171 1.395 mp_waitany 12084 13.8 1.239 1.353 1.239 1.353 grid_collocate_task_list 119 9.7 1.289 1.352 1.289 1.352 fft3d_ps 1201 14.6 0.371 0.477 1.219 1.292 fft_wrap_pw1pw2_140 487 13.2 0.182 0.198 1.216 1.290 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.713 1.118 acc_transpose_blocks_kernels 54864 16.5 0.245 0.377 0.777 1.042 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.530000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.818182, yerr=1.695887 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 481.107968E+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 54 MP_Alltoall 2060 905650. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.058 38.961 38.961 qs_mol_dyn_low 1 2.0 0.003 0.014 38.724 38.734 qs_forces 11 3.9 0.007 0.009 38.668 38.669 qs_energies 11 4.9 0.001 0.001 36.974 36.977 scf_env_do_scf 11 5.9 0.001 0.001 31.745 31.746 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.293 29.294 dbcsr_multiply_generic 2286 12.5 0.101 0.111 21.301 21.668 qs_scf_new_mos 108 7.5 0.001 0.001 20.057 20.306 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.056 20.305 ot_scf_mini 108 9.5 0.002 0.003 19.156 19.332 velocity_verlet 10 3.0 0.001 0.002 18.339 18.340 multiply_cannon 2286 13.5 0.208 0.216 16.308 17.863 multiply_cannon_loop 2286 14.5 0.892 0.962 15.196 16.592 ot_mini 108 10.5 0.001 0.001 11.750 11.987 mp_waitall_1 200699 16.5 5.634 10.911 5.634 10.911 multiply_cannon_metrocomm3 27432 15.5 0.066 0.068 4.129 9.511 qs_ot_get_derivative 108 11.5 0.001 0.002 9.276 9.454 multiply_cannon_multrec 27432 15.5 1.987 4.551 5.898 8.838 rebuild_ks_matrix 119 8.3 0.000 0.000 7.204 7.342 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.203 7.342 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.358 6.483 dbcsr_mm_accdrv_process 47894 16.0 3.073 5.154 3.841 5.681 qs_ot_get_p 119 10.4 0.001 0.001 4.512 4.738 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.584 4.432 sum_up_and_integrate 119 10.3 0.024 0.027 4.212 4.216 integrate_v_rspace 119 11.3 0.002 0.003 4.187 4.194 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.054 4.129 apply_single 119 13.6 0.000 0.000 3.054 4.129 init_scf_run 11 5.9 0.000 0.001 4.039 4.040 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.039 4.040 mp_sum_l 7207 12.9 2.053 4.029 2.053 4.029 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.846 3.884 calculate_rho_elec 119 8.7 0.021 0.024 3.846 3.884 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.072 3.091 rs_pw_transfer 974 11.9 0.010 0.011 2.650 3.089 multiply_cannon_sync_h2d 27432 15.5 2.194 2.836 2.194 2.836 make_m2s 4572 13.5 0.052 0.054 2.494 2.722 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.637 2.637 density_rs2pw 119 9.7 0.004 0.004 2.173 2.633 make_images 4572 14.5 0.200 0.236 2.406 2.633 calculate_first_density_matrix 1 7.0 0.000 0.000 2.520 2.521 init_scf_loop 11 6.9 0.000 0.000 2.429 2.430 ot_diis_step 108 11.5 0.010 0.011 2.423 2.424 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.293 2.294 cp_fm_redistribute_end 50 14.0 1.166 2.266 1.169 2.268 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.131 2.224 cp_fm_diag_elpa_base 50 14.0 1.067 2.167 1.095 2.210 calculate_dm_sparse 119 9.5 0.000 0.001 2.048 2.123 pw_transfer 1439 11.6 0.065 0.070 1.939 1.978 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.949 1.951 potential_pw2rs 119 12.3 0.006 0.006 1.940 1.947 grid_integrate_task_list 119 12.3 1.836 1.942 1.836 1.942 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.847 1.888 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.743 1.782 jit_kernel_multiply 9 16.2 0.715 1.719 0.715 1.719 prepare_preconditioner 11 7.9 0.000 0.000 1.541 1.568 make_preconditioner 11 8.9 0.000 0.000 1.541 1.568 make_images_data 4572 15.5 0.045 0.051 1.143 1.546 acc_transpose_blocks 27432 15.5 0.109 0.115 1.209 1.529 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.443 1.501 fft_wrap_pw1pw2_140 487 13.2 0.202 0.211 1.447 1.486 wfi_extrapolate 11 7.9 0.001 0.001 1.471 1.471 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.998 1.459 fft3d_ps 1201 14.6 0.521 0.576 1.398 1.433 grid_collocate_task_list 119 9.7 1.227 1.366 1.227 1.366 mp_allgather_i34 2286 14.5 0.553 1.327 0.553 1.327 mp_alltoall_d11v 2130 13.8 1.187 1.303 1.187 1.303 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.256 1.263 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.178 1.229 mp_sum_d 4135 12.0 0.571 1.010 0.571 1.010 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.163 0.554 0.998 mp_waitany 5720 13.7 0.526 0.984 0.526 0.984 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.925 0.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.903 0.917 acc_transpose_blocks_kernels 27432 16.5 0.180 0.269 0.675 0.896 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.611 0.736 0.788 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.961000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=458.181818, yerr=1.336085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 517.029888E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1342335. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.072 33.024 33.025 qs_mol_dyn_low 1 2.0 0.003 0.003 32.520 32.528 qs_forces 11 3.9 0.002 0.003 32.462 32.463 qs_energies 11 4.9 0.005 0.025 30.883 30.886 scf_env_do_scf 11 5.9 0.001 0.001 25.746 25.747 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.109 23.110 dbcsr_multiply_generic 2286 12.5 0.095 0.097 16.293 16.388 velocity_verlet 10 3.0 0.001 0.002 15.410 15.412 qs_scf_new_mos 108 7.5 0.001 0.001 14.835 14.854 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.834 14.853 ot_scf_mini 108 9.5 0.002 0.003 14.109 14.123 multiply_cannon 2286 13.5 0.197 0.205 13.017 13.799 multiply_cannon_loop 2286 14.5 0.628 0.653 12.219 13.027 ot_mini 108 10.5 0.001 0.001 8.641 8.661 qs_ot_get_derivative 108 11.5 0.001 0.001 7.131 7.146 multiply_cannon_multrec 18288 15.5 1.928 2.926 6.739 7.069 rebuild_ks_matrix 119 8.3 0.000 0.000 6.431 6.444 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.431 6.443 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.688 5.700 dbcsr_mm_accdrv_process 38222 16.0 3.903 5.191 4.727 5.585 sum_up_and_integrate 119 10.3 0.030 0.031 4.001 4.006 integrate_v_rspace 119 11.3 0.003 0.003 3.971 3.978 init_scf_run 11 5.9 0.000 0.001 3.805 3.805 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.805 3.805 mp_waitall_1 158411 16.6 2.618 3.742 2.618 3.742 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.486 3.493 calculate_rho_elec 119 8.7 0.031 0.031 3.485 3.492 qs_ot_get_p 119 10.4 0.001 0.001 3.291 3.323 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.648 3.264 init_scf_loop 11 6.9 0.001 0.005 2.620 2.622 calculate_first_density_matrix 1 7.0 0.002 0.007 2.557 2.558 rs_pw_transfer 974 11.9 0.009 0.010 2.327 2.546 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.392 2.398 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.040 2.357 apply_single 119 13.6 0.000 0.000 2.040 2.357 density_rs2pw 119 9.7 0.004 0.004 1.997 2.245 qs_ot_p2m_diag 50 11.0 0.012 0.014 2.226 2.233 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.959 1.960 pw_transfer 1439 11.6 0.065 0.070 1.930 1.940 make_m2s 4572 13.5 0.044 0.046 1.782 1.926 jit_kernel_multiply 10 16.1 0.772 1.890 0.772 1.890 grid_integrate_task_list 119 12.3 1.814 1.881 1.814 1.881 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.838 1.850 calculate_dm_sparse 119 9.5 0.000 0.001 1.834 1.845 make_images 4572 14.5 0.190 0.201 1.697 1.839 prepare_preconditioner 11 7.9 0.000 0.000 1.812 1.814 make_preconditioner 11 8.9 0.000 0.001 1.811 1.813 potential_pw2rs 119 12.3 0.007 0.008 1.760 1.765 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.743 1.746 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.656 1.740 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.696 1.706 cp_fm_diag_elpa_base 50 14.0 1.672 1.686 1.694 1.704 multiply_cannon_sync_h2d 18288 15.5 1.401 1.586 1.401 1.586 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.555 1.564 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.537 1.542 ot_diis_step 108 11.5 0.011 0.011 1.484 1.485 fft_wrap_pw1pw2_140 487 13.2 0.253 0.259 1.469 1.480 mp_sum_l 7207 12.9 1.135 1.477 1.135 1.477 grid_collocate_task_list 119 9.7 1.213 1.368 1.213 1.368 fft3d_ps 1201 14.6 0.530 0.548 1.325 1.337 acc_transpose_blocks 18288 15.5 0.076 0.078 1.251 1.278 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.203 1.209 wfi_extrapolate 11 7.9 0.001 0.001 1.199 1.199 qs_energies_init_hamiltonians 11 5.9 0.039 0.045 1.020 1.021 make_images_data 4572 15.5 0.044 0.047 0.800 0.957 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.885 0.913 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.689 0.874 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.808 0.823 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.816 0.818 mp_alltoall_d11v 2130 13.8 0.674 0.766 0.674 0.766 mp_waitany 9880 13.7 0.528 0.751 0.528 0.751 cp_fm_cholesky_invert 11 10.9 0.744 0.749 0.744 0.749 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.124 0.520 0.734 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.660 0.730 mp_sum_d 4135 12.0 0.517 0.727 0.517 0.727 mp_alltoall_z22v 1201 16.6 0.647 0.718 0.647 0.718 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.025000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=492.181818, yerr=1.641406 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 551.882752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.092 35.908 35.909 qs_mol_dyn_low 1 2.0 0.003 0.006 35.131 35.139 qs_forces 11 3.9 0.003 0.003 35.056 35.056 qs_energies 11 4.9 0.003 0.009 33.333 33.337 scf_env_do_scf 11 5.9 0.001 0.001 28.184 28.186 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 24.731 24.732 dbcsr_multiply_generic 2286 12.5 0.099 0.102 17.985 18.098 velocity_verlet 10 3.0 0.001 0.002 17.857 17.860 qs_scf_new_mos 108 7.5 0.001 0.001 16.230 16.286 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.229 16.285 ot_scf_mini 108 9.5 0.002 0.003 15.290 15.338 multiply_cannon 2286 13.5 0.225 0.256 14.322 14.851 multiply_cannon_loop 2286 14.5 0.932 0.967 13.366 13.817 ot_mini 108 10.5 0.001 0.001 9.217 9.277 multiply_cannon_multrec 27432 15.5 2.333 2.994 8.570 8.922 qs_ot_get_derivative 108 11.5 0.001 0.002 7.407 7.456 dbcsr_mm_accdrv_process 47916 15.9 5.506 7.157 6.142 7.319 rebuild_ks_matrix 119 8.3 0.000 0.000 6.574 6.625 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.573 6.625 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.837 5.881 sum_up_and_integrate 119 10.3 0.035 0.038 3.815 3.821 integrate_v_rspace 119 11.3 0.003 0.003 3.780 3.786 init_scf_run 11 5.9 0.001 0.002 3.682 3.683 scf_env_initial_rho_setup 11 6.9 0.003 0.010 3.681 3.682 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.592 3.618 calculate_rho_elec 119 8.7 0.040 0.046 3.592 3.618 qs_ot_get_p 119 10.4 0.001 0.002 3.477 3.547 init_scf_loop 11 6.9 0.001 0.005 3.434 3.441 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.646 3.130 prepare_preconditioner 11 7.9 0.000 0.000 2.577 2.584 make_preconditioner 11 8.9 0.000 0.001 2.577 2.584 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.125 2.572 apply_single 119 13.6 0.000 0.000 2.125 2.572 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.185 2.509 mp_waitall_1 137007 16.6 1.703 2.317 1.703 2.317 calculate_first_density_matrix 1 7.0 0.009 0.040 2.304 2.309 make_m2s 4572 13.5 0.054 0.056 2.152 2.269 rs_pw_transfer 974 11.9 0.009 0.009 2.020 2.212 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.193 2.201 make_images 4572 14.5 0.271 0.329 2.046 2.160 density_rs2pw 119 9.7 0.004 0.004 1.968 2.143 calculate_dm_sparse 119 9.5 0.000 0.000 2.027 2.078 pw_transfer 1439 11.6 0.065 0.069 2.023 2.057 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.931 1.969 grid_integrate_task_list 119 12.3 1.813 1.936 1.813 1.936 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.908 1.933 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.878 1.878 jit_kernel_multiply 10 16.3 0.575 1.814 0.575 1.814 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.798 1.799 ot_diis_step 108 11.5 0.012 0.012 1.768 1.768 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.624 1.634 fft_wrap_pw1pw2_140 487 13.2 0.287 0.300 1.583 1.623 mp_sum_l 7207 12.9 1.102 1.614 1.102 1.614 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.585 1.596 cp_fm_diag_elpa_base 50 14.0 1.552 1.567 1.583 1.594 potential_pw2rs 119 12.3 0.009 0.010 1.572 1.577 acc_transpose_blocks 27432 15.5 0.110 0.112 1.456 1.479 fft3d_ps 1201 14.6 0.557 0.608 1.369 1.392 grid_collocate_task_list 119 9.7 1.221 1.334 1.221 1.334 wfi_extrapolate 11 7.9 0.001 0.001 1.325 1.325 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.738 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.206 1.215 qs_energies_init_hamiltonians 11 5.9 0.035 0.050 1.207 1.208 cp_fm_upper_to_full 72 14.2 0.815 1.159 0.815 1.159 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.107 1.126 dbcsr_complete_redistribute 329 12.2 0.122 0.149 0.784 1.058 multiply_cannon_sync_h2d 27432 15.5 0.996 1.056 0.996 1.056 make_images_data 4572 15.5 0.044 0.048 0.834 0.958 mp_alltoall_d11v 2130 13.8 0.810 0.945 0.810 0.945 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.765 0.927 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.792 0.874 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.828 0.841 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.829 0.834 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.562 0.828 cp_fm_cholesky_invert 11 10.9 0.761 0.765 0.761 0.765 mp_alltoall_z22v 1201 16.6 0.696 0.724 0.696 0.724 mp_alltoall_i22 627 13.8 0.428 0.724 0.428 0.724 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.909000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.000000, yerr=2.954196 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 592.191488E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 27.808 27.808 qs_mol_dyn_low 1 2.0 0.003 0.004 27.640 27.648 qs_forces 11 3.9 0.003 0.005 27.579 27.580 qs_energies 11 4.9 0.001 0.001 25.875 25.879 scf_env_do_scf 11 5.9 0.001 0.001 20.946 20.946 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 18.510 18.511 velocity_verlet 10 3.0 0.001 0.002 14.173 14.177 dbcsr_multiply_generic 2286 12.5 0.211 0.223 12.021 12.089 qs_scf_new_mos 108 7.5 0.001 0.001 10.615 10.638 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.614 10.638 ot_scf_mini 108 9.5 0.002 0.002 9.949 9.973 multiply_cannon 2286 13.5 0.229 0.237 9.477 9.902 multiply_cannon_loop 2286 14.5 0.327 0.338 8.590 8.766 multiply_cannon_multrec 9144 15.5 1.676 1.918 5.823 6.077 rebuild_ks_matrix 119 8.3 0.000 0.000 5.908 5.927 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 5.907 5.927 ot_mini 108 10.5 0.001 0.001 5.563 5.593 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.262 5.279 qs_ot_get_derivative 108 11.5 0.001 0.001 4.270 4.295 dbcsr_mm_accdrv_process 12550 15.8 2.927 3.377 4.045 4.117 sum_up_and_integrate 119 10.3 0.038 0.041 3.623 3.627 integrate_v_rspace 119 11.3 0.003 0.003 3.585 3.590 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.489 3.494 calculate_rho_elec 119 8.7 0.060 0.061 3.488 3.494 init_scf_run 11 5.9 0.000 0.001 3.446 3.446 scf_env_initial_rho_setup 11 6.9 0.006 0.008 3.446 3.446 qs_ot_get_p 119 10.4 0.001 0.001 2.644 2.686 init_scf_loop 11 6.9 0.000 0.000 2.417 2.418 calculate_first_density_matrix 1 7.0 0.000 0.000 2.324 2.331 pw_transfer 1439 11.6 0.066 0.069 2.018 2.029 grid_integrate_task_list 119 12.3 1.838 1.949 1.838 1.949 density_rs2pw 119 9.7 0.004 0.004 1.804 1.944 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.924 1.937 mp_waitall_1 115863 16.7 1.302 1.831 1.302 1.831 make_m2s 4572 13.5 0.035 0.036 1.686 1.821 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.755 1.757 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.749 1.751 rs_pw_transfer 974 11.9 0.008 0.008 1.624 1.749 jit_kernel_multiply 10 15.6 1.080 1.741 1.080 1.741 make_images 4572 14.5 0.268 0.301 1.597 1.730 calculate_dm_sparse 119 9.5 0.000 0.000 1.693 1.710 prepare_preconditioner 11 7.9 0.000 0.000 1.685 1.690 make_preconditioner 11 8.9 0.000 0.000 1.685 1.690 fft_wrap_pw1pw2_140 487 13.2 0.364 0.373 1.593 1.606 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.577 1.603 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.558 1.559 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.506 1.515 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.466 1.484 grid_collocate_task_list 119 9.7 1.270 1.389 1.270 1.389 potential_pw2rs 119 12.3 0.010 0.011 1.360 1.363 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.285 1.293 cp_fm_diag_elpa_base 50 14.0 1.258 1.273 1.283 1.292 ot_diis_step 108 11.5 0.012 0.013 1.282 1.282 qs_energies_init_hamiltonians 11 5.9 0.011 0.014 1.271 1.272 fft3d_ps 1201 14.6 0.559 0.570 1.258 1.266 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.162 1.186 apply_single 119 13.6 0.000 0.000 1.161 1.186 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.119 1.126 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.099 1.112 wfi_extrapolate 11 7.9 0.001 0.001 1.069 1.069 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.771 0.974 make_images_data 4572 15.5 0.038 0.042 0.790 0.957 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.919 acc_transpose_blocks 9144 15.5 0.038 0.039 0.905 0.916 mp_alltoall_d11v 2130 13.8 0.767 0.909 0.767 0.909 cp_fm_cholesky_invert 11 10.9 0.835 0.838 0.835 0.838 multiply_cannon_sync_h2d 9144 15.5 0.713 0.791 0.713 0.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.767 0.769 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.715 0.764 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.705 0.716 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.663 0.671 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.316 0.658 mp_allgather_i34 2286 14.5 0.208 0.626 0.208 0.626 dbcsr_complete_redistribute 329 12.2 0.260 0.273 0.598 0.624 qs_create_task_list 11 7.9 0.040 0.041 0.583 0.608 mp_alltoall_z22v 1201 16.6 0.573 0.601 0.573 0.601 mp_waitany 5200 13.7 0.446 0.568 0.446 0.568 generate_qs_task_list 11 8.9 0.188 0.210 0.543 0.566 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.808000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=563.090909, yerr=2.353123 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 758.095872E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.040 40.704 40.704 qs_mol_dyn_low 1 2.0 0.003 0.004 40.483 40.491 qs_forces 11 3.9 0.002 0.003 40.422 40.423 qs_energies 11 4.9 0.001 0.001 38.447 38.451 scf_env_do_scf 11 5.9 0.001 0.001 32.962 32.962 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.137 25.140 velocity_verlet 10 3.0 0.001 0.001 23.135 23.141 dbcsr_multiply_generic 2286 12.5 0.098 0.103 17.055 17.302 qs_scf_new_mos 108 7.5 0.001 0.001 15.485 15.588 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.484 15.587 ot_scf_mini 108 9.5 0.002 0.002 14.416 14.519 multiply_cannon 2286 13.5 0.300 0.311 13.327 14.315 multiply_cannon_loop 2286 14.5 0.342 0.347 12.093 13.079 ot_mini 108 10.5 0.001 0.001 8.608 8.726 multiply_cannon_multrec 9144 15.5 3.331 4.676 8.473 8.600 init_scf_loop 11 6.9 0.000 0.000 7.798 7.804 rebuild_ks_matrix 119 8.3 0.000 0.000 7.208 7.351 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.207 7.351 prepare_preconditioner 11 7.9 0.000 0.000 6.850 6.864 make_preconditioner 11 8.9 0.000 0.000 6.850 6.864 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.366 6.742 qs_ot_get_derivative 108 11.5 0.001 0.001 6.591 6.694 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.511 6.642 dbcsr_mm_accdrv_process 12550 15.8 4.129 5.559 5.017 6.338 cp_fm_upper_to_full 72 14.2 3.235 4.664 3.235 4.664 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.194 4.197 calculate_rho_elec 119 8.7 0.118 0.121 4.193 4.196 sum_up_and_integrate 119 10.3 0.065 0.066 3.960 3.965 integrate_v_rspace 119 11.3 0.003 0.004 3.894 3.902 init_scf_run 11 5.9 0.000 0.001 3.472 3.472 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.471 3.471 qs_ot_get_p 119 10.4 0.001 0.001 3.110 3.246 mp_waitall_1 94719 16.7 2.226 3.136 2.226 3.136 dbcsr_complete_redistribute 329 12.2 0.287 0.293 1.994 2.844 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.455 2.839 pw_transfer 1439 11.6 0.069 0.070 2.621 2.626 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.699 2.540 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.522 2.526 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.146 2.445 apply_single 119 13.6 0.000 0.000 2.146 2.445 make_m2s 4572 13.5 0.038 0.038 2.236 2.390 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.479 2.309 mp_alltoall_i22 627 13.8 1.449 2.302 1.449 2.302 make_images 4572 14.5 0.352 0.380 2.116 2.269 calculate_dm_sparse 119 9.5 0.000 0.000 2.131 2.144 fft_wrap_pw1pw2_140 487 13.2 0.616 0.618 2.131 2.141 density_rs2pw 119 9.7 0.004 0.004 2.126 2.140 grid_integrate_task_list 119 12.3 2.050 2.076 2.050 2.076 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.202 2.073 calculate_first_density_matrix 1 7.0 0.000 0.000 2.048 2.050 ot_diis_step 108 11.5 0.014 0.014 1.994 1.995 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.883 1.884 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.754 1.755 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.750 1.751 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.636 1.688 mp_sum_l 7207 12.9 0.949 1.682 0.949 1.682 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.612 1.613 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.513 1.554 fft3d_ps 1201 14.6 0.593 0.603 1.539 1.542 grid_collocate_task_list 119 9.7 1.484 1.496 1.484 1.496 rs_pw_transfer 974 11.9 0.009 0.009 1.419 1.446 cp_fm_cholesky_invert 11 10.9 1.400 1.403 1.400 1.403 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.135 1.367 potential_pw2rs 119 12.3 0.014 0.014 1.362 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.356 1.356 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.332 1.333 cp_fm_diag_elpa_base 50 14.0 1.186 1.240 1.330 1.331 make_images_data 4572 15.5 0.042 0.045 1.080 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.206 1.212 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.117 1.137 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.091 1.108 mp_alltoall_d11v 2130 13.8 1.045 1.080 1.045 1.080 multiply_cannon_sync_h2d 9144 15.5 1.042 1.046 1.042 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.984 1.033 jit_kernel_multiply 6 15.7 0.861 1.018 0.861 1.018 qs_create_task_list 11 7.9 0.000 0.001 0.939 0.951 generate_qs_task_list 11 8.9 0.370 0.390 0.939 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.907 0.921 acc_transpose_blocks 9144 15.5 0.039 0.039 0.886 0.898 mp_alltoall_z22v 1201 16.6 0.811 0.826 0.811 0.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.704000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.090909, yerr=14.945079 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 497.963008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 2124470. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.030 81.312 81.314 qs_mol_dyn_low 1 2.0 0.003 0.005 81.000 81.010 qs_forces 11 3.9 0.003 0.003 80.706 80.707 qs_energies 11 4.9 0.001 0.001 77.855 77.873 scf_env_do_scf 11 5.9 0.000 0.001 69.040 69.043 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.647 63.647 dbcsr_multiply_generic 2055 12.4 0.105 0.107 50.334 50.573 qs_scf_new_mos 99 7.5 0.000 0.001 46.480 46.638 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.480 46.638 ot_scf_mini 99 9.5 0.002 0.002 44.137 44.237 multiply_cannon 2055 13.4 0.183 0.188 42.031 42.887 velocity_verlet 10 3.0 0.001 0.001 42.774 42.777 multiply_cannon_loop 2055 14.4 1.510 1.542 41.099 42.019 ot_mini 99 10.5 0.001 0.001 26.041 26.150 qs_ot_get_derivative 99 11.5 0.001 0.001 19.312 19.442 multiply_cannon_multrec 49320 15.4 12.480 13.257 17.293 18.071 rebuild_ks_matrix 110 8.3 0.000 0.000 14.490 14.642 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.490 14.641 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.699 12.846 mp_waitall_1 220248 16.4 10.536 11.167 10.536 11.167 multiply_cannon_sync_h2d 49320 15.4 10.333 10.878 10.333 10.878 qs_ot_get_p 110 10.4 0.001 0.001 9.722 9.870 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.423 7.942 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.120 7.634 apply_single 110 13.6 0.000 0.001 7.120 7.634 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.420 7.421 sum_up_and_integrate 110 10.3 0.036 0.043 7.057 7.070 integrate_v_rspace 110 11.3 0.003 0.004 7.021 7.042 init_scf_run 11 5.9 0.000 0.001 6.743 6.744 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.743 6.744 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.478 6.608 calculate_rho_elec 110 8.6 0.021 0.026 6.477 6.608 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.573 6.588 ot_diis_step 99 11.5 0.006 0.006 6.505 6.505 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.675 5.675 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.308 5.380 init_scf_loop 11 6.9 0.000 0.000 5.368 5.369 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.114 5.139 cp_fm_diag_elpa_base 48 14.0 5.101 5.127 5.113 5.137 dbcsr_mm_accdrv_process 87628 16.1 1.881 1.959 4.687 4.956 mp_sum_l 6514 12.8 4.084 4.918 4.084 4.918 rs_pw_transfer 902 11.9 0.012 0.014 3.656 4.523 density_rs2pw 110 9.6 0.004 0.005 3.309 4.197 wfi_extrapolate 11 7.9 0.001 0.001 4.021 4.021 make_m2s 4110 13.4 0.061 0.066 3.776 3.883 calculate_dm_sparse 110 9.5 0.001 0.001 3.708 3.808 make_images 4110 14.4 0.177 0.189 3.680 3.791 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.560 3.566 grid_integrate_task_list 110 12.3 3.251 3.368 3.251 3.368 multiply_cannon_metrocomm1 49320 15.4 0.061 0.063 2.322 3.330 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.245 3.310 prepare_preconditioner 11 7.9 0.000 0.000 3.230 3.251 make_preconditioner 11 8.9 0.000 0.000 3.230 3.251 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.128 3.172 pw_transfer 1331 11.6 0.055 0.065 3.081 3.152 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.992 3.067 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.015 3.060 mp_waitany 14300 13.8 1.850 2.836 1.850 2.836 fft_wrap_pw1pw2_140 451 13.1 0.451 0.496 2.554 2.641 calculate_first_density_matrix 1 7.0 0.000 0.001 2.637 2.640 potential_pw2rs 110 12.3 0.006 0.007 2.592 2.612 jit_kernel_multiply 13 15.9 2.531 2.544 2.531 2.544 mp_alltoall_d11v 2046 13.8 2.000 2.526 2.000 2.526 grid_collocate_task_list 110 9.6 2.081 2.357 2.081 2.357 fft3d_ps 1111 14.6 0.791 0.877 2.189 2.240 acc_transpose_blocks 49320 15.4 0.208 0.215 2.113 2.172 mp_sum_d 3889 11.9 1.361 1.948 1.361 1.948 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.919 1.936 make_images_data 4110 15.4 0.042 0.045 1.734 1.853 rs_pw_transfer_RS2PW_140 121 11.5 0.170 0.181 0.963 1.836 hybrid_alltoall_any 4261 16.3 0.082 0.487 1.510 1.799 cp_fm_cholesky_invert 11 10.9 1.782 1.786 1.782 1.786 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.640 1.667 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.314000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.272727, yerr=3.017853 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 584.273920E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 1241259. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 68.323 68.323 qs_mol_dyn_low 1 2.0 0.003 0.004 68.091 68.100 qs_forces 11 3.9 0.003 0.003 68.025 68.028 qs_energies 11 4.9 0.001 0.001 64.708 64.712 scf_env_do_scf 11 5.9 0.001 0.001 56.280 56.283 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.735 48.735 dbcsr_multiply_generic 2055 12.4 0.113 0.117 37.346 37.516 velocity_verlet 10 3.0 0.001 0.002 35.814 35.815 qs_scf_new_mos 99 7.5 0.001 0.001 32.528 32.674 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.527 32.674 multiply_cannon 2055 13.4 0.222 0.247 30.855 31.800 ot_scf_mini 99 9.5 0.003 0.003 30.883 31.019 multiply_cannon_loop 2055 14.4 0.914 0.941 29.663 30.888 ot_mini 99 10.5 0.001 0.001 18.047 18.200 multiply_cannon_multrec 24660 15.4 7.646 9.473 13.821 15.669 rebuild_ks_matrix 110 8.3 0.000 0.000 13.825 14.010 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.825 14.010 qs_ot_get_derivative 99 11.5 0.001 0.001 12.231 12.372 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.178 12.347 mp_waitall_1 176588 16.5 7.557 10.056 7.557 10.056 multiply_cannon_sync_h2d 24660 15.4 7.023 8.077 7.023 8.077 multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.135 7.601 init_scf_loop 11 6.9 0.000 0.000 7.511 7.512 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.523 7.209 apply_single 110 13.6 0.000 0.001 6.523 7.209 sum_up_and_integrate 110 10.3 0.053 0.059 6.596 6.609 integrate_v_rspace 110 11.3 0.003 0.003 6.543 6.555 qs_ot_get_p 110 10.4 0.001 0.001 6.269 6.430 dbcsr_mm_accdrv_process 52282 16.1 4.488 5.644 6.015 6.270 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.099 6.112 calculate_rho_elec 110 8.6 0.040 0.048 6.098 6.111 init_scf_run 11 5.9 0.000 0.001 6.080 6.081 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.080 6.081 ot_diis_step 99 11.5 0.010 0.010 5.769 5.770 prepare_preconditioner 11 7.9 0.000 0.000 5.396 5.415 make_preconditioner 11 8.9 0.000 0.000 5.396 5.415 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.609 5.349 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.974 5.135 make_m2s 4110 13.4 0.057 0.061 4.105 4.503 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.430 4.450 make_images 4110 14.4 0.398 0.441 3.998 4.390 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.007 4.007 density_rs2pw 110 9.6 0.004 0.005 3.228 3.756 pw_transfer 1331 11.6 0.066 0.072 3.605 3.736 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.498 3.631 wfi_extrapolate 11 7.9 0.001 0.001 3.476 3.476 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.453 3.471 cp_fm_diag_elpa_base 48 14.0 3.408 3.427 3.451 3.467 rs_pw_transfer 902 11.9 0.012 0.014 2.900 3.444 grid_integrate_task_list 110 12.3 3.146 3.373 3.146 3.373 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.231 3.233 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.125 3.203 fft_wrap_pw1pw2_140 451 13.1 0.521 0.535 3.010 3.151 calculate_dm_sparse 110 9.5 0.001 0.001 2.942 2.973 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.908 2.950 make_images_data 4110 15.4 0.046 0.050 2.339 2.744 fft3d_ps 1111 14.6 1.106 1.328 2.470 2.614 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.001 2.592 calculate_first_density_matrix 1 7.0 0.000 0.000 2.517 2.519 cp_fm_cholesky_invert 11 10.9 2.488 2.495 2.488 2.495 grid_collocate_task_list 110 9.6 2.055 2.486 2.055 2.486 mp_sum_l 6514 12.8 1.760 2.480 1.760 2.480 potential_pw2rs 110 12.3 0.008 0.009 2.392 2.400 jit_kernel_multiply 12 16.2 1.174 2.307 1.174 2.307 mp_alltoall_d11v 2046 13.8 1.703 1.993 1.703 1.993 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.932 1.957 multiply_cannon_metrocomm4 22605 15.4 0.077 0.082 0.791 1.956 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.848 1.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.803 1.821 mp_irecv_dv 57340 16.2 0.663 1.739 0.663 1.739 mp_waitany 10164 13.8 1.206 1.667 1.206 1.667 acc_transpose_blocks 24660 15.4 0.111 0.114 1.555 1.578 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.528 1.541 mp_allgather_i34 2055 14.4 0.518 1.535 0.518 1.535 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.218 0.950 1.495 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.470 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.323000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.272727, yerr=6.180481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 654.807040E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.032 59.328 59.330 qs_mol_dyn_low 1 2.0 0.003 0.004 59.026 59.035 qs_forces 11 3.9 0.006 0.025 58.963 58.964 qs_energies 11 4.9 0.002 0.006 55.751 55.755 scf_env_do_scf 11 5.9 0.001 0.002 47.863 47.864 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.454 39.455 velocity_verlet 10 3.0 0.001 0.002 32.190 32.192 dbcsr_multiply_generic 2055 12.4 0.106 0.108 28.007 28.284 qs_scf_new_mos 99 7.5 0.001 0.001 24.481 24.589 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.480 24.589 ot_scf_mini 99 9.5 0.003 0.003 23.266 23.393 multiply_cannon 2055 13.4 0.212 0.223 21.943 23.273 multiply_cannon_loop 2055 14.4 0.611 0.623 20.856 21.967 ot_mini 99 10.5 0.001 0.001 13.316 13.443 rebuild_ks_matrix 110 8.3 0.000 0.000 12.339 12.474 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.339 12.473 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.858 10.981 multiply_cannon_multrec 16440 15.4 3.824 4.868 9.539 10.495 mp_waitall_1 139946 16.5 6.966 9.766 6.966 9.766 qs_ot_get_derivative 99 11.5 0.001 0.002 8.865 8.993 init_scf_loop 11 6.9 0.002 0.009 8.376 8.378 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.460 7.165 prepare_preconditioner 11 7.9 0.000 0.000 6.577 6.598 make_preconditioner 11 8.9 0.000 0.001 6.577 6.598 sum_up_and_integrate 110 10.3 0.061 0.063 6.530 6.546 integrate_v_rspace 110 11.3 0.003 0.003 6.469 6.485 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.905 6.270 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.962 5.973 calculate_rho_elec 110 8.6 0.059 0.059 5.961 5.972 dbcsr_mm_accdrv_process 34862 16.1 4.540 5.285 5.568 5.713 init_scf_run 11 5.9 0.000 0.001 5.445 5.445 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.445 5.445 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.968 5.426 apply_single 110 13.6 0.000 0.000 4.968 5.425 qs_ot_get_p 110 10.4 0.001 0.002 5.229 5.404 ot_diis_step 99 11.5 0.010 0.011 4.424 4.424 multiply_cannon_sync_h2d 16440 15.4 3.643 4.373 3.643 4.373 density_rs2pw 110 9.6 0.005 0.006 3.073 4.341 make_m2s 4110 13.4 0.050 0.051 4.023 4.329 make_images 4110 14.4 0.389 0.507 3.909 4.214 rs_pw_transfer 902 11.9 0.011 0.012 2.646 3.878 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.038 3.678 pw_transfer 1331 11.6 0.066 0.074 3.665 3.674 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.635 3.639 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.557 3.570 grid_integrate_task_list 110 12.3 3.153 3.397 3.153 3.397 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.305 3.305 fft_wrap_pw1pw2_140 451 13.1 0.640 0.650 3.091 3.103 wfi_extrapolate 11 7.9 0.001 0.001 2.926 2.926 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.780 2.789 cp_fm_diag_elpa_base 48 14.0 2.716 2.742 2.778 2.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.762 2.763 make_images_data 4110 15.4 0.043 0.046 2.329 2.730 hybrid_alltoall_any 4261 16.3 0.105 0.377 2.061 2.648 cp_fm_cholesky_invert 11 10.9 2.550 2.556 2.550 2.556 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.902 2.541 calculate_dm_sparse 110 9.5 0.001 0.001 2.482 2.508 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.439 2.494 mp_waitany 17072 13.8 1.195 2.475 1.195 2.475 grid_collocate_task_list 110 9.6 2.083 2.470 2.083 2.470 calculate_first_density_matrix 1 7.0 0.001 0.003 2.418 2.420 mp_irecv_dv 48980 15.7 0.833 2.417 0.833 2.417 fft3d_ps 1111 14.6 1.091 1.104 2.378 2.391 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.272 2.339 potential_pw2rs 110 12.3 0.011 0.012 2.271 2.278 mp_alltoall_d11v 2046 13.8 1.751 2.164 1.751 2.164 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.185 0.899 2.130 mp_sum_l 6514 12.8 1.429 2.067 1.429 2.067 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.003 2.005 dbcsr_complete_redistribute 325 12.2 0.326 0.357 1.433 1.876 cp_fm_upper_to_full 70 14.2 1.386 1.758 1.386 1.758 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.694 cp_fm_cholesky_decompose 22 10.9 1.509 1.531 1.509 1.531 jit_kernel_multiply 8 16.5 0.639 1.467 0.639 1.467 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.447 1.461 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.443 mp_allgather_i34 2055 14.4 0.412 1.432 0.412 1.432 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.965 1.405 rs_gather_matrices 110 12.3 0.233 0.258 0.966 1.325 acc_transpose_blocks 16440 15.4 0.074 0.076 1.232 1.246 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.236 1.244 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.330000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=620.090909, yerr=9.090000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 730.353664E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 64.245 64.247 qs_mol_dyn_low 1 2.0 0.003 0.004 63.983 63.996 qs_forces 11 3.9 0.003 0.006 63.913 63.915 qs_energies 11 4.9 0.002 0.005 60.501 60.506 scf_env_do_scf 11 5.9 0.001 0.001 52.278 52.281 scf_env_do_scf_inner_loop 99 6.5 0.004 0.008 40.809 40.812 velocity_verlet 10 3.0 0.002 0.003 36.435 36.440 dbcsr_multiply_generic 2055 12.4 0.112 0.119 29.047 29.248 qs_scf_new_mos 99 7.5 0.001 0.001 25.876 26.003 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.875 26.002 ot_scf_mini 99 9.5 0.003 0.003 24.257 24.385 multiply_cannon 2055 13.4 0.248 0.299 22.358 23.442 multiply_cannon_loop 2055 14.4 0.880 0.899 20.955 21.491 ot_mini 99 10.5 0.001 0.001 13.838 13.989 multiply_cannon_multrec 24660 15.4 4.212 6.911 12.630 13.825 rebuild_ks_matrix 110 8.3 0.000 0.000 12.193 12.292 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.193 12.292 init_scf_loop 11 6.9 0.001 0.003 11.430 11.440 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.770 10.858 qs_ot_get_derivative 99 11.5 0.001 0.002 9.714 9.848 prepare_preconditioner 11 7.9 0.000 0.000 9.618 9.634 make_preconditioner 11 8.9 0.000 0.001 9.618 9.634 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.880 9.327 dbcsr_mm_accdrv_process 52304 16.0 6.966 8.213 8.269 9.236 sum_up_and_integrate 110 10.3 0.068 0.072 6.477 6.486 integrate_v_rspace 110 11.3 0.003 0.003 6.409 6.419 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.053 6.063 calculate_rho_elec 110 8.6 0.078 0.082 6.052 6.062 mp_waitall_1 121746 16.5 3.999 6.030 3.999 6.030 qs_ot_get_p 110 10.4 0.001 0.005 5.491 5.641 make_m2s 4110 13.4 0.059 0.060 5.112 5.474 init_scf_run 11 5.9 0.000 0.001 5.425 5.426 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.425 5.426 make_images 4110 14.4 0.576 0.698 4.973 5.331 cp_fm_upper_to_full 70 14.2 3.304 4.799 3.304 4.799 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.002 4.104 apply_single 110 13.6 0.000 0.000 4.002 4.104 ot_diis_step 99 11.5 0.011 0.011 4.088 4.089 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.768 3.783 pw_transfer 1331 11.6 0.066 0.076 3.732 3.763 dbcsr_complete_redistribute 325 12.2 0.422 0.467 2.598 3.726 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.625 3.659 density_rs2pw 110 9.6 0.004 0.004 2.983 3.490 grid_integrate_task_list 110 12.3 3.274 3.468 3.274 3.468 multiply_cannon_sync_h2d 24660 15.4 3.208 3.404 3.208 3.404 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.281 3.347 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.298 3.298 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.067 3.181 fft_wrap_pw1pw2_140 451 13.1 0.669 0.698 3.127 3.169 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.381 3.135 qs_ot_get_derivative_diag 47 12.0 0.001 0.003 2.949 3.014 wfi_extrapolate 11 7.9 0.001 0.001 2.945 2.945 calculate_dm_sparse 110 9.5 0.001 0.001 2.899 2.931 hybrid_alltoall_any 4261 16.3 0.120 0.463 2.197 2.906 rs_pw_transfer 902 11.9 0.010 0.011 2.357 2.880 make_images_data 4110 15.4 0.045 0.049 2.515 2.878 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.729 2.828 mp_alltoall_i22 605 13.7 1.635 2.810 1.635 2.810 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.776 2.787 cp_fm_diag_elpa_base 48 14.0 2.631 2.690 2.773 2.785 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.769 2.771 cp_fm_cholesky_invert 11 10.9 2.582 2.589 2.582 2.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.420 2.454 grid_collocate_task_list 110 9.6 2.183 2.409 2.183 2.409 fft3d_ps 1111 14.6 1.085 1.117 2.384 2.398 calculate_first_density_matrix 1 7.0 0.000 0.002 2.387 2.389 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.309 2.311 potential_pw2rs 110 12.3 0.013 0.013 2.134 2.143 mp_alltoall_d11v 2046 13.8 1.646 1.935 1.646 1.935 jit_kernel_multiply 10 16.0 0.973 1.812 0.973 1.812 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.678 1.716 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.707 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.665 1.676 cp_fm_cholesky_decompose 22 10.9 1.576 1.629 1.576 1.629 mp_waitany 13376 13.8 1.083 1.590 1.083 1.590 acc_transpose_blocks 24660 15.4 0.104 0.106 1.512 1.538 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.514 1.531 mp_allgather_i34 2055 14.4 0.501 1.423 0.501 1.423 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.846 1.423 mp_sum_l 6514 12.8 0.907 1.370 0.907 1.370 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.840 1.369 qs_env_update_s_mstruct 11 6.9 0.001 0.005 1.250 1.367 mp_irecv_dv 62702 16.1 0.747 1.346 0.747 1.346 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.247000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.818182, yerr=10.088861 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 838.533120E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 54.683 54.683 qs_mol_dyn_low 1 2.0 0.003 0.004 54.455 54.463 qs_forces 11 3.9 0.003 0.003 54.384 54.385 qs_energies 11 4.9 0.001 0.001 50.698 50.704 scf_env_do_scf 11 5.9 0.002 0.004 42.501 42.501 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.877 34.878 velocity_verlet 10 3.0 0.001 0.001 30.920 30.924 dbcsr_multiply_generic 2055 12.4 0.104 0.110 22.548 22.677 qs_scf_new_mos 99 7.5 0.001 0.001 19.859 19.917 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.858 19.916 ot_scf_mini 99 9.5 0.002 0.002 18.633 18.663 multiply_cannon 2055 13.4 0.244 0.257 17.187 18.567 multiply_cannon_loop 2055 14.4 0.319 0.332 15.845 16.129 rebuild_ks_matrix 110 8.3 0.000 0.000 11.913 11.938 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.913 11.937 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.577 10.599 ot_mini 99 10.5 0.001 0.001 10.159 10.190 multiply_cannon_multrec 8220 15.4 3.241 4.438 7.457 8.341 mp_waitall_1 103326 16.6 5.898 7.739 5.898 7.739 init_scf_loop 11 6.9 0.000 0.000 7.577 7.578 sum_up_and_integrate 110 10.3 0.080 0.081 6.502 6.515 qs_ot_get_derivative 99 11.5 0.001 0.002 6.405 6.437 integrate_v_rspace 110 11.3 0.003 0.003 6.422 6.435 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.263 6.276 calculate_rho_elec 110 8.6 0.114 0.115 6.262 6.275 prepare_preconditioner 11 7.9 0.000 0.000 5.912 5.923 make_preconditioner 11 8.9 0.000 0.000 5.912 5.923 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.505 5.575 init_scf_run 11 5.9 0.000 0.001 5.062 5.062 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.062 5.062 dbcsr_mm_accdrv_process 17442 15.9 2.765 3.770 4.087 4.970 qs_ot_get_p 110 10.4 0.001 0.001 4.564 4.589 make_m2s 4110 13.4 0.039 0.040 4.154 4.431 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.981 4.334 make_images 4110 14.4 0.639 0.695 4.025 4.302 pw_transfer 1331 11.6 0.066 0.072 3.912 3.927 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.804 3.823 ot_diis_step 99 11.5 0.012 0.012 3.730 3.731 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.653 3.687 apply_single 110 13.6 0.000 0.000 3.653 3.687 grid_integrate_task_list 110 12.3 3.348 3.528 3.348 3.528 density_rs2pw 110 9.6 0.004 0.005 3.008 3.384 fft_wrap_pw1pw2_140 451 13.1 0.834 0.854 3.295 3.321 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.253 3.256 multiply_cannon_sync_h2d 8220 15.4 2.917 3.011 2.917 3.011 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.956 2.957 cp_fm_cholesky_invert 11 10.9 2.824 2.828 2.824 2.828 make_images_data 4110 15.4 0.038 0.043 2.384 2.826 hybrid_alltoall_any 4261 16.3 0.200 0.861 2.324 2.742 wfi_extrapolate 11 7.9 0.001 0.001 2.724 2.724 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.676 2.676 rs_pw_transfer 902 11.9 0.010 0.010 2.159 2.570 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.495 2.497 calculate_dm_sparse 110 9.5 0.001 0.001 2.446 2.490 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.455 2.463 cp_fm_diag_elpa_base 48 14.0 2.401 2.420 2.454 2.461 fft3d_ps 1111 14.6 1.136 1.166 2.348 2.361 calculate_first_density_matrix 1 7.0 0.000 0.000 2.243 2.245 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.158 2.171 potential_pw2rs 110 12.3 0.015 0.016 2.046 2.050 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.767 1.987 mp_alltoall_d11v 2046 13.8 1.609 1.887 1.609 1.887 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.852 1.872 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.752 1.764 cp_fm_cholesky_decompose 22 10.9 1.651 1.676 1.651 1.676 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.666 1.668 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.510 1.631 mp_allgather_i34 2055 14.4 0.525 1.630 0.525 1.630 jit_kernel_multiply 9 15.8 1.016 1.521 1.016 1.521 mp_waitany 9240 13.8 1.054 1.491 1.054 1.491 dbcsr_complete_redistribute 325 12.2 0.562 0.582 1.400 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.422 1.431 qs_create_task_list 11 7.9 0.000 0.001 1.225 1.331 generate_qs_task_list 11 8.9 0.376 0.445 1.225 1.331 rs_gather_matrices 110 12.3 0.326 0.368 0.939 1.206 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.796 1.203 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.117 1.143 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.683000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.727273, yerr=11.338518 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 1.330790E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.038 86.976 86.976 qs_mol_dyn_low 1 2.0 0.003 0.004 86.648 86.656 qs_forces 11 3.9 0.003 0.003 86.585 86.586 qs_energies 11 4.9 0.001 0.001 82.421 82.423 scf_env_do_scf 11 5.9 0.001 0.001 72.489 72.490 velocity_verlet 10 3.0 0.001 0.001 56.102 56.108 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.809 43.810 init_scf_loop 11 6.9 0.000 0.000 28.610 28.613 dbcsr_multiply_generic 2055 12.4 0.119 0.124 28.061 28.155 prepare_preconditioner 11 7.9 0.000 0.000 26.599 26.606 make_preconditioner 11 8.9 0.000 0.000 26.599 26.606 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.662 26.070 qs_scf_new_mos 99 7.5 0.001 0.001 25.576 25.635 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.575 25.634 ot_scf_mini 99 9.5 0.002 0.002 23.840 23.884 multiply_cannon 2055 13.4 0.347 0.384 21.275 21.940 multiply_cannon_loop 2055 14.4 0.339 0.341 19.520 19.819 cp_fm_upper_to_full 70 14.2 12.917 18.575 12.917 18.575 rebuild_ks_matrix 110 8.3 0.000 0.000 13.973 14.016 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.973 14.015 ot_mini 99 10.5 0.001 0.001 13.285 13.332 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.654 12.692 dbcsr_complete_redistribute 325 12.2 1.020 1.069 7.504 10.893 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.478 9.863 multiply_cannon_multrec 8220 15.4 4.374 4.550 9.509 9.649 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.922 9.269 mp_alltoall_i22 605 13.7 5.534 8.945 5.534 8.945 qs_ot_get_derivative 99 11.5 0.001 0.001 8.776 8.820 mp_waitall_1 84994 16.7 7.279 8.079 7.279 8.079 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.806 7.840 calculate_rho_elec 110 8.6 0.225 0.225 7.806 7.840 sum_up_and_integrate 110 10.3 0.150 0.152 7.235 7.248 integrate_v_rspace 110 11.3 0.004 0.004 7.084 7.097 init_scf_run 11 5.9 0.000 0.001 5.653 5.654 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.653 5.653 make_m2s 4110 13.4 0.043 0.043 5.071 5.556 qs_ot_get_p 110 10.4 0.001 0.001 5.413 5.463 make_images 4110 14.4 0.882 0.934 4.884 5.368 dbcsr_mm_accdrv_process 11614 15.7 3.148 3.616 4.992 5.264 cp_fm_cholesky_invert 11 10.9 5.228 5.233 5.228 5.233 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.616 5.093 apply_single 110 13.6 0.000 0.000 4.616 5.093 pw_transfer 1331 11.6 0.075 0.075 5.029 5.039 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.670 4.989 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.911 4.921 ot_diis_step 99 11.5 0.015 0.015 4.486 4.486 fft_wrap_pw1pw2_140 451 13.1 1.336 1.341 4.289 4.295 multiply_cannon_sync_h2d 8220 15.4 3.950 3.955 3.950 3.955 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.921 3.929 density_rs2pw 110 9.6 0.004 0.004 3.850 3.888 grid_integrate_task_list 110 12.3 3.653 3.713 3.653 3.713 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.677 3.677 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.485 3.486 hybrid_alltoall_any 4261 16.3 0.258 0.559 2.837 3.459 make_images_data 4110 15.4 0.041 0.044 2.727 3.339 wfi_extrapolate 11 7.9 0.001 0.001 3.301 3.302 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.811 3.260 calculate_dm_sparse 110 9.5 0.001 0.001 3.093 3.118 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.904 2.904 cp_fm_diag_elpa_base 48 14.0 2.357 2.560 2.902 2.902 fft3d_ps 1111 14.6 1.299 1.327 2.841 2.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.818 2.821 grid_collocate_task_list 110 9.6 2.627 2.657 2.627 2.657 rs_pw_transfer 902 11.9 0.011 0.011 2.366 2.399 potential_pw2rs 110 12.3 0.022 0.022 2.382 2.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.328 2.345 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.320 2.343 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.195 2.251 calculate_first_density_matrix 1 7.0 0.000 0.000 2.233 2.234 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.075 2.184 cp_fm_cholesky_decompose 22 10.9 1.972 1.999 1.972 1.999 mp_alltoall_d11v 2046 13.8 1.914 1.996 1.914 1.996 qs_create_task_list 11 7.9 0.002 0.003 1.898 1.947 generate_qs_task_list 11 8.9 0.734 0.789 1.896 1.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.920 1.925 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.773 1.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.976000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1201.272727, yerr=54.669405 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.408896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 10979 803. MP_Sync 87 MP_Alltoall 2226 2713304. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.049 206.591 206.593 qs_mol_dyn_low 1 2.0 0.003 0.003 206.149 206.163 qs_forces 11 3.9 0.005 0.005 205.707 205.708 qs_energies 11 4.9 0.001 0.001 200.099 200.120 scf_env_do_scf 11 5.9 0.001 0.001 183.373 183.377 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 163.048 163.049 dbcsr_multiply_generic 2507 12.6 0.181 0.184 123.801 124.571 qs_scf_new_mos 117 7.6 0.001 0.001 123.055 123.350 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.054 123.349 velocity_verlet 10 3.0 0.001 0.002 123.232 123.237 ot_scf_mini 117 9.6 0.003 0.003 116.497 116.847 multiply_cannon 2507 13.6 0.240 0.248 100.921 102.655 multiply_cannon_loop 2507 14.6 2.078 2.127 98.710 100.445 ot_mini 117 10.6 0.001 0.001 65.093 65.404 multiply_cannon_multrec 60168 15.6 33.559 35.374 41.686 43.428 qs_ot_get_derivative 117 11.6 0.001 0.002 40.283 40.595 rebuild_ks_matrix 128 8.3 0.001 0.001 33.722 34.001 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.722 34.000 mp_waitall_1 267128 16.5 27.906 31.133 27.906 31.133 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.284 30.547 qs_ot_get_p 128 10.4 0.001 0.001 29.513 29.698 multiply_cannon_sync_h2d 60168 15.6 27.665 29.394 27.665 29.394 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.424 25.335 apply_single 128 13.6 0.001 0.001 24.424 25.334 ot_diis_step 117 11.6 0.007 0.008 24.589 24.590 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.989 23.059 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.438 20.439 init_scf_loop 11 6.9 0.000 0.001 20.254 20.255 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.184 19.370 multiply_cannon_metrocomm3 60168 15.6 0.113 0.119 15.524 17.940 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.495 17.527 cp_fm_diag_elpa_base 83 14.4 17.427 17.458 17.491 17.524 prepare_preconditioner 11 7.9 0.000 0.000 15.670 15.697 make_preconditioner 11 8.9 0.000 0.000 15.670 15.697 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.910 15.078 sum_up_and_integrate 128 10.3 0.090 0.108 14.171 14.185 integrate_v_rspace 128 11.3 0.004 0.005 14.081 14.098 make_m2s 5014 13.6 0.104 0.113 13.718 14.045 make_images 5014 14.6 0.400 0.418 13.537 13.874 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.674 13.842 calculate_rho_elec 128 8.7 0.046 0.065 13.674 13.841 init_scf_run 11 5.9 0.000 0.001 12.441 12.441 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.441 12.441 density_rs2pw 128 9.7 0.006 0.007 7.062 10.317 wfi_extrapolate 11 7.9 0.001 0.001 9.054 9.054 rs_pw_transfer 1046 11.9 0.017 0.020 5.743 9.031 mp_sum_l 7870 13.0 7.889 8.959 7.889 8.959 cp_fm_cholesky_invert 11 10.9 8.910 8.917 8.910 8.917 calculate_dm_sparse 128 9.5 0.001 0.001 8.358 8.447 dbcsr_mm_accdrv_process 124484 16.2 3.103 3.203 7.686 8.183 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.828 8.022 multiply_cannon_metrocomm1 60168 15.6 0.088 0.091 5.882 8.015 pw_transfer 1547 11.6 0.075 0.095 7.746 7.921 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.778 7.860 make_images_data 5014 15.6 0.067 0.072 6.762 7.731 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.543 7.720 grid_integrate_task_list 128 12.3 7.030 7.571 7.030 7.571 hybrid_alltoall_any 5200 16.5 0.289 2.251 5.934 7.362 fft_wrap_pw1pw2_140 523 13.2 1.270 1.312 6.607 6.798 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.710 6.722 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.817 5.878 mp_waitany 16020 13.9 2.606 5.868 2.606 5.868 grid_collocate_task_list 128 9.7 4.563 5.814 4.563 5.814 mp_alltoall_d11v 2415 14.1 4.205 5.747 4.205 5.747 fft3d_ps 1291 14.7 2.139 2.787 5.312 5.636 rs_pw_transfer_RS2PW_140 139 11.5 0.292 0.308 2.107 5.396 cp_fm_cholesky_decompose 22 10.9 4.595 4.608 4.595 4.608 potential_pw2rs 128 12.3 0.009 0.011 4.582 4.607 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.593000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.909091, yerr=6.416662 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 832.065536E+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 4003 58204. MP_Allreduce 11006 967. MP_Sync 86 MP_Alltoall 1955 5447477. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 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 0.015 0.033 188.377 188.378 qs_mol_dyn_low 1 2.0 0.003 0.004 187.981 187.995 qs_forces 11 3.9 0.006 0.015 187.901 187.902 qs_energies 11 4.9 0.001 0.002 181.084 181.096 scf_env_do_scf 11 5.9 0.001 0.001 164.723 164.734 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 131.916 131.918 velocity_verlet 10 3.0 0.001 0.001 118.395 118.396 dbcsr_multiply_generic 2485 12.5 0.187 0.193 96.398 97.564 qs_scf_new_mos 116 7.6 0.001 0.001 92.288 92.720 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.287 92.719 ot_scf_mini 116 9.6 0.004 0.004 87.533 88.042 multiply_cannon 2485 13.5 0.473 0.526 76.715 81.369 multiply_cannon_loop 2485 14.5 1.226 1.257 73.521 75.905 ot_mini 116 10.6 0.001 0.001 49.059 49.553 mp_waitall_1 212858 16.6 24.287 37.962 24.287 37.962 multiply_cannon_multrec 29820 15.5 21.753 26.503 31.266 36.522 rebuild_ks_matrix 127 8.3 0.001 0.001 33.053 33.613 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.052 33.612 init_scf_loop 11 6.9 0.000 0.000 32.721 32.722 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.686 30.201 multiply_cannon_metrocomm3 29820 15.5 0.090 0.094 15.734 29.157 prepare_preconditioner 11 7.9 0.000 0.000 28.314 28.385 make_preconditioner 11 8.9 0.000 0.000 28.314 28.385 qs_ot_get_derivative 116 11.6 0.001 0.002 27.363 27.858 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.994 27.537 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.782 22.870 apply_single 127 13.6 0.001 0.001 21.782 22.869 ot_diis_step 116 11.6 0.014 0.015 21.523 21.525 multiply_cannon_sync_h2d 29820 15.5 19.097 21.128 19.097 21.128 qs_ot_get_p 127 10.4 0.001 0.001 20.389 21.078 cp_fm_cholesky_invert 11 10.9 16.511 16.523 16.511 16.523 qs_ot_p2m_diag 82 11.4 0.185 0.213 15.652 15.686 make_m2s 4970 13.5 0.087 0.092 14.007 15.575 make_images 4970 14.5 1.144 1.331 13.803 15.375 sum_up_and_integrate 127 10.3 0.115 0.132 14.533 14.565 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.539 14.540 integrate_v_rspace 127 11.3 0.004 0.004 14.418 14.454 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.915 13.942 calculate_rho_elec 127 8.7 0.087 0.104 13.914 13.941 init_scf_run 11 5.9 0.000 0.001 11.573 11.575 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.573 11.574 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.474 11.502 cp_fm_diag_elpa_base 82 14.4 11.226 11.312 11.469 11.497 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.691 11.085 multiply_cannon_metrocomm4 27335 15.5 0.102 0.116 3.748 10.487 make_images_data 4970 15.5 0.064 0.074 8.526 10.352 mp_irecv_dv 68888 16.3 3.550 10.107 3.550 10.107 hybrid_alltoall_any 5155 16.4 0.340 1.493 7.258 9.740 density_rs2pw 127 9.7 0.006 0.007 7.320 9.632 dbcsr_mm_accdrv_process 61726 16.2 4.422 5.312 8.978 9.588 pw_transfer 1535 11.6 0.085 0.099 8.648 8.706 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.426 8.488 wfi_extrapolate 11 7.9 0.001 0.001 8.384 8.385 rs_pw_transfer 1038 11.9 0.014 0.016 5.613 7.943 fft_wrap_pw1pw2_140 519 13.2 1.323 1.343 7.473 7.542 grid_integrate_task_list 127 12.3 7.121 7.485 7.121 7.485 cp_fm_cholesky_decompose 22 10.9 6.841 6.923 6.841 6.923 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.143 6.839 calculate_dm_sparse 127 9.5 0.001 0.002 6.402 6.557 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.116 6.125 mp_sum_l 7804 13.0 3.910 6.094 3.910 6.094 grid_collocate_task_list 127 9.7 4.670 5.815 4.670 5.815 fft3d_ps 1281 14.7 2.791 2.974 5.756 5.806 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.285 5.437 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.241 5.307 mp_allgather_i34 2485 14.5 1.778 4.913 1.778 4.913 potential_pw2rs 127 12.3 0.016 0.018 4.863 4.883 mp_waitany 11660 13.9 2.479 4.820 2.479 4.820 mp_alltoall_d11v 2401 14.1 4.067 4.578 4.067 4.578 rs_pw_transfer_RS2PW_140 138 11.5 0.349 0.381 2.071 4.397 dbcsr_complete_redistribute 393 12.7 0.771 0.901 3.148 3.988 mp_sum_d 4452 12.1 2.607 3.944 2.607 3.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.753 3.793 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.378000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.272727, yerr=2.631657 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 936.431616E+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 4020 57958. MP_Allreduce 11047 1005. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 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 0.016 0.031 179.340 179.342 qs_mol_dyn_low 1 2.0 0.003 0.003 178.901 178.915 qs_forces 11 3.9 0.005 0.014 178.797 178.800 qs_energies 11 4.9 0.001 0.003 172.180 172.190 scf_env_do_scf 11 5.9 0.001 0.001 152.351 152.352 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.789 117.790 velocity_verlet 10 3.0 0.001 0.001 112.279 112.282 dbcsr_multiply_generic 2507 12.6 0.180 0.184 86.150 87.295 qs_scf_new_mos 117 7.6 0.001 0.001 79.738 80.053 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.737 80.052 ot_scf_mini 117 9.6 0.003 0.004 75.593 75.977 multiply_cannon 2507 13.6 0.504 0.536 66.028 70.791 multiply_cannon_loop 2507 14.6 0.850 0.877 62.867 65.995 ot_mini 117 10.6 0.001 0.001 42.706 43.082 mp_waitall_1 170520 16.6 24.858 34.690 24.858 34.690 init_scf_loop 11 6.9 0.000 0.000 34.465 34.466 rebuild_ks_matrix 128 8.3 0.001 0.001 30.706 31.233 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 30.706 31.233 prepare_preconditioner 11 7.9 0.000 0.000 30.412 30.466 make_preconditioner 11 8.9 0.000 0.000 30.412 30.466 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.134 29.515 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.648 28.129 multiply_cannon_multrec 20056 15.6 13.654 16.482 22.259 25.108 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 14.986 24.866 qs_ot_get_derivative 117 11.6 0.002 0.006 23.071 23.440 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.982 21.104 apply_single 128 13.6 0.001 0.001 19.981 21.104 ot_diis_step 117 11.6 0.018 0.032 19.536 19.536 qs_ot_get_p 128 10.4 0.001 0.001 18.283 18.794 multiply_cannon_sync_h2d 20056 15.6 14.281 15.980 14.281 15.980 make_m2s 5014 13.6 0.079 0.082 14.841 15.948 make_images 5014 14.6 1.176 1.277 14.612 15.714 init_scf_run 11 5.9 0.000 0.001 14.809 14.809 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.809 14.809 sum_up_and_integrate 128 10.3 0.133 0.145 14.518 14.544 integrate_v_rspace 128 11.3 0.004 0.005 14.384 14.410 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.209 14.243 calculate_rho_elec 128 8.7 0.130 0.145 14.208 14.242 cp_fm_cholesky_invert 11 10.9 14.174 14.182 14.174 14.182 qs_ot_p2m_diag 83 11.4 0.265 0.272 13.993 14.000 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.998 12.999 make_images_data 5014 15.6 0.059 0.067 9.252 10.797 hybrid_alltoall_any 5200 16.5 0.432 1.969 8.064 9.917 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.850 9.864 cp_fm_diag_elpa_base 83 14.4 9.449 9.581 9.847 9.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.798 9.804 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.930 9.209 density_rs2pw 128 9.7 0.006 0.006 7.088 9.080 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.898 9.030 multiply_cannon_metrocomm4 17549 15.6 0.061 0.072 3.396 8.985 pw_transfer 1547 11.6 0.086 0.103 8.820 8.921 mp_irecv_dv 50230 16.2 3.275 8.735 3.275 8.735 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.595 8.702 dbcsr_mm_accdrv_process 41502 16.2 4.393 5.232 8.056 8.151 fft_wrap_pw1pw2_140 523 13.2 1.416 1.444 7.645 7.769 grid_integrate_task_list 128 12.3 7.271 7.751 7.271 7.751 wfi_extrapolate 11 7.9 0.001 0.001 7.430 7.430 cp_fm_cholesky_decompose 22 10.9 7.188 7.222 7.188 7.222 calculate_first_density_matrix 1 7.0 0.000 0.001 7.193 7.199 cp_fm_upper_to_full 105 14.8 5.731 7.179 5.731 7.179 rs_pw_transfer 1046 11.9 0.014 0.014 5.027 6.994 acc_transpose_blocks 20056 15.6 0.093 0.097 5.860 6.219 dbcsr_complete_redistribute 395 12.7 1.171 1.202 4.489 6.211 calculate_dm_sparse 128 9.5 0.001 0.002 5.734 5.838 fft3d_ps 1291 14.7 2.735 2.964 5.715 5.791 grid_collocate_task_list 128 9.7 4.902 5.709 4.902 5.709 acc_transpose_blocks_kernels 20056 16.6 0.264 0.270 5.286 5.639 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.649 5.575 jit_kernel_transpose 5 15.6 5.023 5.375 5.023 5.375 mp_sum_l 7870 13.0 3.464 5.152 3.464 5.152 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.349 5.068 mp_allgather_i34 2507 14.6 1.677 4.812 1.677 4.812 mp_alltoall_d11v 2415 14.1 4.242 4.734 4.242 4.734 potential_pw2rs 128 12.3 0.021 0.023 4.635 4.646 mp_waitany 11748 13.9 2.316 4.287 2.316 4.287 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.967 4.001 transfer_fm_to_dbcsr 11 9.9 0.020 0.028 2.258 3.921 rs_pw_transfer_RS2PW_140 139 11.5 0.330 0.348 1.909 3.864 mp_alltoall_i22 716 14.1 1.901 3.784 1.901 3.784 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 3.750 3.751 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.558 3.603 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.342000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.636364, yerr=8.304136 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.166791E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58223. MP_Allreduce 11000 1091. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.074 185.881 185.882 qs_mol_dyn_low 1 2.0 0.003 0.004 185.437 185.448 qs_forces 11 3.9 0.005 0.012 185.336 185.340 qs_energies 11 4.9 0.001 0.005 178.161 178.170 scf_env_do_scf 11 5.9 0.001 0.001 161.151 161.160 velocity_verlet 10 3.0 0.001 0.002 123.065 123.068 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.977 114.978 dbcsr_multiply_generic 2485 12.5 0.186 0.192 78.568 79.360 qs_scf_new_mos 116 7.6 0.001 0.001 77.986 78.261 qs_scf_loop_do_ot 116 8.6 0.001 0.001 77.985 78.260 ot_scf_mini 116 9.6 0.003 0.004 73.529 73.864 multiply_cannon 2485 13.5 0.558 0.598 54.468 56.966 multiply_cannon_loop 2485 14.5 1.162 1.190 50.623 52.492 init_scf_loop 11 6.9 0.001 0.005 46.054 46.055 ot_mini 116 10.6 0.001 0.001 41.727 42.060 prepare_preconditioner 11 7.9 0.000 0.000 41.920 41.947 make_preconditioner 11 8.9 0.001 0.007 41.920 41.947 make_full_inverse_cholesky 11 9.9 0.012 0.020 35.546 40.567 multiply_cannon_multrec 29820 15.5 14.057 19.515 25.923 30.904 rebuild_ks_matrix 127 8.3 0.001 0.001 29.640 29.932 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.023 29.640 29.931 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.681 26.937 mp_waitall_1 146592 16.7 16.854 26.299 16.854 26.299 qs_ot_get_derivative 116 11.6 0.002 0.002 22.226 22.562 make_m2s 4970 13.5 0.095 0.099 19.832 20.995 make_images 4970 14.5 1.933 2.248 19.528 20.694 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.939 19.510 apply_single 127 13.6 0.001 0.001 18.939 19.510 ot_diis_step 116 11.6 0.018 0.028 19.378 19.380 qs_ot_get_p 127 10.4 0.001 0.002 18.254 18.601 cp_fm_upper_to_full 104 14.8 11.452 16.864 11.452 16.864 cp_fm_cholesky_invert 11 10.9 15.896 15.905 15.896 15.905 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.311 14.860 sum_up_and_integrate 127 10.3 0.139 0.150 14.595 14.621 integrate_v_rspace 127 11.3 0.004 0.006 14.456 14.485 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.360 14.406 calculate_rho_elec 127 8.7 0.172 0.188 14.359 14.405 qs_ot_p2m_diag 82 11.4 0.339 0.385 14.244 14.296 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.998 12.999 make_images_data 4970 15.5 0.061 0.066 10.706 12.818 dbcsr_complete_redistribute 393 12.7 1.503 1.617 8.932 12.694 multiply_cannon_sync_h2d 29820 15.5 11.525 12.483 11.525 12.483 dbcsr_mm_accdrv_process 61748 16.2 7.399 8.330 11.446 11.958 hybrid_alltoall_any 5155 16.4 0.521 2.191 9.653 11.704 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.593 11.346 init_scf_run 11 5.9 0.000 0.001 11.073 11.074 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.072 11.074 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.350 10.013 cp_fm_diag_elpa 82 13.4 0.000 0.001 9.989 9.997 cp_fm_diag_elpa_base 82 14.4 9.041 9.356 9.982 9.989 qs_ot_get_derivative_diag 76 12.4 0.002 0.004 9.079 9.320 mp_alltoall_i22 712 14.1 5.604 9.310 5.604 9.310 pw_transfer 1535 11.6 0.086 0.100 9.059 9.132 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.833 8.916 density_rs2pw 127 9.7 0.006 0.006 6.864 8.191 fft_wrap_pw1pw2_140 519 13.2 1.549 1.581 7.887 7.981 grid_integrate_task_list 127 12.3 7.416 7.905 7.416 7.905 wfi_extrapolate 11 7.9 0.001 0.001 7.668 7.668 cp_fm_cholesky_decompose 22 10.9 7.436 7.543 7.436 7.543 multiply_cannon_metrocomm4 24850 15.5 0.078 0.091 2.817 7.214 mp_irecv_dv 75445 16.2 2.670 6.935 2.670 6.935 calculate_dm_sparse 127 9.5 0.001 0.001 6.265 6.372 rs_pw_transfer 1038 11.9 0.013 0.014 4.555 5.963 fft3d_ps 1281 14.7 2.819 2.892 5.779 5.834 grid_collocate_task_list 127 9.7 5.043 5.734 5.043 5.734 mp_alltoall_d11v 2401 14.1 4.810 5.600 4.810 5.600 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.550 5.587 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.484 4.572 potential_pw2rs 127 12.3 0.023 0.023 4.451 4.465 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.458 4.459 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.326 4.421 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.094 4.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.882000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1087.000000, yerr=25.908931 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.533530E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58209. MP_Allreduce 11002 1175. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 172.274 172.275 qs_mol_dyn_low 1 2.0 0.003 0.004 171.906 171.917 qs_forces 11 3.9 0.004 0.004 171.765 171.769 qs_energies 11 4.9 0.001 0.001 164.218 164.226 scf_env_do_scf 11 5.9 0.001 0.001 146.901 146.907 velocity_verlet 10 3.0 0.001 0.002 113.293 113.300 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 111.492 111.493 dbcsr_multiply_generic 2507 12.6 0.182 0.195 73.785 74.215 qs_scf_new_mos 117 7.6 0.001 0.001 73.112 73.218 qs_scf_loop_do_ot 117 8.6 0.001 0.001 73.111 73.217 ot_scf_mini 117 9.6 0.004 0.004 68.679 68.731 multiply_cannon 2507 13.6 0.582 0.639 54.076 58.576 multiply_cannon_loop 2507 14.6 0.441 0.451 49.456 50.323 ot_mini 117 10.6 0.001 0.001 39.296 39.353 init_scf_loop 11 6.9 0.000 0.000 35.264 35.266 mp_waitall_1 125778 16.7 25.666 32.786 25.666 32.786 prepare_preconditioner 11 7.9 0.000 0.000 31.359 31.384 make_preconditioner 11 8.9 0.000 0.000 31.359 31.384 rebuild_ks_matrix 128 8.3 0.001 0.001 29.759 29.872 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.019 29.759 29.871 make_full_inverse_cholesky 11 9.9 0.017 0.027 29.356 29.609 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.031 27.142 multiply_cannon_multrec 10028 15.6 10.364 14.331 17.647 20.607 ot_diis_step 117 11.6 0.022 0.053 19.926 19.926 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.447 19.759 apply_single 128 13.6 0.001 0.001 19.447 19.758 qs_ot_get_derivative 117 11.6 0.003 0.006 19.304 19.365 multiply_cannon_metrocomm3 10028 15.6 0.024 0.025 12.165 19.135 make_m2s 5014 13.6 0.067 0.070 16.162 18.541 make_images 5014 14.6 2.294 2.828 15.857 18.237 cp_fm_cholesky_invert 11 10.9 17.991 17.996 17.991 17.996 qs_ot_get_p 128 10.4 0.001 0.001 16.510 16.577 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.204 15.238 calculate_rho_elec 128 8.7 0.256 0.267 15.203 15.237 sum_up_and_integrate 128 10.3 0.181 0.190 14.903 14.947 integrate_v_rspace 128 11.3 0.004 0.008 14.722 14.775 qs_ot_p2m_diag 83 11.4 0.496 0.502 12.884 12.903 make_images_data 5014 15.6 0.052 0.060 9.880 12.401 multiply_cannon_sync_h2d 10028 15.6 11.633 12.257 11.633 12.257 hybrid_alltoall_any 5200 16.5 0.820 3.601 9.735 12.119 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.770 11.772 init_scf_run 11 5.9 0.000 0.001 10.448 10.448 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.448 10.448 pw_transfer 1547 11.6 0.086 0.095 9.373 9.398 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 9.149 9.181 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.806 8.817 cp_fm_diag_elpa_base 83 14.4 8.560 8.647 8.799 8.811 grid_integrate_task_list 128 12.3 7.762 8.204 7.762 8.204 fft_wrap_pw1pw2_140 523 13.2 1.914 1.951 8.122 8.153 cp_fm_cholesky_decompose 22 10.9 7.834 7.954 7.834 7.954 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.780 7.821 density_rs2pw 128 9.7 0.006 0.006 6.793 7.687 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.389 7.654 dbcsr_mm_accdrv_process 20762 16.1 2.560 3.363 6.906 7.546 wfi_extrapolate 11 7.9 0.001 0.001 7.515 7.515 mp_allgather_i34 2507 14.6 2.821 7.254 2.821 7.254 calculate_dm_sparse 128 9.5 0.001 0.001 6.084 6.150 grid_collocate_task_list 128 9.7 5.391 6.050 5.391 6.050 mp_alltoall_d11v 2415 14.1 4.816 5.871 4.816 5.871 fft3d_ps 1291 14.7 2.766 2.839 5.622 5.656 dbcsr_complete_redistribute 395 12.7 2.117 2.162 4.965 5.366 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.306 5.307 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.169 5.215 rs_pw_transfer 1046 11.9 0.013 0.014 4.071 4.996 potential_pw2rs 128 12.3 0.026 0.027 4.353 4.367 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.105 4.139 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.556 3.871 multiply_cannon_metrocomm4 7521 15.6 0.023 0.026 1.848 3.772 mp_irecv_dv 28860 15.9 1.813 3.700 1.813 3.700 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.651 3.683 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.638 3.643 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.234 3.564 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.471 3.559 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.275000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1437.181818, yerr=53.514345 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.085046E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59142. MP_Allreduce 11002 1514. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.041 294.382 294.382 qs_mol_dyn_low 1 2.0 0.003 0.004 293.829 293.840 qs_forces 11 3.9 0.005 0.005 293.736 293.741 qs_energies 11 4.9 0.001 0.001 284.419 284.429 scf_env_do_scf 11 5.9 0.001 0.001 262.134 262.148 velocity_verlet 10 3.0 0.001 0.002 211.843 211.851 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 139.227 139.229 init_scf_loop 11 6.9 0.000 0.000 122.658 122.662 prepare_preconditioner 11 7.9 0.000 0.000 117.644 117.669 make_preconditioner 11 8.9 0.000 0.000 117.644 117.669 make_full_inverse_cholesky 11 9.9 0.037 0.039 94.393 114.792 qs_scf_new_mos 117 7.6 0.001 0.001 88.826 88.949 qs_scf_loop_do_ot 117 8.6 0.001 0.001 88.826 88.948 ot_scf_mini 117 9.6 0.004 0.004 84.072 84.114 dbcsr_multiply_generic 2507 12.6 0.213 0.225 82.621 83.188 cp_fm_upper_to_full 105 14.8 52.473 74.660 52.473 74.660 multiply_cannon 2507 13.6 0.717 0.767 58.423 59.061 multiply_cannon_loop 2507 14.6 0.467 0.474 54.766 56.131 ot_mini 117 10.6 0.001 0.001 43.740 43.779 dbcsr_complete_redistribute 395 12.7 4.003 4.064 28.763 41.385 rebuild_ks_matrix 128 8.3 0.001 0.001 38.134 38.178 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 38.133 38.178 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.458 38.061 transfer_fm_to_dbcsr 11 9.9 0.027 0.033 23.204 35.696 qs_ks_update_qs_env 128 7.6 0.001 0.001 35.145 35.185 mp_alltoall_i22 716 14.1 21.022 33.520 21.022 33.520 cp_fm_cholesky_invert 11 10.9 32.995 33.001 32.995 33.001 mp_waitall_1 103674 16.8 27.837 31.751 27.837 31.751 qs_ot_get_p 128 10.4 0.001 0.001 25.027 25.036 qs_ot_get_derivative 117 11.6 0.002 0.002 23.735 23.776 qs_ot_p2m_diag 83 11.4 0.879 0.884 21.066 21.094 make_m2s 5014 13.6 0.076 0.080 19.727 20.632 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.311 20.338 calculate_rho_elec 128 8.7 0.481 0.482 20.311 20.337 make_images 5014 14.6 3.745 3.826 19.249 20.156 ot_diis_step 117 11.6 0.022 0.022 19.980 19.980 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 18.592 19.864 sum_up_and_integrate 128 10.3 0.322 0.324 19.522 19.601 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.224 19.422 apply_single 128 13.6 0.001 0.001 19.224 19.422 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.369 19.373 integrate_v_rspace 128 11.3 0.004 0.004 19.200 19.277 multiply_cannon_multrec 10028 15.6 10.449 12.178 17.945 18.051 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.219 16.220 cp_fm_diag_elpa_base 83 14.4 11.806 13.348 16.216 16.216 multiply_cannon_sync_h2d 10028 15.6 15.659 15.671 15.659 15.671 hybrid_alltoall_any 5200 16.5 1.300 3.034 10.740 12.614 init_scf_run 11 5.9 0.000 0.001 12.334 12.334 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.334 12.334 make_images_data 5014 15.6 0.059 0.062 10.530 12.236 pw_transfer 1547 11.6 0.094 0.095 11.230 11.241 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 10.994 11.003 mp_alltoall_d11v 2415 14.1 8.409 10.164 8.409 10.164 fft_wrap_pw1pw2_140 523 13.2 3.065 3.099 9.792 9.800 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.299 9.340 dbcsr_mm_accdrv_process 20762 16.1 3.693 5.374 7.259 9.091 wfi_extrapolate 11 7.9 0.001 0.001 9.053 9.053 cp_fm_cholesky_decompose 22 10.9 8.723 8.785 8.723 8.785 grid_integrate_task_list 128 12.3 8.596 8.760 8.596 8.760 density_rs2pw 128 9.7 0.006 0.006 7.848 7.999 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.932 7.932 calculate_dm_sparse 128 9.5 0.001 0.001 6.691 6.788 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.316 6.401 grid_collocate_task_list 128 9.7 6.365 6.399 6.365 6.399 rs_scatter_matrices 139 9.7 3.607 4.604 6.069 6.298 fft3d_ps 1291 14.7 2.840 2.851 6.076 6.095 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.970 6.038 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.382000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2805.636364, yerr=145.451818 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 1.255944E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.030 84.621 84.622 qs_energies 1 2.0 0.000 0.000 84.180 84.193 ls_scf 1 3.0 0.001 0.005 83.268 83.282 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.440 72.621 multiply_cannon 111 7.7 0.017 0.021 55.864 57.083 multiply_cannon_loop 111 8.7 0.207 0.221 52.407 53.801 ls_scf_main 1 4.0 0.000 0.002 52.145 52.149 density_matrix_trs4 2 5.0 0.002 0.003 46.668 46.770 ls_scf_init_scf 1 4.0 0.000 0.002 28.089 28.091 ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.988 27.049 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.853 24.871 mp_waitall_1 11031 10.9 22.415 24.667 22.415 24.667 multiply_cannon_multrec 2664 9.7 8.147 8.937 15.423 17.154 multiply_cannon_sync_h2d 2664 9.7 13.598 15.442 13.598 15.442 make_m2s 222 7.7 0.009 0.011 12.954 13.529 make_images 222 8.7 0.099 0.109 12.932 13.508 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.786 12.267 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.434 8.270 make_images_data 222 9.7 0.004 0.005 7.528 8.038 hybrid_alltoall_any 227 10.6 0.215 1.831 6.497 7.883 dbcsr_mm_accdrv_process 4760 10.4 0.504 0.602 6.895 7.851 dbcsr_mm_accdrv_process_sort 4760 11.4 6.192 7.095 6.192 7.095 calculate_norms 4752 9.8 5.491 6.115 5.491 6.115 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.039 5.148 mp_sum_l 807 5.4 3.082 4.628 3.082 4.628 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.062 3.629 mp_irecv_dv 6231 10.9 2.046 3.598 2.046 3.598 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.285 3.467 make_images_sizes 222 9.7 0.000 0.000 0.669 3.329 mp_alltoall_i44 222 10.7 0.669 3.329 0.669 3.329 arnoldi_extremal 4 6.8 0.000 0.000 3.164 3.185 arnoldi_normal_ev 4 7.8 0.001 0.003 3.164 3.185 build_subspace 16 8.4 0.009 0.012 3.072 3.074 ls_scf_post 1 4.0 0.000 0.001 3.034 3.047 ls_scf_store_result 1 5.0 0.000 0.000 2.857 2.897 dbcsr_special_finalize 555 9.7 0.005 0.006 2.403 2.838 dbcsr_merge_single_wm 555 10.7 0.464 0.601 2.394 2.829 make_images_pack 222 9.7 2.208 2.630 2.210 2.631 dbcsr_sort_data 658 11.4 2.186 2.546 2.186 2.546 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.301 2.544 dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.457 2.066 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.241 2.302 buffer_matrices_ensure_size 222 8.7 1.763 2.071 1.763 2.071 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.763 1.764 rebuild_ks_matrix 3 7.3 0.000 0.000 1.753 1.755 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.753 1.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.622000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1127.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 2.064982E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.091 90.696 90.714 qs_energies 1 2.0 0.000 0.000 90.195 90.201 ls_scf 1 3.0 0.000 0.000 88.892 88.898 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.961 75.329 multiply_cannon 111 7.7 0.028 0.042 53.194 56.623 ls_scf_main 1 4.0 0.000 0.000 54.651 54.657 multiply_cannon_loop 111 8.7 0.116 0.122 49.915 52.689 density_matrix_trs4 2 5.0 0.002 0.003 48.991 49.182 ls_scf_init_scf 1 4.0 0.000 0.000 30.780 30.781 mp_waitall_1 9105 10.9 21.174 30.058 21.174 30.058 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.591 29.700 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.114 27.125 multiply_cannon_multrec 1332 9.7 13.089 16.411 22.257 26.759 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.874 20.874 make_m2s 222 7.7 0.006 0.007 15.197 15.938 make_images 222 8.7 1.569 1.917 15.167 15.909 dbcsr_mm_accdrv_process 4041 10.4 0.274 0.447 8.767 10.297 dbcsr_mm_accdrv_process_sort 4041 11.4 8.359 9.850 8.359 9.850 make_images_data 222 9.7 0.004 0.004 8.757 9.712 hybrid_alltoall_any 227 10.6 0.521 2.431 8.217 9.174 mp_sum_l 807 5.4 5.256 7.969 5.256 7.969 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.185 7.930 mp_irecv_dv 3311 11.0 3.165 7.866 3.165 7.866 calculate_norms 2376 9.8 5.995 6.845 5.995 6.845 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.079 6.580 multiply_cannon_sync_h2d 1332 9.7 4.818 6.055 4.818 6.055 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.011 5.228 arnoldi_extremal 4 6.8 0.000 0.000 4.573 4.590 arnoldi_normal_ev 4 7.8 0.001 0.005 4.573 4.590 build_subspace 16 8.4 0.014 0.021 4.325 4.327 ls_scf_post 1 4.0 0.000 0.000 3.461 3.468 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.108 3.340 ls_scf_store_result 1 5.0 0.000 0.000 3.174 3.286 dbcsr_matrix_vector_mult_local 304 10.0 2.727 3.211 2.729 3.213 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.178 2.692 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.564 2.652 make_images_pack 222 9.7 2.023 2.445 2.025 2.447 mp_allgather_i34 111 8.7 0.977 2.379 0.977 2.379 dbcsr_sort_data 436 11.2 1.822 2.041 1.822 2.041 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.863 1.865 dbcsr_data_new 4174 10.1 1.618 1.860 1.618 1.860 rebuild_ks_matrix 3 7.3 0.000 0.000 1.850 1.852 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.850 1.852 buffer_matrices_ensure_size 222 8.7 1.007 1.814 1.007 1.814 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.714000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1707.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 2.776658E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.042 94.634 94.634 qs_energies 1 2.0 0.000 0.000 94.075 94.078 ls_scf 1 3.0 0.000 0.000 92.681 92.684 dbcsr_multiply_generic 111 6.7 0.016 0.019 77.496 77.774 ls_scf_main 1 4.0 0.000 0.000 57.783 57.788 multiply_cannon 111 7.7 0.051 0.114 53.108 57.670 multiply_cannon_loop 111 8.7 0.099 0.105 49.563 53.832 density_matrix_trs4 2 5.0 0.002 0.003 51.869 52.036 mp_waitall_1 7281 11.0 24.323 34.597 24.323 34.597 ls_scf_init_scf 1 4.0 0.000 0.000 31.303 31.306 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.145 30.209 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.390 27.406 multiply_cannon_multrec 888 9.7 12.525 15.038 21.092 24.352 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.302 23.788 make_m2s 222 7.7 0.006 0.007 17.286 18.505 make_images 222 8.7 1.971 2.278 17.248 18.465 hybrid_alltoall_any 227 10.6 0.619 2.874 9.493 10.934 make_images_data 222 9.7 0.003 0.004 9.845 10.905 mp_sum_l 807 5.4 5.549 9.481 5.549 9.481 dbcsr_mm_accdrv_process 3754 10.4 0.254 0.530 8.090 9.256 dbcsr_mm_accdrv_process_sort 3754 11.4 7.644 8.837 7.644 8.837 multiply_cannon_sync_h2d 888 9.7 5.974 7.631 5.974 7.631 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.330 7.606 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.798 7.170 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.467 7.002 mp_irecv_dv 2335 11.1 2.452 6.950 2.452 6.950 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.214 5.389 arnoldi_extremal 4 6.8 0.000 0.000 5.007 5.029 arnoldi_normal_ev 4 7.8 0.001 0.005 5.007 5.029 build_subspace 16 8.4 0.014 0.020 4.710 4.716 calculate_norms 1584 9.8 4.252 4.581 4.252 4.581 mp_allgather_i34 111 8.7 1.384 3.959 1.384 3.959 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.395 3.728 ls_scf_post 1 4.0 0.000 0.000 3.594 3.598 dbcsr_matrix_vector_mult_local 304 10.0 2.995 3.567 2.997 3.569 ls_scf_store_result 1 5.0 0.000 0.000 3.330 3.417 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.814 2.898 make_images_sizes 222 9.7 0.000 0.000 1.056 2.257 mp_alltoall_i44 222 10.7 1.056 2.257 1.056 2.257 dbcsr_sort_data 325 11.1 1.864 2.207 1.864 2.207 make_images_pack 222 9.7 1.890 2.192 1.893 2.195 dbcsr_data_release 9322 10.9 1.311 2.009 1.311 2.009 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.897 1.900 dbcsr_finalize 304 7.8 0.026 0.032 1.603 1.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.634000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2186.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 3.311714E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.097 103.096 103.097 qs_energies 1 2.0 0.000 0.000 102.383 102.394 ls_scf 1 3.0 0.000 0.001 100.736 100.749 dbcsr_multiply_generic 111 6.7 0.017 0.020 84.649 84.845 multiply_cannon 111 7.7 0.063 0.147 58.115 62.204 ls_scf_main 1 4.0 0.000 0.002 58.580 58.583 multiply_cannon_loop 111 8.7 0.115 0.124 53.116 55.816 density_matrix_trs4 2 5.0 0.002 0.003 52.522 52.658 ls_scf_init_scf 1 4.0 0.000 0.002 38.901 38.902 ls_scf_init_matrix_S 1 5.0 0.000 0.001 37.708 37.778 mp_waitall_1 6369 11.0 23.962 36.977 23.962 36.977 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.006 35.247 35.260 multiply_cannon_multrec 1332 9.7 14.152 16.805 21.962 25.048 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 10.528 23.392 make_m2s 222 7.7 0.007 0.008 21.143 22.498 make_images 222 8.7 3.134 3.606 21.093 22.450 make_images_data 222 9.7 0.004 0.004 11.772 13.420 hybrid_alltoall_any 227 10.6 0.796 3.745 11.140 12.944 dbcsr_mm_accdrv_process 3641 10.4 0.211 0.400 7.447 8.976 dbcsr_mm_accdrv_process_sort 3641 11.4 7.075 8.556 7.075 8.556 compute_matrix_preconditioner 1 6.0 0.001 0.001 7.204 7.210 mp_sum_l 807 5.4 3.827 7.032 3.827 7.032 acc_transpose_blocks 1332 9.7 0.007 0.007 5.604 6.697 acc_transpose_blocks_kernels 1332 10.7 0.016 0.017 5.545 6.638 jit_kernel_transpose 1 13.0 5.529 6.621 5.529 6.621 multiply_cannon_sync_h2d 1332 9.7 5.506 6.170 5.506 6.170 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.068 5.996 mp_irecv_dv 3229 10.9 2.046 5.915 2.046 5.915 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.940 5.485 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.495 5.220 arnoldi_extremal 4 6.8 0.000 0.000 5.160 5.173 arnoldi_normal_ev 4 7.8 0.001 0.005 5.160 5.173 build_subspace 16 8.4 0.014 0.021 4.819 4.827 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.510 4.678 calculate_norms 2376 9.8 4.214 4.553 4.214 4.553 mp_allgather_i34 111 8.7 2.107 4.318 2.107 4.318 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.547 3.843 dbcsr_matrix_vector_mult_local 304 10.0 3.153 3.660 3.155 3.662 dbcsr_sort_data 658 11.4 3.071 3.419 3.071 3.419 ls_scf_post 1 4.0 0.001 0.007 3.256 3.267 dbcsr_special_finalize 555 9.7 0.006 0.007 2.823 3.203 dbcsr_merge_single_wm 555 10.7 0.538 0.662 2.814 3.194 ls_scf_store_result 1 5.0 0.000 0.000 3.010 3.059 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.987 3.050 dbcsr_data_release 10477 10.7 1.582 2.413 1.582 2.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=103.097000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2708.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 4.687200E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.059 99.076 99.077 qs_energies 1 2.0 0.000 0.000 98.280 98.285 ls_scf 1 3.0 0.000 0.000 96.186 96.190 dbcsr_multiply_generic 111 6.7 0.018 0.018 77.880 78.074 ls_scf_main 1 4.0 0.000 0.000 61.983 61.984 multiply_cannon 111 7.7 0.096 0.188 55.243 60.830 density_matrix_trs4 2 5.0 0.002 0.003 54.895 55.000 multiply_cannon_loop 111 8.7 0.071 0.087 50.853 52.468 mp_waitall_1 5436 11.0 26.666 32.344 26.666 32.344 ls_scf_init_scf 1 4.0 0.000 0.000 30.583 30.588 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.335 29.388 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.178 27.187 multiply_cannon_multrec 444 9.7 13.950 16.828 20.963 22.886 make_m2s 222 7.7 0.004 0.005 17.826 20.204 make_images 222 8.7 3.718 4.430 17.764 20.144 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.099 16.837 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.352 14.146 make_images_data 222 9.7 0.003 0.004 10.015 12.419 hybrid_alltoall_any 227 10.6 0.787 3.762 9.860 12.296 dbcsr_mm_accdrv_process 3003 10.4 0.164 0.342 6.710 7.847 multiply_cannon_sync_h2d 444 9.7 6.591 7.562 6.591 7.562 dbcsr_mm_accdrv_process_sort 3003 11.4 6.396 7.503 6.396 7.503 mp_allgather_i34 111 8.7 2.622 7.002 2.622 7.002 arnoldi_extremal 4 6.8 0.000 0.000 5.710 5.718 arnoldi_normal_ev 4 7.8 0.002 0.005 5.710 5.718 build_subspace 16 8.4 0.015 0.020 5.325 5.336 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.543 4.703 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.675 4.512 mp_irecv_dv 1241 11.2 1.656 4.483 1.656 4.483 mp_sum_l 807 5.4 2.853 4.457 2.853 4.457 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.100 4.297 dbcsr_matrix_vector_mult_local 304 10.0 3.634 4.106 3.636 4.108 calculate_norms 792 9.8 3.526 3.647 3.526 3.647 ls_scf_post 1 4.0 0.000 0.000 3.621 3.624 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.522 3.604 make_images_sizes 222 9.7 0.000 0.000 1.160 3.472 mp_alltoall_i44 222 10.7 1.160 3.472 1.160 3.472 ls_scf_store_result 1 5.0 0.000 0.000 3.384 3.449 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.928 3.234 dbcsr_finalize 304 7.8 0.062 0.078 2.194 2.266 dbcsr_merge_all 275 8.9 0.472 0.523 2.045 2.104 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.079 2.079 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.061 2.062 rebuild_ks_matrix 3 7.3 0.000 0.000 2.029 2.030 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.028 2.030 dbcsr_data_release 10123 10.8 1.336 2.025 1.336 2.025 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.077000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3593.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_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 8.771817E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.098 108.568 108.568 qs_energies 1 2.0 0.000 0.000 107.179 107.190 ls_scf 1 3.0 0.000 0.000 104.253 104.264 dbcsr_multiply_generic 111 6.7 0.023 0.028 78.115 78.251 ls_scf_main 1 4.0 0.000 0.000 65.875 65.876 density_matrix_trs4 2 5.0 0.002 0.003 56.712 56.760 multiply_cannon 111 7.7 0.181 0.262 50.025 51.988 multiply_cannon_loop 111 8.7 0.067 0.070 46.461 47.548 ls_scf_init_scf 1 4.0 0.000 0.000 34.710 34.710 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.172 33.187 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.352 30.361 mp_waitall_1 4527 11.1 22.199 26.101 22.199 26.101 make_m2s 222 7.7 0.005 0.005 23.917 24.943 make_images 222 8.7 4.584 4.977 23.809 24.835 multiply_cannon_multrec 444 9.7 17.884 18.591 22.457 23.014 make_images_data 222 9.7 0.003 0.004 13.147 15.622 hybrid_alltoall_any 227 10.6 1.662 3.624 12.934 15.591 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.503 10.908 multiply_cannon_sync_h2d 444 9.7 8.848 8.892 8.848 8.892 arnoldi_extremal 4 6.8 0.000 0.000 7.181 7.210 arnoldi_normal_ev 4 7.8 0.004 0.011 7.181 7.210 build_subspace 16 8.4 0.026 0.036 6.625 6.635 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.324 5.446 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.992 5.245 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.132 5.222 dbcsr_matrix_vector_mult_local 304 10.0 4.900 5.183 4.902 5.185 dbcsr_mm_accdrv_process 1814 10.4 0.229 0.318 4.409 4.536 dbcsr_mm_accdrv_process_sort 1814 11.4 4.112 4.246 4.112 4.246 ls_scf_post 1 4.0 0.000 0.000 3.668 3.679 mp_allgather_i34 111 8.7 1.166 3.678 1.166 3.678 make_images_sizes 222 9.7 0.000 0.000 1.441 3.528 mp_alltoall_i44 222 10.7 1.441 3.527 1.441 3.527 ls_scf_store_result 1 5.0 0.000 0.000 3.416 3.427 calculate_norms 792 9.8 3.243 3.278 3.243 3.278 dbcsr_finalize 304 7.8 0.082 0.089 3.089 3.164 dbcsr_merge_all 275 8.9 0.891 0.916 2.873 2.943 qs_energies_init_hamiltonians 1 3.0 0.005 0.012 2.896 2.896 dbcsr_complete_redistribute 5 7.6 1.425 1.467 2.766 2.876 dbcsr_data_release 12724 10.6 2.329 2.838 2.329 2.838 mp_sum_l 807 5.4 1.849 2.578 1.849 2.578 matrix_ls_to_qs 2 6.0 0.000 0.000 2.428 2.540 dbcsr_sort_data 325 11.1 2.442 2.499 2.442 2.499 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.459 2.460 rebuild_ks_matrix 3 7.3 0.000 0.000 2.393 2.394 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.393 2.394 dbcsr_new_transposed 4 7.5 0.244 0.254 2.273 2.290 dbcsr_frobenius_norm 74 6.6 2.056 2.132 2.194 2.236 dbcsr_add_d 103 6.2 0.000 0.000 2.157 2.224 dbcsr_add_anytype 103 7.2 0.860 0.892 2.157 2.224 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.568000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.330112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 495719968. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.066 227.557 227.557 qs_mol_dyn_low 1 2.0 0.004 0.045 226.605 226.626 qs_forces 5 3.8 0.005 0.028 226.486 226.487 qs_energies 5 4.8 0.001 0.012 223.437 223.464 scf_env_do_scf 5 5.8 0.000 0.001 205.699 205.701 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 179.595 179.596 qs_scf_new_mos 105 7.6 0.000 0.001 139.179 139.343 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.178 139.342 dbcsr_multiply_generic 1445 12.2 0.125 0.135 133.672 134.188 ot_scf_mini 105 9.6 0.003 0.004 129.573 129.707 multiply_cannon 1445 13.2 0.275 0.289 115.514 117.667 multiply_cannon_loop 1445 14.2 2.377 2.496 113.814 115.249 velocity_verlet 4 3.0 0.001 0.001 104.786 104.786 ot_mini 105 10.6 0.001 0.001 58.182 58.325 multiply_cannon_multrec 69360 15.2 31.883 37.050 39.470 44.838 qs_ot_get_p 112 10.4 0.001 0.001 41.711 41.965 mp_waitall_1 488190 16.1 33.083 41.297 33.083 41.297 qs_ot_get_derivative 55 11.6 0.001 0.001 36.602 36.777 multiply_cannon_sync_h2d 69360 15.2 30.905 35.603 30.905 35.603 multiply_cannon_metrocomm3 69360 15.2 0.194 0.208 24.247 31.831 qs_ot_p2m_diag 40 11.0 0.020 0.033 31.020 31.095 rebuild_ks_matrix 110 8.4 0.000 0.000 29.123 29.314 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.016 29.122 29.314 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.029 28.030 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.672 26.843 init_scf_loop 7 6.6 0.000 0.005 26.073 26.074 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.965 23.252 apply_single 62 13.6 0.000 0.000 22.965 23.252 cp_fm_syevd 40 13.0 0.000 0.000 22.794 22.945 prepare_preconditioner 7 7.6 0.000 0.001 21.216 21.244 make_preconditioner 7 8.6 0.000 0.002 21.216 21.244 ot_new_cg_direction 55 11.6 0.001 0.001 20.962 20.962 cp_fm_redistribute_end 40 14.0 9.076 18.108 9.080 18.110 cp_fm_syevd_base 40 14.0 9.022 18.059 9.022 18.059 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.238 17.601 calculate_rho_elec 110 8.6 0.030 0.033 17.238 17.600 init_scf_run 5 5.8 0.000 0.001 15.048 15.049 scf_env_initial_rho_setup 5 6.8 0.001 0.003 15.048 15.049 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.569 14.736 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.162 14.225 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.337 13.461 rs_pw_transfer 690 11.5 0.011 0.013 11.444 12.797 density_rs2pw 110 9.6 0.006 0.007 11.363 12.760 pw_transfer 1645 12.4 0.084 0.106 12.117 12.364 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 11.974 12.226 mp_sum_l 4684 12.4 11.399 12.202 11.399 12.202 calculate_dm_sparse 110 9.5 0.000 0.001 11.189 11.346 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 10.638 10.655 qs_vxc_create 110 10.4 0.002 0.006 10.459 10.504 acc_transpose_blocks 69360 15.2 0.359 0.376 9.588 10.470 fft_wrap_pw1pw2_240 915 15.0 1.194 1.287 10.173 10.407 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 10.235 10.289 calculate_first_density_matrix 1 7.0 0.000 0.003 10.222 10.257 cp_fm_cholesky_invert 7 10.6 9.931 9.939 9.931 9.939 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 9.785 9.835 check_diag 80 13.5 8.587 8.902 9.439 9.615 multiply_cannon_metrocomm1 69360 15.2 0.090 0.097 4.429 9.313 sum_up_and_integrate 60 10.3 0.028 0.031 8.718 8.731 integrate_v_rspace 60 11.3 0.002 0.002 8.690 8.704 fft3d_pb 915 16.0 2.385 2.670 8.231 8.493 acc_transpose_blocks_kernels 69360 16.2 0.846 0.890 7.692 8.481 dbcsr_mm_accdrv_process 154766 15.8 3.983 4.143 7.455 8.203 jit_kernel_transpose 5 15.0 6.846 7.607 6.846 7.607 xc_rho_set_and_dset_create 110 12.4 0.076 0.097 7.271 7.543 xc_vxc_pw_create 60 11.3 0.039 0.053 6.987 7.033 make_full_single_inverse 7 9.6 0.001 0.007 6.797 6.824 make_m2s 2890 13.2 0.078 0.087 6.259 6.821 make_images 2890 14.2 0.240 0.259 6.154 6.715 xc_pw_derive 510 13.4 0.005 0.007 6.176 6.261 mp_waitany 7680 13.5 4.422 5.816 4.422 5.816 mp_alltoall_z22v 2340 17.7 5.292 5.579 5.292 5.579 potential_pw2rs 60 12.3 0.003 0.003 4.915 4.945 multiply_cannon_metrocomm4 67915 15.2 0.182 0.199 2.062 4.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.557000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=556.000000, yerr=3.521363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 84b2f9aa0f09507e2a4b2e9d2bb8845fba8bdde6 Summary: empty Status: OK