=== 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: a5f008ff72915fffd70f18d34c54035508798718 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, 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 (03.02.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/01 job id: 45846820 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/02 job id: 45846821 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/03 job id: 45846822 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/04 job id: 45846823 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/05 job id: 45846824 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/06 job id: 45846825 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/07 job id: 45846826 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/08 job id: 45846827 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/09 job id: 45846828 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/10 job id: 45846829 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/11 job id: 45846830 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/12 job id: 45846831 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/13 job id: 45846834 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/14 job id: 45846838 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/15 job id: 45846840 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/16 job id: 45846841 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/17 job id: 45846842 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/18 job id: 45846843 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/19 job id: 45846846 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/20 job id: 45846848 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/21 job id: 45846852 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/22 job id: 45846854 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/23 job id: 45846855 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/24 job id: 45846856 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/25 job id: 45846857 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/26 job id: 45846858 --- 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/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/27 job id: 45846859 --- 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/a5f008ff72915fffd70f18d34c54035508798718_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 0.056 0.058 137.188 137.189 farming_run 1 2.0 135.667 135.672 137.126 137.141 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.460883E+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 0.024 116.397 116.397 qs_energies 1 2.0 0.000 0.000 115.803 115.804 mp2_main 1 3.0 0.000 0.000 113.721 113.722 mp2_gpw_main 1 4.0 0.141 0.147 112.694 112.696 mp2_ri_gpw_compute_in 1 5.0 0.174 0.195 93.676 94.173 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.463 55.961 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.165 41.780 47.265 get_2c_integrals 1 6.0 0.000 0.000 37.290 38.040 integrate_v_rspace 273 8.0 0.434 0.449 25.114 30.318 pw_transfer 6555 10.6 0.371 0.381 27.359 28.051 grid_integrate_task_list 273 9.0 20.934 26.612 20.934 26.612 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.015 26.577 fft_wrap_pw1pw2_100 2178 12.4 1.199 1.364 23.547 24.095 compute_2c_integrals 1 7.0 0.020 0.020 19.615 19.615 compute_2c_integrals_loop_lm 1 8.0 0.010 0.010 18.876 19.282 mp2_eri_2c_integrate_gpw 1 9.0 2.372 2.420 18.865 19.271 rpa_ri_compute_en 1 5.0 0.009 0.011 18.787 18.951 cp_fm_cholesky_decompose 12 8.2 17.604 18.337 17.604 18.337 cholesky_decomp 1 7.0 0.000 0.000 16.523 17.260 fft3d_s 5443 13.4 16.142 16.517 16.164 16.538 ao_to_mo_and_store_B_mult_1 272 7.0 10.858 15.597 10.858 15.597 calculate_wavefunction 272 8.0 5.486 5.637 12.592 13.221 rpa_num_int 1 6.0 0.001 0.016 10.548 10.558 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.495 10.514 calc_mat_Q 8 8.0 0.000 0.000 9.368 9.464 contract_S_to_Q 8 9.0 0.000 0.000 8.792 8.885 calc_potential_gpw 544 9.5 0.005 0.006 8.190 8.601 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.190 8.462 parallel_gemm_fm 14 9.1 0.000 0.000 8.381 8.457 parallel_gemm_fm_cosma 14 10.1 8.381 8.457 8.381 8.457 potential_pw2rs 545 10.0 0.107 0.109 7.719 8.425 collocate_single_gaussian 272 10.0 0.040 0.042 7.482 7.753 create_integ_mat 1 6.0 0.014 0.027 7.637 7.646 array2fm 1 7.0 0.000 0.000 6.629 7.076 pw_scatter_s 2720 13.7 4.408 4.586 4.408 4.586 pw_gather_s 2722 13.2 3.865 4.104 3.865 4.104 array2fm_buffer_send 1 8.0 2.905 3.097 2.905 3.097 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.695683, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2732.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 0.036 0.044 400.629 400.630 farming_run 1 2.0 399.068 399.087 400.585 400.594 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.226351E+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 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 0.011 0.030 210.222 210.223 qs_energies 1 2.0 0.000 0.000 209.951 209.965 scf_env_do_scf 1 3.0 0.000 0.000 106.540 106.540 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.649 105.657 rebuild_ks_matrix 4 6.0 0.000 0.000 105.648 105.656 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.648 105.656 hfx_ks_matrix 4 8.0 0.001 0.001 105.266 105.271 integrate_four_center 4 9.0 0.144 0.454 105.266 105.270 mp2_main 1 3.0 0.000 0.000 103.122 103.137 mp2_gpw_main 1 4.0 0.036 0.063 102.227 102.243 integrate_four_center_main 4 10.0 0.089 0.617 96.555 99.287 integrate_four_center_bin 265 11.0 96.466 99.280 96.466 99.280 init_scf_loop 1 4.0 0.000 0.000 92.208 92.208 mp2_ri_gpw_compute_in 1 5.0 0.070 0.089 75.070 76.179 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.596 55.700 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 42.249 47.231 integrate_v_rspace 95 8.0 0.398 0.568 28.604 33.421 pw_transfer 2240 10.6 0.143 0.159 29.910 30.365 ao_to_mo_and_store_B_mult_1 91 7.0 10.667 29.777 10.667 29.777 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.922 29.375 grid_integrate_task_list 95 9.0 23.896 28.934 23.896 28.934 mp2_ri_gpw_compute_en 1 5.0 0.056 0.069 27.007 28.827 fft_wrap_pw1pw2_100 730 12.4 1.278 1.441 26.617 27.103 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.886 25.247 25.258 get_2c_integrals 1 6.0 0.000 0.000 20.376 20.415 compute_2c_integrals 1 7.0 0.005 0.013 19.352 19.370 compute_2c_integrals_loop_lm 1 8.0 0.004 0.012 18.864 19.219 mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.904 18.860 19.219 fft3d_s 1823 13.4 18.421 18.770 18.434 18.783 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.331 14.331 calculate_wavefunction 91 8.0 2.029 2.060 9.758 9.975 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.583 8.867 9.577 potential_pw2rs 186 10.0 0.033 0.035 8.611 9.177 local_gemm 172 8.0 8.311 9.012 8.311 9.012 mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.518 8.164 8.650 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.249 8.498 calc_potential_gpw 182 9.5 0.002 0.002 7.941 8.215 collocate_single_gaussian 91 10.0 0.017 0.022 7.870 8.074 mp_sendrecv_dm3 2068 8.0 6.208 6.703 6.208 6.703 mp2_ri_gpw_compute_en_ener 172 7.0 6.333 6.421 6.333 6.421 mp_sync 37 10.5 3.371 5.588 3.371 5.588 pw_gather_s 912 13.2 4.881 5.451 4.881 5.451 pw_scatter_s 910 13.7 3.950 4.251 3.950 4.251 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.227098, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1513.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 455.811072E+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 0.061 0.093 54.599 54.600 qs_mol_dyn_low 1 2.0 0.003 0.003 53.879 53.888 qs_forces 11 3.9 0.002 0.003 53.814 53.815 qs_energies 11 4.9 0.001 0.001 52.357 52.373 scf_env_do_scf 11 5.9 0.001 0.001 45.655 45.655 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.600 43.600 dbcsr_multiply_generic 2286 12.5 0.092 0.097 33.648 34.024 qs_scf_new_mos 108 7.5 0.000 0.001 33.460 33.772 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.459 33.771 ot_scf_mini 108 9.5 0.002 0.002 31.763 31.942 multiply_cannon 2286 13.5 0.188 0.193 26.434 27.983 multiply_cannon_loop 2286 14.5 1.465 1.546 25.759 27.348 velocity_verlet 10 3.0 0.001 0.001 25.313 25.314 ot_mini 108 10.5 0.001 0.001 19.107 19.352 qs_ot_get_derivative 108 11.5 0.001 0.001 16.221 16.385 mp_waitall_1 245248 16.5 8.417 14.602 8.417 14.602 multiply_cannon_metrocomm3 54864 15.5 0.070 0.078 6.010 12.728 multiply_cannon_multrec 54864 15.5 4.302 6.697 7.797 11.233 qs_ot_get_p 119 10.4 0.001 0.001 8.014 8.340 rebuild_ks_matrix 119 8.3 0.000 0.000 7.891 8.016 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 7.891 8.015 multiply_cannon_sync_h2d 54864 15.5 5.995 7.103 5.995 7.103 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.963 7.073 mp_sum_l 7207 12.9 5.354 6.989 5.354 6.989 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.480 5.889 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.473 5.591 init_scf_run 11 5.9 0.000 0.001 5.431 5.431 scf_env_initial_rho_setup 11 6.9 0.018 0.030 5.431 5.431 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.337 5.376 dbcsr_mm_accdrv_process 76910 16.1 1.126 1.784 3.416 4.782 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.535 4.536 sum_up_and_integrate 119 10.3 0.012 0.015 4.520 4.527 integrate_v_rspace 119 11.3 0.002 0.003 4.508 4.516 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.333 4.334 cp_fm_redistribute_end 50 14.0 2.211 4.310 2.218 4.313 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.181 4.298 calculate_rho_elec 119 8.7 0.012 0.017 4.181 4.298 cp_fm_diag_elpa_base 50 14.0 2.089 4.202 2.093 4.211 calculate_dm_sparse 119 9.5 0.000 0.001 3.297 3.469 calculate_first_density_matrix 1 7.0 0.000 0.000 3.298 3.319 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.918 3.111 apply_single 119 13.6 0.000 0.000 2.918 3.111 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.741 2.998 jit_kernel_multiply 13 15.8 2.230 2.947 2.230 2.947 rs_pw_transfer 974 11.9 0.012 0.013 2.809 2.906 ot_diis_step 108 11.5 0.006 0.006 2.616 2.616 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.495 2.588 acc_transpose_blocks 54864 15.5 0.229 0.256 2.040 2.522 density_rs2pw 119 9.7 0.004 0.005 2.216 2.326 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.296 2.298 grid_integrate_task_list 119 12.3 2.009 2.123 2.009 2.123 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.054 2.101 wfi_extrapolate 11 7.9 0.001 0.001 2.059 2.059 init_scf_loop 11 6.9 0.000 0.000 2.039 2.039 potential_pw2rs 119 12.3 0.004 0.004 1.879 1.894 mp_sum_d 4135 12.0 1.291 1.892 1.291 1.892 pw_transfer 1439 11.6 0.052 0.056 1.724 1.798 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.759 1.776 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.649 1.725 make_m2s 4572 13.5 0.053 0.056 1.570 1.622 make_images 4572 14.5 0.132 0.138 1.488 1.540 mp_waitany 12084 13.8 1.289 1.481 1.289 1.481 mp_alltoall_d11v 2130 13.8 1.248 1.413 1.248 1.413 acc_transpose_blocks_kernels 54864 16.5 0.245 0.379 1.080 1.387 grid_collocate_task_list 119 9.7 1.292 1.376 1.292 1.376 fft3d_ps 1201 14.6 0.367 0.472 1.293 1.363 fft_wrap_pw1pw2_140 487 13.2 0.183 0.199 1.273 1.346 parallel_gemm_fm 81 9.0 0.000 0.000 1.203 1.221 parallel_gemm_fm_cosma 81 10.0 1.203 1.221 1.203 1.221 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.710 1.117 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.600000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=434.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 489.189376E+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 1432826. 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 0.089 0.391 43.599 43.903 qs_mol_dyn_low 1 2.0 0.003 0.003 42.771 42.789 qs_forces 11 3.9 0.002 0.003 42.711 42.714 qs_energies 11 4.9 0.001 0.001 40.526 40.532 scf_env_do_scf 11 5.9 0.001 0.001 34.332 34.332 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 31.537 31.538 dbcsr_multiply_generic 2286 12.5 0.099 0.102 22.651 22.994 qs_scf_new_mos 108 7.5 0.001 0.001 21.336 21.585 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.336 21.584 ot_scf_mini 108 9.5 0.002 0.003 20.428 20.603 velocity_verlet 10 3.0 0.001 0.001 19.465 19.466 multiply_cannon 2286 13.5 0.209 0.219 17.051 18.664 multiply_cannon_loop 2286 14.5 0.890 0.976 15.834 17.382 ot_mini 108 10.5 0.001 0.001 12.480 12.716 mp_waitall_1 200699 16.5 6.278 11.375 6.278 11.375 qs_ot_get_derivative 108 11.5 0.001 0.001 9.992 10.168 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.296 9.812 multiply_cannon_multrec 27432 15.5 1.989 4.305 6.037 9.032 rebuild_ks_matrix 119 8.3 0.000 0.000 8.179 8.315 qs_ks_build_kohn_sham_matrix 119 9.3 0.223 0.435 8.178 8.315 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.862 6.985 dbcsr_mm_accdrv_process 47894 16.0 3.206 5.313 3.979 6.047 qs_ot_get_p 119 10.4 0.001 0.001 4.991 5.228 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.843 4.915 init_scf_run 11 5.9 0.000 0.001 4.832 4.832 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.832 4.832 sum_up_and_integrate 119 10.3 0.024 0.028 4.691 4.699 integrate_v_rspace 119 11.3 0.002 0.003 4.666 4.676 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.409 4.443 calculate_rho_elec 119 8.7 0.021 0.024 4.409 4.443 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.293 4.396 apply_single 119 13.6 0.000 0.000 3.293 4.396 mp_sum_l 7207 12.9 2.329 4.277 2.329 4.277 rs_pw_transfer 974 11.9 0.010 0.011 3.645 4.072 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.421 3.439 calculate_first_density_matrix 1 7.0 0.000 0.000 3.177 3.179 density_rs2pw 119 9.7 0.004 0.004 2.725 3.160 make_m2s 4572 13.5 0.052 0.054 2.841 3.115 make_images 4572 14.5 0.201 0.238 2.754 3.026 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.967 2.968 multiply_cannon_sync_h2d 27432 15.5 2.208 2.876 2.208 2.876 init_scf_loop 11 6.9 0.000 0.000 2.768 2.769 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.568 2.569 calculate_dm_sparse 119 9.5 0.000 0.001 2.484 2.567 cp_fm_redistribute_end 50 14.0 1.296 2.529 1.305 2.535 cp_fm_diag_elpa_base 50 14.0 1.189 2.401 1.221 2.459 ot_diis_step 108 11.5 0.010 0.011 2.436 2.437 potential_pw2rs 119 12.3 0.006 0.006 2.382 2.403 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.271 2.361 pw_transfer 1439 11.6 0.065 0.069 2.168 2.205 jit_kernel_multiply 10 16.3 0.722 2.140 0.722 2.140 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.076 2.115 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.997 2.000 grid_integrate_task_list 119 12.3 1.824 1.934 1.824 1.934 acc_transpose_blocks 27432 15.5 0.109 0.113 1.510 1.817 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.769 1.808 prepare_preconditioner 11 7.9 0.000 0.000 1.775 1.804 make_preconditioner 11 8.9 0.000 0.000 1.775 1.804 make_images_data 4572 15.5 0.045 0.051 1.253 1.770 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.662 1.717 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.697 1.708 fft3d_ps 1201 14.6 0.517 0.572 1.628 1.665 hybrid_alltoall_any 4725 16.4 0.051 0.113 1.071 1.621 wfi_extrapolate 11 7.9 0.001 0.001 1.599 1.599 fft_wrap_pw1pw2_140 487 13.2 0.202 0.212 1.519 1.559 mp_alltoall_d11v 2130 13.8 1.348 1.485 1.348 1.485 mp_allgather_i34 2286 14.5 0.646 1.429 0.646 1.429 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.375 1.389 grid_collocate_task_list 119 9.7 1.226 1.366 1.226 1.366 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.198 1.246 acc_transpose_blocks_kernels 27432 16.5 0.181 0.269 0.981 1.226 mp_waitany 5720 13.7 0.758 1.217 0.758 1.217 mp_sum_d 4135 12.0 0.612 1.118 0.612 1.118 make_images_sizes 4572 15.5 0.005 0.005 0.776 1.081 mp_alltoall_i44 4572 16.5 0.771 1.076 0.771 1.076 qs_energies_init_hamiltonians 11 5.9 0.010 0.017 1.001 1.003 rs_pw_transfer_RS2PW_140 130 11.5 0.141 0.149 0.569 0.984 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.609 0.880 0.980 jit_kernel_transpose 5 15.5 0.800 0.965 0.800 0.965 mp_alltoall_z22v 1201 16.6 0.829 0.936 0.829 0.936 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=43.903000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.909091, yerr=1.443137 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 523.223040E+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 1939030. 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 0.126 0.189 40.019 40.020 qs_mol_dyn_low 1 2.0 0.003 0.003 38.688 38.693 qs_forces 11 3.9 0.002 0.003 38.625 38.628 qs_energies 11 4.9 0.002 0.014 36.964 36.971 scf_env_do_scf 11 5.9 0.003 0.017 30.245 30.247 scf_env_do_scf_inner_loop 108 6.5 0.008 0.046 27.097 27.099 dbcsr_multiply_generic 2286 12.5 0.103 0.105 19.001 19.304 qs_scf_new_mos 108 7.5 0.001 0.001 17.748 17.780 qs_scf_loop_do_ot 108 8.5 0.007 0.049 17.747 17.780 velocity_verlet 10 3.0 0.001 0.001 17.150 17.152 ot_scf_mini 108 9.5 0.002 0.004 16.924 16.955 multiply_cannon 2286 13.5 0.196 0.205 14.738 15.764 multiply_cannon_loop 2286 14.5 0.629 0.662 13.739 15.018 ot_mini 108 10.5 0.001 0.001 9.822 9.856 qs_ot_get_derivative 108 11.5 0.001 0.001 8.155 8.188 multiply_cannon_multrec 18288 15.5 2.027 3.065 7.784 8.131 rebuild_ks_matrix 119 8.3 0.000 0.000 7.126 7.204 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.126 7.203 dbcsr_mm_accdrv_process 38222 16.0 4.843 6.698 5.674 6.817 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.336 6.401 mp_waitall_1 158411 16.6 3.458 5.357 3.458 5.357 init_scf_run 11 5.9 0.000 0.001 5.248 5.248 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.248 5.248 qs_ot_get_p 119 10.4 0.001 0.001 4.758 4.792 sum_up_and_integrate 119 10.3 0.032 0.032 4.553 4.563 integrate_v_rspace 119 11.3 0.003 0.003 4.521 4.535 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.112 4.149 calculate_rho_elec 119 8.7 0.031 0.031 4.112 4.148 calculate_first_density_matrix 1 7.0 0.001 0.007 3.792 3.794 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.006 3.641 rs_pw_transfer 974 11.9 0.009 0.010 3.330 3.548 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.636 3.501 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.448 3.461 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.138 3.138 init_scf_loop 11 6.9 0.006 0.047 3.124 3.126 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.827 2.837 cp_fm_diag_elpa_base 50 14.0 2.801 2.815 2.825 2.835 density_rs2pw 119 9.7 0.004 0.004 2.557 2.789 make_m2s 4572 13.5 0.044 0.045 2.270 2.551 calculate_dm_sparse 119 9.5 0.000 0.001 2.507 2.525 mp_sum_l 7207 12.9 2.007 2.501 2.007 2.501 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.141 2.498 apply_single 119 13.6 0.000 0.000 2.141 2.498 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.468 2.470 make_images 4572 14.5 0.191 0.204 2.186 2.467 potential_pw2rs 119 12.3 0.007 0.008 2.252 2.264 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.200 2.218 prepare_preconditioner 11 7.9 0.000 0.000 2.163 2.169 make_preconditioner 11 8.9 0.002 0.017 2.163 2.169 pw_transfer 1439 11.6 0.065 0.069 2.128 2.156 jit_kernel_multiply 8 16.3 0.781 2.120 0.781 2.120 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.991 2.086 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.036 2.065 grid_integrate_task_list 119 12.3 1.815 1.942 1.815 1.942 qs_ot_get_derivative_diag 49 12.0 0.003 0.018 1.898 1.909 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.794 1.802 ot_diis_step 108 11.5 0.011 0.011 1.606 1.606 acc_transpose_blocks 18288 15.5 0.075 0.077 1.542 1.570 fft3d_ps 1201 14.6 0.528 0.545 1.525 1.557 fft_wrap_pw1pw2_140 487 13.2 0.252 0.258 1.532 1.556 multiply_cannon_sync_h2d 18288 15.5 1.359 1.547 1.359 1.547 grid_collocate_task_list 119 9.7 1.221 1.411 1.221 1.411 wfi_extrapolate 11 7.9 0.001 0.001 1.355 1.355 make_images_data 4572 15.5 0.045 0.048 1.016 1.318 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.868 1.169 qs_energies_init_hamiltonians 11 5.9 0.011 0.029 1.167 1.169 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 1.104 1.124 mp_alltoall_d11v 2130 13.8 0.900 1.094 0.900 1.094 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.998 1.021 mp_waitany 9880 13.7 0.742 0.986 0.742 0.986 rs_pw_transfer_RS2PW_140 130 11.5 0.132 0.155 0.734 0.967 mp_allgather_i34 2286 14.5 0.458 0.936 0.458 0.936 jit_kernel_transpose 5 15.6 0.895 0.916 0.895 0.916 cp_fm_cholesky_invert 11 10.9 0.901 0.907 0.901 0.907 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.877 0.891 mp_alltoall_z22v 1201 16.6 0.810 0.890 0.810 0.890 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=40.020000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.727273, yerr=1.813631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 557.256704E+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 0.108 0.219 43.368 43.369 qs_mol_dyn_low 1 2.0 0.006 0.025 42.108 42.115 qs_forces 11 3.9 0.002 0.003 42.044 42.047 qs_energies 11 4.9 0.006 0.026 40.062 40.070 scf_env_do_scf 11 5.9 0.001 0.002 33.010 33.011 scf_env_do_scf_inner_loop 108 6.5 0.009 0.034 28.849 28.863 dbcsr_multiply_generic 2286 12.5 0.099 0.102 20.366 20.575 velocity_verlet 10 3.0 0.001 0.001 19.583 19.585 qs_scf_new_mos 108 7.5 0.001 0.001 19.301 19.366 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.300 19.366 ot_scf_mini 108 9.5 0.003 0.003 18.325 18.385 multiply_cannon 2286 13.5 0.221 0.239 16.024 16.358 multiply_cannon_loop 2286 14.5 0.930 0.961 14.956 15.359 ot_mini 108 10.5 0.001 0.001 10.311 10.386 multiply_cannon_multrec 27432 15.5 2.463 3.194 9.473 9.875 qs_ot_get_derivative 108 11.5 0.001 0.001 8.448 8.509 dbcsr_mm_accdrv_process 47916 15.9 5.739 8.125 6.917 8.238 rebuild_ks_matrix 119 8.3 0.000 0.000 7.468 7.515 qs_ks_build_kohn_sham_matrix 119 9.3 0.031 0.061 7.468 7.515 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.514 6.554 qs_ot_get_p 119 10.4 0.001 0.006 5.453 5.546 init_scf_run 11 5.9 0.000 0.001 5.427 5.432 scf_env_initial_rho_setup 11 6.9 0.003 0.016 5.427 5.432 sum_up_and_integrate 119 10.3 0.035 0.039 4.540 4.561 integrate_v_rspace 119 11.3 0.003 0.003 4.504 4.526 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.262 4.303 calculate_rho_elec 119 8.7 0.040 0.046 4.261 4.302 init_scf_loop 11 6.9 0.001 0.004 4.131 4.158 calculate_first_density_matrix 1 7.0 0.007 0.051 3.734 3.742 mp_waitall_1 137007 16.6 2.772 3.447 2.772 3.447 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.970 3.431 qs_ot_p2m_diag 50 11.0 0.047 0.271 3.329 3.338 rs_pw_transfer 974 11.9 0.009 0.010 3.068 3.273 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.933 2.965 prepare_preconditioner 11 7.9 0.000 0.000 2.953 2.961 make_preconditioner 11 8.9 0.000 0.002 2.953 2.961 make_m2s 4572 13.5 0.054 0.056 2.740 2.883 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.529 2.877 density_rs2pw 119 9.7 0.004 0.005 2.616 2.816 make_images 4572 14.5 0.271 0.332 2.632 2.773 calculate_dm_sparse 119 9.5 0.000 0.000 2.690 2.749 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.127 2.583 apply_single 119 13.6 0.000 0.000 2.127 2.582 pw_transfer 1439 11.6 0.065 0.071 2.473 2.534 jit_kernel_multiply 10 15.8 1.119 2.476 1.119 2.476 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.381 2.446 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.396 2.398 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.386 2.393 cp_fm_diag_elpa_base 50 14.0 2.347 2.365 2.383 2.390 potential_pw2rs 119 12.3 0.008 0.009 2.243 2.268 qs_ot_get_derivative_diag 49 12.0 0.005 0.015 2.177 2.205 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.130 2.143 fft_wrap_pw1pw2_140 487 13.2 0.298 0.352 1.866 1.936 mp_sum_l 7207 12.9 1.307 1.925 1.307 1.925 grid_integrate_task_list 119 12.3 1.819 1.875 1.819 1.875 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.845 1.855 fft3d_ps 1201 14.6 0.561 0.622 1.810 1.851 acc_transpose_blocks 27432 15.5 0.113 0.115 1.772 1.831 ot_diis_step 108 11.5 0.012 0.012 1.820 1.820 wfi_extrapolate 11 7.9 0.001 0.001 1.491 1.491 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.894 1.472 grid_collocate_task_list 119 9.7 1.237 1.373 1.237 1.373 make_images_data 4572 15.5 0.045 0.049 1.115 1.325 qs_energies_init_hamiltonians 11 5.9 0.007 0.014 1.290 1.292 dbcsr_complete_redistribute 329 12.2 0.139 0.200 0.961 1.250 cp_fm_upper_to_full 72 14.2 0.852 1.224 0.852 1.224 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 1.150 1.200 mp_alltoall_z22v 1201 16.6 1.114 1.191 1.114 1.191 arnoldi_extremal 119 11.4 0.008 0.052 1.159 1.190 arnoldi_normal_ev 119 12.4 0.013 0.092 1.150 1.185 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.162 1.181 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.932 1.160 multiply_cannon_sync_h2d 27432 15.5 0.985 1.071 0.985 1.071 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.047 1.052 mp_alltoall_d11v 2130 13.8 0.908 1.018 0.908 1.018 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.695 0.976 cp_fm_cholesky_invert 11 10.9 0.963 0.966 0.963 0.966 jit_kernel_transpose 5 15.6 0.882 0.940 0.882 0.940 mp_sum_d 4133 12.0 0.669 0.895 0.669 0.895 mp_waitany 7280 13.7 0.672 0.890 0.672 0.890 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.796 0.877 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=43.369000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.363636, yerr=2.422348 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 600.637440E+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 0.053 0.076 34.254 34.266 qs_mol_dyn_low 1 2.0 0.003 0.003 33.289 33.295 qs_forces 11 3.9 0.002 0.002 33.070 33.071 qs_energies 11 4.9 0.001 0.001 31.071 31.074 scf_env_do_scf 11 5.9 0.001 0.002 25.377 25.378 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 22.352 22.353 velocity_verlet 10 3.0 0.001 0.001 16.546 16.558 dbcsr_multiply_generic 2286 12.5 0.093 0.107 13.879 14.034 qs_scf_new_mos 108 7.5 0.001 0.001 13.213 13.243 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.213 13.242 ot_scf_mini 108 9.5 0.002 0.002 12.439 12.461 multiply_cannon 2286 13.5 0.230 0.237 10.554 10.984 multiply_cannon_loop 2286 14.5 0.326 0.339 9.420 9.715 ot_mini 108 10.5 0.001 0.001 6.856 6.884 rebuild_ks_matrix 119 8.3 0.000 0.000 6.760 6.791 qs_ks_build_kohn_sham_matrix 119 9.3 0.066 0.124 6.759 6.791 multiply_cannon_multrec 9144 15.5 1.590 1.805 5.905 6.108 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.959 5.988 qs_ot_get_derivative 108 11.5 0.001 0.001 5.453 5.478 dbcsr_mm_accdrv_process 12550 15.8 3.114 4.192 4.215 4.295 sum_up_and_integrate 119 10.3 0.038 0.042 4.187 4.191 integrate_v_rspace 119 11.3 0.003 0.003 4.149 4.153 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.133 4.149 calculate_rho_elec 119 8.7 0.060 0.061 4.132 4.148 init_scf_run 11 5.9 0.000 0.001 3.747 3.747 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.747 3.747 qs_ot_get_p 119 10.4 0.001 0.001 3.571 3.595 mp_waitall_1 115863 16.7 2.550 3.273 2.550 3.273 rs_pw_transfer 974 11.9 0.008 0.009 2.696 3.010 init_scf_loop 11 6.9 0.000 0.000 2.992 2.993 make_m2s 4572 13.5 0.034 0.035 2.312 2.567 density_rs2pw 119 9.7 0.004 0.004 2.402 2.547 make_images 4572 14.5 0.268 0.298 2.224 2.479 qs_ot_p2m_diag 50 11.0 0.023 0.023 2.403 2.405 pw_transfer 1439 11.6 0.066 0.069 2.382 2.396 calculate_first_density_matrix 1 7.0 0.000 0.000 2.392 2.396 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.288 2.302 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.176 2.177 prepare_preconditioner 11 7.9 0.000 0.000 2.166 2.171 make_preconditioner 11 8.9 0.000 0.000 2.166 2.171 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.042 2.077 calculate_dm_sparse 119 9.5 0.000 0.000 1.934 1.960 grid_integrate_task_list 119 12.3 1.869 1.960 1.869 1.960 jit_kernel_multiply 10 15.7 1.063 1.933 1.063 1.933 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.908 1.930 potential_pw2rs 119 12.3 0.010 0.011 1.856 1.859 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.827 1.834 cp_fm_diag_elpa_base 50 14.0 1.795 1.814 1.825 1.832 fft_wrap_pw1pw2_140 487 13.2 0.366 0.374 1.753 1.769 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.742 1.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.683 1.684 fft3d_ps 1201 14.6 0.561 0.574 1.621 1.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.519 1.527 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.428 1.440 make_images_data 4572 15.5 0.039 0.042 1.106 1.439 grid_collocate_task_list 119 9.7 1.286 1.415 1.286 1.415 ot_diis_step 108 11.5 0.012 0.013 1.376 1.377 hybrid_alltoall_any 4725 16.4 0.063 0.176 1.008 1.365 wfi_extrapolate 11 7.9 0.001 0.001 1.300 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.266 1.274 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.244 1.269 apply_single 119 13.6 0.000 0.000 1.243 1.269 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.135 1.184 cp_fm_cholesky_invert 11 10.9 1.160 1.163 1.160 1.163 mp_alltoall_d11v 2130 13.8 0.946 1.076 0.946 1.076 acc_transpose_blocks 9144 15.5 0.037 0.038 1.048 1.065 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.516 1.055 mp_allgather_i34 2286 14.5 0.456 1.025 0.456 1.025 rs_pw_transfer_RS2PW_140 130 11.5 0.312 0.513 0.683 1.005 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.637 0.998 mp_alltoall_z22v 1201 16.6 0.917 0.959 0.917 0.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.926 0.928 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.871 0.922 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.871 0.877 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.810 0.826 mp_sum_l 7207 12.9 0.602 0.772 0.602 0.772 make_images_sizes 4572 15.5 0.005 0.005 0.526 0.770 multiply_cannon_sync_h2d 9144 15.5 0.709 0.770 0.709 0.770 mp_alltoall_i44 4572 16.5 0.521 0.766 0.521 0.766 mp_waitany 5200 13.7 0.569 0.746 0.569 0.746 dbcsr_complete_redistribute 329 12.2 0.162 0.194 0.679 0.721 jit_kernel_transpose 5 15.6 0.694 0.709 0.694 0.709 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=34.266000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.090909, yerr=3.553604 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 748.511232E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.101 42.071 42.087 qs_mol_dyn_low 1 2.0 0.003 0.003 41.792 41.812 qs_forces 11 3.9 0.002 0.002 41.726 41.727 qs_energies 11 4.9 0.001 0.001 39.701 39.705 scf_env_do_scf 11 5.9 0.001 0.002 33.280 33.280 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.368 25.369 velocity_verlet 10 3.0 0.001 0.001 23.346 23.352 dbcsr_multiply_generic 2286 12.5 0.098 0.100 17.444 17.680 qs_scf_new_mos 108 7.5 0.001 0.001 15.668 15.763 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.667 15.762 ot_scf_mini 108 9.5 0.002 0.002 14.592 14.689 multiply_cannon 2286 13.5 0.300 0.303 13.646 14.532 multiply_cannon_loop 2286 14.5 0.343 0.348 12.385 13.292 ot_mini 108 10.5 0.001 0.001 8.751 8.866 multiply_cannon_multrec 9144 15.5 3.362 4.672 8.652 8.812 init_scf_loop 11 6.9 0.000 0.000 7.883 7.884 rebuild_ks_matrix 119 8.3 0.000 0.000 7.297 7.438 qs_ks_build_kohn_sham_matrix 119 9.3 0.029 0.029 7.297 7.437 prepare_preconditioner 11 7.9 0.000 0.000 6.907 6.921 make_preconditioner 11 8.9 0.000 0.000 6.907 6.921 qs_ot_get_derivative 108 11.5 0.001 0.001 6.725 6.823 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.405 6.798 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.578 6.705 dbcsr_mm_accdrv_process 12550 15.8 4.325 5.769 5.169 6.534 cp_fm_upper_to_full 72 14.2 3.232 4.676 3.232 4.676 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.194 4.199 calculate_rho_elec 119 8.7 0.118 0.121 4.193 4.198 sum_up_and_integrate 119 10.3 0.064 0.066 3.989 3.997 integrate_v_rspace 119 11.3 0.004 0.004 3.924 3.931 init_scf_run 11 5.9 0.000 0.001 3.851 3.851 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.851 3.851 mp_waitall_1 94719 16.7 2.310 3.306 2.310 3.306 qs_ot_get_p 119 10.4 0.001 0.001 3.123 3.257 dbcsr_complete_redistribute 329 12.2 0.297 0.312 2.041 2.911 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.445 2.853 pw_transfer 1439 11.6 0.069 0.070 2.651 2.655 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.739 2.597 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.552 2.556 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.183 2.462 apply_single 119 13.6 0.000 0.000 2.183 2.462 calculate_first_density_matrix 1 7.0 0.000 0.000 2.420 2.422 make_m2s 4572 13.5 0.038 0.038 2.217 2.395 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.497 2.345 mp_alltoall_i22 627 13.8 1.473 2.343 1.473 2.343 calculate_dm_sparse 119 9.5 0.000 0.000 2.308 2.331 qs_energies_init_hamiltonians 11 5.9 0.021 0.031 2.305 2.307 make_images 4572 14.5 0.355 0.385 2.097 2.275 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.283 2.164 density_rs2pw 119 9.7 0.004 0.004 2.141 2.162 fft_wrap_pw1pw2_140 487 13.2 0.618 0.621 2.153 2.159 grid_integrate_task_list 119 12.3 2.046 2.051 2.046 2.051 ot_diis_step 108 11.5 0.014 0.014 2.001 2.001 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.900 1.902 rs_pw_transfer 974 11.9 0.009 0.009 1.846 1.887 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.809 1.811 mp_sum_l 7207 12.9 1.050 1.736 1.050 1.736 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.649 1.700 qs_env_update_s_mstruct 11 6.9 0.024 0.027 1.617 1.635 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.630 1.630 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.548 1.586 fft3d_ps 1201 14.6 0.595 0.606 1.568 1.573 grid_collocate_task_list 119 9.7 1.480 1.507 1.480 1.507 cp_fm_cholesky_invert 11 10.9 1.438 1.441 1.438 1.441 potential_pw2rs 119 12.3 0.014 0.014 1.400 1.402 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.380 1.390 wfi_extrapolate 11 7.9 0.001 0.001 1.369 1.369 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.346 1.346 cp_fm_diag_elpa_base 50 14.0 1.197 1.251 1.344 1.344 hybrid_alltoall_any 4725 16.4 0.087 0.146 1.083 1.337 make_images_data 4572 15.5 0.043 0.046 1.043 1.259 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.120 1.140 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.051 multiply_cannon_sync_h2d 9144 15.5 1.044 1.048 1.044 1.048 mp_alltoall_d11v 2130 13.8 1.022 1.044 1.022 1.044 jit_kernel_multiply 6 15.6 0.817 1.010 0.817 1.010 qs_create_task_list 11 7.9 0.023 0.056 0.990 1.001 generate_qs_task_list 11 8.9 0.367 0.386 0.968 1.000 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.932 0.946 acc_transpose_blocks 9144 15.5 0.038 0.038 0.912 0.930 mp_alltoall_z22v 1201 16.6 0.826 0.857 0.826 0.857 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.087000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=702.818182, yerr=16.985653 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 503.185408E+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 1232467. 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 0.023 0.047 86.256 86.264 qs_mol_dyn_low 1 2.0 0.007 0.021 85.699 85.716 qs_forces 11 3.9 0.003 0.003 85.598 85.601 qs_energies 11 4.9 0.005 0.035 82.680 82.702 scf_env_do_scf 11 5.9 0.001 0.002 72.229 72.231 scf_env_do_scf_inner_loop 99 6.5 0.004 0.015 66.234 66.235 dbcsr_multiply_generic 2055 12.4 0.104 0.106 52.090 52.362 qs_scf_new_mos 99 7.5 0.000 0.001 48.093 48.224 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.093 48.223 ot_scf_mini 99 9.5 0.002 0.003 45.707 45.856 multiply_cannon 2055 13.4 0.183 0.188 43.319 44.274 velocity_verlet 10 3.0 0.001 0.001 43.755 43.757 multiply_cannon_loop 2055 14.4 1.496 1.534 42.239 43.182 ot_mini 99 10.5 0.001 0.001 26.795 26.941 qs_ot_get_derivative 99 11.5 0.001 0.001 20.058 20.183 multiply_cannon_multrec 49320 15.4 12.493 13.205 18.311 19.232 rebuild_ks_matrix 110 8.3 0.000 0.001 15.047 15.180 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 15.047 15.180 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.213 13.326 mp_waitall_1 220248 16.4 11.037 12.291 11.037 12.291 multiply_cannon_sync_h2d 49320 15.4 10.318 10.811 10.318 10.811 qs_ot_get_p 110 10.4 0.001 0.001 10.481 10.655 init_scf_run 11 5.9 0.000 0.001 8.268 8.268 scf_env_initial_rho_setup 11 6.9 0.005 0.011 8.268 8.268 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.543 8.058 multiply_cannon_metrocomm3 49320 15.4 0.080 0.082 6.425 7.877 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.198 7.681 apply_single 110 13.6 0.000 0.001 7.198 7.680 sum_up_and_integrate 110 10.3 0.036 0.043 7.503 7.520 integrate_v_rspace 110 11.3 0.003 0.004 7.466 7.492 qs_ot_p2m_diag 48 11.0 0.012 0.018 7.247 7.278 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.011 7.148 calculate_rho_elec 110 8.6 0.021 0.026 7.010 7.147 ot_diis_step 99 11.5 0.005 0.005 6.546 6.547 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.367 6.367 dbcsr_mm_accdrv_process 87628 16.1 1.870 1.945 5.693 6.067 init_scf_loop 11 6.9 0.001 0.003 5.963 5.964 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.756 5.835 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.724 5.744 cp_fm_diag_elpa_base 48 14.0 5.708 5.730 5.722 5.742 mp_sum_l 6514 12.8 4.154 5.236 4.154 5.236 rs_pw_transfer 902 11.9 0.012 0.014 4.324 4.928 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.014 4.508 4.514 density_rs2pw 110 9.6 0.004 0.005 3.801 4.383 make_m2s 4110 13.4 0.060 0.065 4.211 4.335 make_images 4110 14.4 0.177 0.192 4.116 4.243 wfi_extrapolate 11 7.9 0.001 0.001 4.187 4.187 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.034 4.079 calculate_dm_sparse 110 9.5 0.001 0.001 3.914 4.035 calculate_first_density_matrix 1 7.0 0.001 0.008 3.978 3.987 prepare_preconditioner 11 7.9 0.000 0.000 3.744 3.767 make_preconditioner 11 8.9 0.000 0.001 3.744 3.767 multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.424 3.694 jit_kernel_multiply 13 15.9 3.550 3.683 3.550 3.683 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.528 3.576 pw_transfer 1331 11.6 0.056 0.066 3.419 3.519 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.330 3.432 grid_integrate_task_list 110 12.3 3.248 3.419 3.248 3.419 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.148 3.217 potential_pw2rs 110 12.3 0.006 0.007 3.019 3.075 fft_wrap_pw1pw2_140 451 13.1 0.451 0.498 2.733 2.843 mp_alltoall_d11v 2046 13.8 2.153 2.682 2.153 2.682 fft3d_ps 1111 14.6 0.779 0.865 2.524 2.597 mp_waitany 14300 13.8 1.941 2.574 1.941 2.574 grid_collocate_task_list 110 9.6 2.082 2.289 2.082 2.289 acc_transpose_blocks 49320 15.4 0.209 0.216 2.160 2.246 cp_fm_cholesky_invert 11 10.9 2.096 2.100 2.096 2.100 make_images_data 4110 15.4 0.043 0.046 1.869 2.073 mp_sum_d 3889 11.9 1.401 2.066 1.401 2.066 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.968 1.993 hybrid_alltoall_any 4261 16.3 0.083 0.483 1.615 1.983 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.801 1.836 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=86.264000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=2.631657 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.685312E+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 1516339. 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 0.033 0.087 75.945 75.947 qs_mol_dyn_low 1 2.0 0.003 0.004 74.835 74.844 qs_forces 11 3.9 0.009 0.052 74.764 74.769 qs_energies 11 4.9 0.023 0.154 71.098 71.112 scf_env_do_scf 11 5.9 0.001 0.002 60.990 60.993 scf_env_do_scf_inner_loop 99 6.5 0.009 0.035 52.208 52.218 dbcsr_multiply_generic 2055 12.4 0.121 0.130 39.281 39.717 velocity_verlet 10 3.0 0.001 0.001 38.217 38.218 qs_scf_new_mos 99 7.5 0.001 0.001 35.176 35.332 qs_scf_loop_do_ot 99 8.5 0.001 0.001 35.175 35.332 ot_scf_mini 99 9.5 0.003 0.004 33.441 33.581 multiply_cannon 2055 13.4 0.222 0.246 31.778 32.819 multiply_cannon_loop 2055 14.4 0.915 0.941 30.250 31.502 ot_mini 99 10.5 0.001 0.007 19.206 19.371 multiply_cannon_multrec 24660 15.4 7.606 9.482 13.898 15.582 rebuild_ks_matrix 110 8.3 0.000 0.001 14.526 14.700 qs_ks_build_kohn_sham_matrix 110 9.3 0.038 0.091 14.526 14.700 qs_ot_get_derivative 99 11.5 0.001 0.001 13.227 13.369 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.624 12.777 mp_waitall_1 176588 16.5 8.289 12.100 8.289 12.100 multiply_cannon_metrocomm3 24660 15.4 0.068 0.071 5.426 8.868 init_scf_loop 11 6.9 0.002 0.010 8.743 8.782 multiply_cannon_sync_h2d 24660 15.4 6.965 8.020 6.965 8.020 qs_ot_get_p 110 10.4 0.005 0.024 7.671 7.853 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.588 7.375 apply_single 110 13.6 0.000 0.001 6.587 7.375 sum_up_and_integrate 110 10.3 0.056 0.083 7.114 7.164 init_scf_run 11 5.9 0.000 0.001 7.133 7.133 scf_env_initial_rho_setup 11 6.9 0.004 0.022 7.132 7.133 integrate_v_rspace 110 11.3 0.003 0.003 7.058 7.106 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.604 6.630 calculate_rho_elec 110 8.6 0.040 0.048 6.603 6.630 dbcsr_mm_accdrv_process 52282 16.1 4.685 5.700 6.134 6.393 prepare_preconditioner 11 7.9 0.000 0.001 6.274 6.309 make_preconditioner 11 8.9 0.001 0.002 6.273 6.309 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.827 6.004 ot_diis_step 99 11.5 0.010 0.010 5.893 5.893 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.000 5.743 qs_ot_p2m_diag 48 11.0 0.031 0.044 5.338 5.372 make_m2s 4110 13.4 0.056 0.059 4.593 5.230 make_images 4110 14.4 0.401 0.447 4.490 5.124 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.829 4.831 pw_transfer 1331 11.6 0.067 0.072 4.097 4.292 density_rs2pw 110 9.6 0.004 0.005 3.684 4.197 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.989 4.187 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.096 4.110 cp_fm_diag_elpa_base 48 14.0 4.044 4.067 4.093 4.106 rs_pw_transfer 902 11.9 0.012 0.014 3.519 4.073 wfi_extrapolate 11 7.9 0.001 0.001 3.653 3.653 fft_wrap_pw1pw2_140 451 13.1 0.522 0.539 3.278 3.477 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.404 3.471 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.426 3.428 grid_integrate_task_list 110 12.3 3.140 3.364 3.140 3.364 calculate_first_density_matrix 1 7.0 0.004 0.019 3.340 3.346 calculate_dm_sparse 110 9.5 0.001 0.001 3.274 3.308 make_images_data 4110 15.4 0.047 0.050 2.539 3.194 mp_sum_l 6514 12.8 2.354 3.170 2.354 3.170 fft3d_ps 1111 14.6 1.110 1.366 2.960 3.158 hybrid_alltoall_any 4261 16.3 0.104 0.445 2.256 3.089 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.047 3.089 cp_fm_cholesky_invert 11 10.9 3.026 3.036 3.026 3.036 potential_pw2rs 110 12.3 0.008 0.008 2.896 2.954 grid_collocate_task_list 110 9.6 2.053 2.498 2.053 2.498 mp_alltoall_d11v 2046 13.8 1.919 2.184 1.919 2.184 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.083 2.118 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.061 2.077 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.049 2.055 jit_kernel_multiply 10 16.3 1.100 2.044 1.100 2.044 mp_waitany 10164 13.8 1.363 1.931 1.363 1.931 mp_allgather_i34 2055 14.4 0.856 1.928 0.856 1.928 mp_sum_d 3889 11.9 1.352 1.892 1.352 1.892 acc_transpose_blocks 24660 15.4 0.110 0.113 1.778 1.818 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.782 1.791 mp_alltoall_z22v 1111 16.6 1.563 1.697 1.563 1.697 multiply_cannon_metrocomm4 22605 15.4 0.075 0.080 0.797 1.670 rs_pw_transfer_RS2PW_140 121 11.5 0.214 0.258 1.075 1.642 cp_fm_cholesky_decompose 22 10.9 1.522 1.528 1.522 1.528 dbcsr_complete_redistribute 325 12.2 0.246 0.313 1.244 1.528 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=75.947000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.272727, yerr=6.496025 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 661.639168E+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 0.033 0.102 64.867 64.883 qs_mol_dyn_low 1 2.0 0.003 0.003 64.494 64.558 qs_forces 11 3.9 0.003 0.003 64.325 64.327 qs_energies 11 4.9 0.001 0.001 61.075 61.079 scf_env_do_scf 11 5.9 0.001 0.001 52.330 52.330 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 42.673 42.674 velocity_verlet 10 3.0 0.001 0.001 34.665 34.667 dbcsr_multiply_generic 2055 12.4 0.105 0.111 29.556 30.121 qs_scf_new_mos 99 7.5 0.001 0.001 26.906 27.046 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.905 27.045 ot_scf_mini 99 9.5 0.002 0.003 25.617 25.788 multiply_cannon 2055 13.4 0.213 0.228 22.446 23.769 multiply_cannon_loop 2055 14.4 0.610 0.623 21.141 22.870 ot_mini 99 10.5 0.001 0.001 14.431 14.607 rebuild_ks_matrix 110 8.3 0.000 0.000 12.839 13.059 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.838 13.059 mp_waitall_1 139946 16.5 7.657 12.039 7.657 12.039 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.314 11.513 multiply_cannon_multrec 16440 15.4 3.928 5.147 9.657 10.748 qs_ot_get_derivative 99 11.5 0.001 0.001 9.805 9.970 init_scf_loop 11 6.9 0.000 0.000 9.619 9.621 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.483 8.654 prepare_preconditioner 11 7.9 0.000 0.000 7.503 7.520 make_preconditioner 11 8.9 0.000 0.000 7.503 7.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.813 7.175 sum_up_and_integrate 110 10.3 0.060 0.061 6.920 6.939 integrate_v_rspace 110 11.3 0.003 0.003 6.860 6.879 qs_ot_get_p 110 10.4 0.001 0.001 6.421 6.693 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.341 6.365 calculate_rho_elec 110 8.6 0.059 0.059 6.341 6.364 init_scf_run 11 5.9 0.000 0.001 5.866 5.866 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.865 5.866 dbcsr_mm_accdrv_process 34862 16.1 4.379 4.968 5.586 5.710 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.066 5.583 apply_single 110 13.6 0.000 0.000 5.066 5.583 make_m2s 4110 13.4 0.050 0.052 4.579 5.012 make_images 4110 14.4 0.394 0.515 4.467 4.902 density_rs2pw 110 9.6 0.004 0.005 3.373 4.609 ot_diis_step 99 11.5 0.010 0.011 4.562 4.563 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.421 4.426 rs_pw_transfer 902 11.9 0.011 0.012 3.253 4.319 multiply_cannon_sync_h2d 16440 15.4 3.708 4.264 3.708 4.264 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.032 4.032 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.308 3.957 pw_transfer 1331 11.6 0.066 0.074 3.860 3.870 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.752 3.766 grid_integrate_task_list 110 12.3 3.173 3.499 3.173 3.499 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.425 3.434 cp_fm_diag_elpa_base 48 14.0 3.352 3.385 3.424 3.432 make_images_data 4110 15.4 0.044 0.048 2.675 3.213 fft_wrap_pw1pw2_140 451 13.1 0.640 0.647 3.149 3.166 wfi_extrapolate 11 7.9 0.001 0.001 3.159 3.159 cp_fm_cholesky_invert 11 10.9 3.136 3.143 3.136 3.143 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.275 2.969 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.811 2.813 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.603 2.687 mp_sum_l 6514 12.8 1.937 2.652 1.937 2.652 calculate_dm_sparse 110 9.5 0.001 0.001 2.599 2.633 calculate_first_density_matrix 1 7.0 0.000 0.000 2.620 2.621 potential_pw2rs 110 12.3 0.011 0.011 2.606 2.616 fft3d_ps 1111 14.6 1.088 1.094 2.572 2.584 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.443 2.528 grid_collocate_task_list 110 9.6 2.084 2.503 2.084 2.503 mp_waitany 17072 13.8 1.377 2.500 1.377 2.500 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.870 2.471 qs_energies_init_hamiltonians 11 5.9 0.011 0.030 2.436 2.437 mp_irecv_dv 48980 15.7 0.801 2.346 0.801 2.346 mp_alltoall_d11v 2046 13.8 1.914 2.277 1.914 2.277 rs_pw_transfer_RS2PW_140 121 11.5 0.190 0.200 1.046 2.102 dbcsr_complete_redistribute 325 12.2 0.329 0.360 1.544 2.035 jit_kernel_multiply 10 16.4 0.821 1.932 0.821 1.932 cp_fm_cholesky_decompose 22 10.9 1.809 1.825 1.809 1.825 cp_fm_upper_to_full 70 14.2 1.430 1.823 1.430 1.823 mp_allgather_i34 2055 14.4 0.629 1.792 0.629 1.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.720 1.742 qs_env_update_s_mstruct 11 6.9 0.002 0.020 1.505 1.579 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.496 1.505 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.022 1.498 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.354 1.460 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.379 1.407 rs_gather_matrices 110 12.3 0.236 0.267 1.005 1.348 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=64.883000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.000000, yerr=8.268231 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 731.430912E+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 0.085 0.163 72.276 72.290 qs_mol_dyn_low 1 2.0 0.003 0.005 71.533 71.705 qs_forces 11 3.9 0.003 0.006 71.449 71.451 qs_energies 11 4.9 0.003 0.022 67.953 67.960 scf_env_do_scf 11 5.9 0.001 0.001 58.371 58.374 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 45.436 45.437 velocity_verlet 10 3.0 0.001 0.001 39.527 39.530 dbcsr_multiply_generic 2055 12.4 0.112 0.118 31.276 31.452 qs_scf_new_mos 99 7.5 0.001 0.001 29.596 29.708 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.595 29.707 ot_scf_mini 99 9.5 0.003 0.003 27.872 27.973 multiply_cannon 2055 13.4 0.244 0.261 23.529 24.749 multiply_cannon_loop 2055 14.4 0.876 0.901 21.863 22.430 ot_mini 99 10.5 0.001 0.001 15.387 15.532 multiply_cannon_multrec 24660 15.4 4.280 7.026 12.726 13.921 init_scf_loop 11 6.9 0.000 0.002 12.891 12.893 rebuild_ks_matrix 110 8.3 0.000 0.000 12.704 12.800 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.704 12.799 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.220 11.304 qs_ot_get_derivative 99 11.5 0.001 0.001 11.122 11.235 prepare_preconditioner 11 7.9 0.000 0.000 11.051 11.067 make_preconditioner 11 8.9 0.000 0.001 11.051 11.066 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.223 10.730 dbcsr_mm_accdrv_process 52304 16.0 6.832 8.158 8.301 9.324 mp_waitall_1 121746 16.5 5.377 7.959 5.377 7.959 qs_ot_get_p 110 10.4 0.001 0.001 7.339 7.513 sum_up_and_integrate 110 10.3 0.068 0.071 6.902 6.921 integrate_v_rspace 110 11.3 0.003 0.003 6.834 6.851 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.579 6.588 calculate_rho_elec 110 8.6 0.078 0.082 6.578 6.588 make_m2s 4110 13.4 0.060 0.061 5.949 6.472 init_scf_run 11 5.9 0.000 0.001 6.365 6.365 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.365 6.365 make_images 4110 14.4 0.580 0.700 5.808 6.327 cp_fm_upper_to_full 70 14.2 3.412 4.962 3.412 4.962 qs_ot_p2m_diag 48 11.0 0.056 0.070 4.899 4.914 cp_dbcsr_syevd 48 12.0 0.004 0.015 4.364 4.367 ot_diis_step 99 11.5 0.011 0.011 4.213 4.213 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.111 4.192 apply_single 110 13.6 0.000 0.000 4.111 4.191 dbcsr_complete_redistribute 325 12.2 0.425 0.522 2.910 4.076 pw_transfer 1331 11.6 0.066 0.076 4.018 4.062 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.912 3.960 density_rs2pw 110 9.6 0.004 0.006 3.436 3.947 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.720 3.912 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.681 3.692 cp_fm_diag_elpa_base 48 14.0 3.511 3.573 3.668 3.678 make_images_data 4110 15.4 0.047 0.051 3.063 3.623 rs_pw_transfer 902 11.9 0.010 0.011 3.067 3.588 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.531 3.583 hybrid_alltoall_any 4261 16.3 0.121 0.461 2.608 3.522 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.322 3.477 grid_integrate_task_list 110 12.3 3.269 3.440 3.269 3.440 qs_ot_get_derivative_diag 47 12.0 0.008 0.054 3.376 3.438 cp_fm_cholesky_invert 11 10.9 3.399 3.410 3.399 3.410 fft_wrap_pw1pw2_140 451 13.1 0.671 0.695 3.286 3.337 multiply_cannon_sync_h2d 24660 15.4 3.199 3.335 3.199 3.335 calculate_dm_sparse 110 9.5 0.001 0.001 3.267 3.301 wfi_extrapolate 11 7.9 0.002 0.013 3.143 3.143 calculate_first_density_matrix 1 7.0 0.003 0.024 3.086 3.088 mp_alltoall_i22 605 13.7 1.770 2.979 1.770 2.979 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.971 2.974 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.819 2.959 fft3d_ps 1111 14.6 1.088 1.151 2.671 2.692 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.490 2.523 potential_pw2rs 110 12.3 0.012 0.013 2.498 2.510 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.465 2.468 grid_collocate_task_list 110 9.6 2.184 2.423 2.184 2.423 mp_alltoall_d11v 2046 13.8 1.951 2.338 1.951 2.338 cp_fm_cholesky_decompose 22 10.9 2.018 2.066 2.018 2.066 jit_kernel_multiply 10 15.8 1.135 1.862 1.135 1.862 mp_waitany 13376 13.8 1.336 1.855 1.336 1.855 mp_allgather_i34 2055 14.4 0.767 1.828 0.767 1.828 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.796 1.827 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.786 1.802 acc_transpose_blocks 24660 15.4 0.107 0.109 1.734 1.760 mp_sum_l 6514 12.8 1.194 1.757 1.194 1.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.730 1.741 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.604 1.703 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.203 1.006 1.553 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.848 1.512 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.403 1.494 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=72.290000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.363636, yerr=8.936877 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 822.419456E+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 0.016 0.049 60.693 60.702 qs_mol_dyn_low 1 2.0 0.003 0.003 59.593 59.804 qs_forces 11 3.9 0.003 0.003 59.212 59.213 qs_energies 11 4.9 0.001 0.001 55.389 55.396 scf_env_do_scf 11 5.9 0.020 0.023 45.961 45.961 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 37.258 37.259 velocity_verlet 10 3.0 0.001 0.001 32.771 32.774 dbcsr_multiply_generic 2055 12.4 0.103 0.108 24.095 24.224 qs_scf_new_mos 99 7.5 0.001 0.001 21.760 21.810 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.759 21.810 ot_scf_mini 99 9.5 0.002 0.002 20.491 20.520 multiply_cannon 2055 13.4 0.248 0.277 18.053 19.448 multiply_cannon_loop 2055 14.4 0.318 0.331 16.680 16.946 rebuild_ks_matrix 110 8.3 0.000 0.000 12.327 12.361 qs_ks_build_kohn_sham_matrix 110 9.3 0.039 0.046 12.327 12.361 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.917 10.945 ot_mini 99 10.5 0.001 0.001 10.691 10.711 multiply_cannon_multrec 8220 15.4 3.195 4.521 8.022 9.042 init_scf_loop 11 6.9 0.000 0.000 8.633 8.653 mp_waitall_1 103326 16.6 6.461 8.035 6.461 8.035 qs_ot_get_derivative 99 11.5 0.001 0.001 6.913 6.941 prepare_preconditioner 11 7.9 0.000 0.000 6.815 6.819 make_preconditioner 11 8.9 0.000 0.000 6.815 6.819 sum_up_and_integrate 110 10.3 0.079 0.081 6.785 6.798 integrate_v_rspace 110 11.3 0.003 0.004 6.706 6.717 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.495 6.515 calculate_rho_elec 110 8.6 0.115 0.116 6.495 6.514 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.389 6.472 init_scf_run 11 5.9 0.000 0.001 6.149 6.149 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.148 6.148 qs_ot_get_p 110 10.4 0.001 0.001 5.808 5.846 dbcsr_mm_accdrv_process 17442 15.9 3.138 4.227 4.697 5.651 make_m2s 4110 13.4 0.039 0.040 4.600 4.842 make_images 4110 14.4 0.641 0.698 4.472 4.713 qs_ot_p2m_diag 48 11.0 0.081 0.085 4.226 4.232 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.882 4.215 pw_transfer 1331 11.6 0.066 0.071 4.076 4.091 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.969 3.987 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.892 3.893 ot_diis_step 99 11.5 0.012 0.012 3.748 3.748 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.669 3.693 apply_single 110 13.6 0.000 0.000 3.669 3.693 density_rs2pw 110 9.6 0.004 0.004 3.216 3.585 grid_integrate_task_list 110 12.3 3.337 3.555 3.337 3.555 cp_fm_cholesky_invert 11 10.9 3.385 3.391 3.385 3.391 fft_wrap_pw1pw2_140 451 13.1 0.837 0.850 3.359 3.381 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.280 3.288 cp_fm_diag_elpa_base 48 14.0 3.215 3.248 3.278 3.286 calculate_first_density_matrix 1 7.0 0.000 0.000 3.180 3.182 multiply_cannon_sync_h2d 8220 15.4 2.912 3.031 2.912 3.031 calculate_dm_sparse 110 9.5 0.001 0.001 2.970 3.018 make_images_data 4110 15.4 0.038 0.043 2.589 3.016 hybrid_alltoall_any 4261 16.3 0.201 0.865 2.477 3.004 rs_pw_transfer 902 11.9 0.010 0.010 2.471 2.895 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.875 2.878 wfi_extrapolate 11 7.9 0.001 0.001 2.871 2.871 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.698 2.699 grid_collocate_task_list 110 9.6 2.277 2.556 2.277 2.556 fft3d_ps 1111 14.6 1.129 1.135 2.508 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.448 jit_kernel_multiply 10 15.8 1.251 2.355 1.251 2.355 potential_pw2rs 110 12.3 0.015 0.015 2.294 2.303 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.030 2.050 mp_alltoall_d11v 2046 13.8 1.760 2.048 1.760 2.048 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.025 2.046 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.777 2.014 cp_fm_cholesky_decompose 22 10.9 1.948 1.962 1.948 1.962 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.905 1.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.742 1.747 mp_allgather_i34 2055 14.4 0.563 1.693 0.563 1.693 dbcsr_complete_redistribute 325 12.2 0.571 0.623 1.570 1.681 qs_env_update_s_mstruct 11 6.9 0.002 0.009 1.530 1.651 mp_waitany 9240 13.8 1.114 1.530 1.114 1.530 qs_create_task_list 11 7.9 0.000 0.001 1.240 1.343 generate_qs_task_list 11 8.9 0.373 0.440 1.240 1.343 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.031 1.306 rs_gather_matrices 110 12.3 0.327 0.370 0.979 1.254 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.205 1.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=60.702000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=776.000000, yerr=11.885820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 1.366319E+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 0.046 0.079 94.539 94.549 qs_mol_dyn_low 1 2.0 0.003 0.003 93.859 93.872 qs_forces 11 3.9 0.003 0.003 93.731 93.733 qs_energies 11 4.9 0.001 0.001 89.412 89.415 scf_env_do_scf 11 5.9 0.001 0.001 77.480 77.480 velocity_verlet 10 3.0 0.001 0.001 58.881 58.889 scf_env_do_scf_inner_loop 99 6.5 0.018 0.038 47.584 47.586 dbcsr_multiply_generic 2055 12.4 0.118 0.122 31.282 31.417 init_scf_loop 11 6.9 0.000 0.000 29.814 29.817 qs_scf_new_mos 99 7.5 0.001 0.001 28.373 28.443 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.373 28.443 prepare_preconditioner 11 7.9 0.000 0.000 27.700 27.710 make_preconditioner 11 8.9 0.000 0.000 27.700 27.710 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.020 27.162 ot_scf_mini 99 9.5 0.002 0.002 26.518 26.600 multiply_cannon 2055 13.4 0.339 0.361 23.395 24.231 multiply_cannon_loop 2055 14.4 0.341 0.344 21.497 21.833 cp_fm_upper_to_full 70 14.2 12.624 18.025 12.624 18.025 rebuild_ks_matrix 110 8.3 0.001 0.001 14.730 14.810 qs_ks_build_kohn_sham_matrix 110 9.3 0.018 0.021 14.729 14.809 ot_mini 99 10.5 0.001 0.001 14.482 14.563 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.320 13.392 multiply_cannon_multrec 8220 15.4 4.387 4.611 10.703 10.869 dbcsr_complete_redistribute 325 12.2 1.079 1.112 7.394 10.516 qs_ot_get_derivative 99 11.5 0.001 0.001 9.770 9.855 mp_waitall_1 84994 16.7 8.751 9.749 8.751 9.749 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.339 9.471 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.664 8.759 mp_alltoall_i22 605 13.7 5.318 8.479 5.318 8.479 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.209 8.245 calculate_rho_elec 110 8.6 0.227 0.228 8.209 8.244 sum_up_and_integrate 110 10.3 0.150 0.153 7.726 7.743 integrate_v_rspace 110 11.3 0.004 0.004 7.575 7.594 init_scf_run 11 5.9 0.000 0.001 7.551 7.552 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.551 7.551 qs_ot_get_p 110 10.4 0.001 0.001 6.531 6.595 cp_fm_cholesky_invert 11 10.9 6.480 6.486 6.480 6.486 make_m2s 4110 13.4 0.044 0.045 5.910 6.469 dbcsr_mm_accdrv_process 11614 15.7 3.354 4.027 6.172 6.445 make_images 4110 14.4 0.887 0.930 5.722 6.281 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.355 5.665 pw_transfer 1331 11.6 0.075 0.075 5.403 5.412 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.804 5.326 apply_single 110 13.6 0.000 0.000 4.804 5.326 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.286 5.296 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.746 4.753 ot_diis_step 99 11.5 0.015 0.016 4.682 4.682 fft_wrap_pw1pw2_140 451 13.1 1.336 1.340 4.542 4.552 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.263 4.263 density_rs2pw 110 9.6 0.004 0.005 4.140 4.160 make_images_data 4110 15.4 0.042 0.045 3.318 4.115 hybrid_alltoall_any 4261 16.3 0.257 0.557 3.318 4.105 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.981 3.984 multiply_cannon_sync_h2d 8220 15.4 3.951 3.954 3.951 3.954 calculate_first_density_matrix 1 7.0 0.000 0.000 3.901 3.901 grid_integrate_task_list 110 12.3 3.684 3.759 3.684 3.759 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.734 3.736 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.146 3.602 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.575 3.576 cp_fm_diag_elpa_base 48 14.0 3.017 3.222 3.573 3.573 wfi_extrapolate 11 7.9 0.001 0.001 3.525 3.525 calculate_dm_sparse 110 9.5 0.001 0.001 3.472 3.497 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.361 3.382 fft3d_ps 1111 14.6 1.302 1.318 3.216 3.223 jit_kernel_multiply 10 15.3 2.616 2.933 2.616 2.933 potential_pw2rs 110 12.3 0.021 0.021 2.731 2.740 rs_pw_transfer 902 11.9 0.011 0.011 2.716 2.735 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.679 2.712 grid_collocate_task_list 110 9.6 2.650 2.667 2.650 2.667 cp_fm_cholesky_decompose 22 10.9 2.424 2.437 2.424 2.437 mp_alltoall_d11v 2046 13.8 2.230 2.328 2.230 2.328 qs_env_update_s_mstruct 11 6.9 0.007 0.014 2.252 2.306 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.179 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.014 2.022 qs_create_task_list 11 7.9 0.030 0.031 1.928 1.973 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.930 1.946 generate_qs_task_list 11 8.9 0.732 0.785 1.898 1.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=94.549000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.363636, yerr=55.532583 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.095872E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57767. MP_Allreduce 11004 802. MP_Sync 87 MP_Alltoall 2226 2086265. 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 0.057 0.169 209.062 209.064 qs_mol_dyn_low 1 2.0 0.003 0.004 207.381 207.489 qs_forces 11 3.9 0.011 0.033 207.200 207.203 qs_energies 11 4.9 0.009 0.030 201.595 201.619 scf_env_do_scf 11 5.9 0.005 0.017 184.751 184.755 scf_env_do_scf_inner_loop 117 6.6 0.012 0.037 164.301 164.307 dbcsr_multiply_generic 2507 12.6 0.173 0.177 124.739 125.132 qs_scf_new_mos 117 7.6 0.001 0.001 124.313 124.515 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.312 124.514 velocity_verlet 10 3.0 0.001 0.001 122.938 122.940 ot_scf_mini 117 9.6 0.003 0.004 117.691 117.913 multiply_cannon 2507 13.6 0.241 0.250 101.489 102.697 multiply_cannon_loop 2507 14.6 2.055 2.112 99.293 100.457 ot_mini 117 10.6 0.001 0.001 66.211 66.454 multiply_cannon_multrec 60168 15.6 33.363 34.793 41.881 43.473 qs_ot_get_derivative 117 11.6 0.001 0.001 41.438 41.629 rebuild_ks_matrix 128 8.3 0.001 0.001 33.649 33.888 qs_ks_build_kohn_sham_matrix 128 9.3 0.021 0.031 33.648 33.887 mp_waitall_1 267128 16.5 28.333 31.645 28.333 31.645 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.228 30.428 qs_ot_get_p 128 10.4 0.001 0.001 29.660 29.988 multiply_cannon_sync_h2d 60168 15.6 27.605 29.254 27.605 29.254 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.349 24.941 apply_single 128 13.6 0.001 0.001 24.349 24.941 ot_diis_step 117 11.6 0.007 0.008 24.481 24.482 qs_ot_p2m_diag 83 11.4 0.081 0.100 23.123 23.181 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.601 20.604 init_scf_loop 11 6.9 0.001 0.004 20.372 20.375 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.802 19.963 multiply_cannon_metrocomm3 60168 15.6 0.115 0.119 15.795 17.954 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.662 17.703 cp_fm_diag_elpa_base 83 14.4 17.596 17.634 17.659 17.698 prepare_preconditioner 11 7.9 0.000 0.000 15.759 15.802 make_preconditioner 11 8.9 0.000 0.001 15.759 15.802 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.998 15.197 sum_up_and_integrate 128 10.3 0.090 0.110 14.163 14.180 integrate_v_rspace 128 11.3 0.004 0.005 14.073 14.091 make_m2s 5014 13.6 0.102 0.109 13.692 14.013 make_images 5014 14.6 0.405 0.423 13.519 13.851 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.668 13.825 calculate_rho_elec 128 8.7 0.046 0.065 13.667 13.824 init_scf_run 11 5.9 0.000 0.001 12.468 12.468 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.468 12.468 density_rs2pw 128 9.7 0.006 0.008 7.003 10.238 mp_sum_l 7870 13.0 8.348 9.069 8.348 9.069 wfi_extrapolate 11 7.9 0.001 0.001 9.015 9.016 cp_fm_cholesky_invert 11 10.9 8.979 8.986 8.979 8.986 rs_pw_transfer 1046 11.9 0.017 0.019 5.736 8.956 dbcsr_mm_accdrv_process 124484 16.2 3.085 3.211 8.076 8.632 calculate_dm_sparse 128 9.5 0.001 0.001 8.486 8.580 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.926 8.083 pw_transfer 1547 11.6 0.075 0.090 7.725 7.910 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.772 7.857 make_images_data 5014 15.6 0.069 0.075 6.769 7.795 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.520 7.708 multiply_cannon_metrocomm1 60168 15.6 0.086 0.090 6.063 7.676 grid_integrate_task_list 128 12.3 7.046 7.498 7.046 7.498 hybrid_alltoall_any 5200 16.5 0.294 2.243 5.933 7.355 fft_wrap_pw1pw2_140 523 13.2 1.281 1.325 6.601 6.776 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.708 6.718 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.877 5.964 mp_waitany 16020 13.9 2.685 5.926 2.685 5.926 grid_collocate_task_list 128 9.7 4.557 5.792 4.557 5.792 mp_alltoall_d11v 2415 14.1 4.232 5.653 4.232 5.653 fft3d_ps 1291 14.7 2.130 2.786 5.275 5.635 rs_pw_transfer_RS2PW_140 139 11.5 0.283 0.303 2.158 5.416 cp_fm_cholesky_decompose 22 10.9 4.600 4.614 4.600 4.614 potential_pw2rs 128 12.3 0.010 0.011 4.567 4.590 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.064000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.818182, yerr=6.220467 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 832.884736E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58363. MP_Allreduce 10978 967. MP_Sync 87 MP_Alltoall 1969 4883862. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.069 192.966 192.968 qs_mol_dyn_low 1 2.0 0.003 0.003 191.371 191.799 qs_forces 11 3.9 0.004 0.005 191.116 191.118 qs_energies 11 4.9 0.002 0.009 184.286 184.296 scf_env_do_scf 11 5.9 0.001 0.002 167.467 167.477 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 134.530 134.532 velocity_verlet 10 3.0 0.001 0.001 119.733 119.735 dbcsr_multiply_generic 2507 12.6 0.184 0.190 97.799 98.941 qs_scf_new_mos 117 7.6 0.001 0.001 94.349 94.913 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.348 94.912 ot_scf_mini 117 9.6 0.004 0.004 89.563 90.178 multiply_cannon 2507 13.6 0.478 0.531 77.837 82.670 multiply_cannon_loop 2507 14.6 1.240 1.278 74.630 76.928 ot_mini 117 10.6 0.001 0.001 50.082 50.634 mp_waitall_1 214728 16.6 24.755 38.773 24.755 38.773 multiply_cannon_multrec 30084 15.6 21.883 26.033 32.081 36.710 rebuild_ks_matrix 128 8.3 0.001 0.001 33.363 34.010 qs_ks_build_kohn_sham_matrix 128 9.3 0.027 0.035 33.363 34.010 init_scf_loop 11 6.9 0.000 0.000 32.848 32.849 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.010 30.603 qs_ot_get_derivative 117 11.6 0.001 0.002 27.961 28.568 prepare_preconditioner 11 7.9 0.000 0.000 28.441 28.520 make_preconditioner 11 8.9 0.000 0.000 28.441 28.520 multiply_cannon_metrocomm3 30084 15.6 0.091 0.096 15.931 28.514 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.117 27.651 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.170 23.331 apply_single 128 13.6 0.001 0.001 22.170 23.331 ot_diis_step 117 11.6 0.014 0.015 21.954 21.957 qs_ot_get_p 128 10.4 0.001 0.001 21.356 21.919 multiply_cannon_sync_h2d 30084 15.6 19.051 21.550 19.051 21.550 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.581 16.618 cp_fm_cholesky_invert 11 10.9 16.580 16.593 16.580 16.593 make_m2s 5014 13.6 0.090 0.095 14.308 15.821 make_images 5014 14.6 1.170 1.354 14.109 15.622 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.441 15.441 sum_up_and_integrate 128 10.3 0.116 0.133 14.750 14.782 integrate_v_rspace 128 11.3 0.004 0.004 14.633 14.669 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.117 14.153 calculate_rho_elec 128 8.7 0.089 0.106 14.116 14.152 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.273 12.306 cp_fm_diag_elpa_base 83 14.4 12.010 12.106 12.267 12.303 init_scf_run 11 5.9 0.000 0.001 12.005 12.006 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.005 12.006 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.882 11.365 multiply_cannon_metrocomm4 27577 15.6 0.099 0.115 3.825 10.782 make_images_data 5014 15.6 0.066 0.073 8.734 10.484 mp_irecv_dv 69486 16.3 3.628 10.399 3.628 10.399 dbcsr_mm_accdrv_process 62242 16.2 4.612 5.590 9.654 10.279 hybrid_alltoall_any 5200 16.5 0.345 1.514 7.540 10.005 density_rs2pw 128 9.7 0.006 0.007 7.481 9.826 pw_transfer 1547 11.6 0.086 0.101 8.802 8.848 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.577 8.625 wfi_extrapolate 11 7.9 0.001 0.001 8.354 8.354 rs_pw_transfer 1046 11.9 0.015 0.017 5.798 8.172 fft_wrap_pw1pw2_140 523 13.2 1.339 1.355 7.581 7.641 grid_integrate_task_list 128 12.3 7.156 7.551 7.156 7.551 cp_fm_cholesky_decompose 22 10.9 6.922 7.014 6.922 7.014 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.161 6.928 calculate_dm_sparse 128 9.5 0.001 0.001 6.527 6.670 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.507 6.518 fft3d_ps 1291 14.7 2.810 2.983 5.880 5.920 grid_collocate_task_list 128 9.7 4.706 5.815 4.706 5.815 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.532 5.719 mp_sum_l 7870 13.0 3.903 5.709 3.903 5.709 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.311 5.373 potential_pw2rs 128 12.3 0.015 0.018 5.013 5.034 mp_allgather_i34 2507 14.6 1.787 4.925 1.787 4.925 mp_waitany 11748 13.9 2.485 4.879 2.485 4.879 mp_alltoall_d11v 2415 14.1 4.174 4.825 4.174 4.825 rs_pw_transfer_RS2PW_140 139 11.5 0.359 0.391 2.077 4.418 dbcsr_complete_redistribute 395 12.7 0.846 0.962 3.257 4.113 mp_sum_d 4465 12.1 2.648 3.942 2.648 3.942 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.968000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.181818, yerr=4.152068 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 941.821952E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890820720 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57635. MP_Allreduce 11104 1003. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.059 179.430 179.430 qs_mol_dyn_low 1 2.0 0.003 0.003 178.199 178.208 qs_forces 11 3.9 0.004 0.005 178.063 178.066 qs_energies 11 4.9 0.001 0.001 171.283 171.293 scf_env_do_scf 11 5.9 0.001 0.001 155.223 155.224 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 119.857 119.858 velocity_verlet 10 3.0 0.001 0.001 114.187 114.190 dbcsr_multiply_generic 2529 12.6 0.177 0.181 82.749 83.814 qs_scf_new_mos 118 7.6 0.001 0.001 80.858 81.251 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.857 81.250 ot_scf_mini 118 9.6 0.003 0.004 76.683 77.126 multiply_cannon 2529 13.6 0.505 0.522 62.775 67.064 multiply_cannon_loop 2529 14.6 0.856 0.886 59.634 62.382 ot_mini 118 10.6 0.001 0.001 43.057 43.505 mp_waitall_1 172006 16.6 25.574 35.375 25.574 35.375 init_scf_loop 11 6.9 0.000 0.000 35.269 35.271 rebuild_ks_matrix 129 8.3 0.001 0.001 31.199 31.698 qs_ks_build_kohn_sham_matrix 129 9.3 0.028 0.054 31.199 31.697 prepare_preconditioner 11 7.9 0.000 0.000 30.822 30.872 make_preconditioner 11 8.9 0.000 0.000 30.822 30.872 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.393 29.831 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.077 28.537 multiply_cannon_multrec 20232 15.6 13.510 16.673 22.586 25.719 multiply_cannon_metrocomm3 20232 15.6 0.059 0.063 15.606 24.882 qs_ot_get_derivative 118 11.6 0.002 0.002 22.883 23.327 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.256 21.442 apply_single 129 13.6 0.001 0.001 20.256 21.442 ot_diis_step 118 11.6 0.018 0.018 20.067 20.067 qs_ot_get_p 129 10.4 0.001 0.001 19.255 19.765 make_m2s 5058 13.6 0.083 0.089 14.944 15.996 multiply_cannon_sync_h2d 20232 15.6 14.335 15.919 14.335 15.919 make_images 5058 14.6 1.192 1.287 14.715 15.767 sum_up_and_integrate 129 10.3 0.134 0.146 14.818 14.851 integrate_v_rspace 129 11.3 0.004 0.005 14.683 14.712 qs_ot_p2m_diag 84 11.4 0.269 0.276 14.650 14.656 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.425 14.459 calculate_rho_elec 129 8.7 0.133 0.149 14.424 14.458 cp_fm_cholesky_invert 11 10.9 14.329 14.338 14.329 14.338 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.641 13.642 init_scf_run 11 5.9 0.000 0.001 11.001 11.001 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.001 11.001 make_images_data 5058 15.6 0.062 0.072 9.294 10.744 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.423 10.437 cp_fm_diag_elpa_base 84 14.4 10.006 10.177 10.420 10.434 hybrid_alltoall_any 5245 16.5 0.440 2.002 7.982 9.742 multiply_cannon_metrocomm4 17703 15.6 0.064 0.074 3.524 9.580 density_rs2pw 129 9.7 0.006 0.007 7.247 9.333 mp_irecv_dv 50659 16.2 3.399 9.328 3.399 9.328 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.015 9.327 pw_transfer 1559 11.6 0.087 0.104 8.952 9.060 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.726 8.840 dbcsr_mm_accdrv_process 41846 16.2 4.483 5.513 8.525 8.645 grid_integrate_task_list 129 12.3 7.358 7.921 7.358 7.921 fft_wrap_pw1pw2_140 527 13.2 1.430 1.460 7.743 7.862 wfi_extrapolate 11 7.9 0.001 0.001 7.421 7.421 rs_pw_transfer 1054 12.0 0.014 0.015 5.309 7.383 cp_fm_cholesky_decompose 22 10.9 7.286 7.320 7.286 7.320 cp_fm_upper_to_full 106 14.8 5.735 7.304 5.735 7.304 dbcsr_complete_redistribute 397 12.7 1.174 1.235 4.685 6.432 calculate_dm_sparse 129 9.5 0.001 0.001 5.839 5.975 fft3d_ps 1301 14.7 2.760 3.003 5.819 5.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.837 5.843 grid_collocate_task_list 129 9.7 4.941 5.813 4.941 5.813 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.511 5.255 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.531 5.211 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.919 5.052 mp_alltoall_d11v 2429 14.1 4.349 4.959 4.349 4.959 mp_allgather_i34 2529 14.6 1.655 4.877 1.655 4.877 potential_pw2rs 129 12.3 0.020 0.022 4.823 4.839 mp_waitany 11836 13.9 2.412 4.542 2.412 4.542 mp_sum_l 7936 13.1 3.189 4.441 3.189 4.441 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.410 4.140 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.064 4.103 rs_pw_transfer_RS2PW_140 140 11.5 0.346 0.364 1.947 4.041 mp_alltoall_i22 720 14.1 1.984 3.864 1.984 3.864 qs_energies_init_hamiltonians 11 5.9 0.008 0.015 3.778 3.779 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.628 3.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.430000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=890.090909, yerr=10.655383 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.133908E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57632. MP_Allreduce 11104 1087. MP_Sync 88 MP_Alltoall 1724 12509604. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.141 196.200 196.221 qs_mol_dyn_low 1 2.0 0.003 0.004 195.467 195.478 qs_forces 11 3.9 0.004 0.006 195.355 195.358 qs_energies 11 4.9 0.003 0.019 188.086 188.100 scf_env_do_scf 11 5.9 0.001 0.002 171.017 171.025 velocity_verlet 10 3.0 0.001 0.001 129.242 129.245 scf_env_do_scf_inner_loop 118 6.6 0.074 0.475 122.838 122.840 qs_scf_new_mos 118 7.6 0.001 0.001 83.581 83.902 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.580 83.901 dbcsr_multiply_generic 2529 12.6 0.185 0.192 80.549 81.197 ot_scf_mini 118 9.6 0.003 0.004 79.042 79.347 multiply_cannon 2529 13.6 0.563 0.606 55.251 57.955 multiply_cannon_loop 2529 14.6 1.181 1.213 51.385 52.888 init_scf_loop 11 6.9 0.001 0.003 48.052 48.053 prepare_preconditioner 11 7.9 0.000 0.001 43.890 43.915 make_preconditioner 11 8.9 0.000 0.001 43.890 43.915 ot_mini 118 10.6 0.001 0.001 43.053 43.342 make_full_inverse_cholesky 11 9.9 0.000 0.000 37.415 42.463 multiply_cannon_multrec 30348 15.6 14.315 19.418 26.311 30.938 rebuild_ks_matrix 129 8.3 0.001 0.001 30.755 30.935 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.021 30.754 30.935 mp_waitall_1 149172 16.7 18.077 27.989 18.077 27.989 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.756 27.915 qs_ot_get_derivative 118 11.6 0.002 0.002 23.286 23.596 qs_ot_get_p 129 10.4 0.001 0.001 21.977 22.260 make_m2s 5058 13.6 0.098 0.103 20.956 22.145 make_images 5058 14.6 1.960 2.277 20.651 21.841 ot_diis_step 118 11.6 0.017 0.018 19.635 19.637 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.162 19.637 apply_single 129 13.6 0.001 0.001 19.161 19.637 qs_ot_p2m_diag 84 11.4 0.347 0.395 17.705 17.759 cp_fm_cholesky_invert 11 10.9 17.139 17.149 17.139 17.149 cp_fm_upper_to_full 106 14.8 11.588 17.079 11.588 17.079 cp_dbcsr_syevd 84 12.4 0.005 0.006 16.367 16.369 sum_up_and_integrate 129 10.3 0.141 0.153 15.237 15.267 integrate_v_rspace 129 11.3 0.004 0.004 15.096 15.130 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.089 15.112 calculate_rho_elec 129 8.7 0.177 0.193 15.088 15.111 multiply_cannon_metrocomm3 30348 15.6 0.048 0.051 6.384 14.902 make_images_data 5058 15.6 0.065 0.070 11.393 13.322 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.980 12.992 cp_fm_diag_elpa_base 84 14.4 11.956 12.309 12.973 12.985 dbcsr_complete_redistribute 397 12.7 1.509 1.645 9.139 12.920 multiply_cannon_sync_h2d 30348 15.6 11.838 12.548 11.838 12.548 hybrid_alltoall_any 5245 16.5 0.531 2.239 9.953 12.394 dbcsr_mm_accdrv_process 62780 16.2 7.316 8.406 11.568 12.102 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.692 11.476 init_scf_run 11 5.9 0.000 0.001 10.956 10.957 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.955 10.957 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.450 10.146 qs_ot_get_derivative_diag 78 12.4 0.007 0.044 9.808 10.047 pw_transfer 1559 11.6 0.087 0.102 9.419 9.524 mp_alltoall_i22 720 14.1 5.656 9.493 5.656 9.493 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.191 9.300 density_rs2pw 129 9.7 0.006 0.007 7.430 8.961 fft_wrap_pw1pw2_140 527 13.2 1.575 1.618 8.066 8.176 cp_fm_cholesky_decompose 22 10.9 8.017 8.096 8.017 8.096 grid_integrate_task_list 129 12.3 7.502 8.080 7.502 8.080 wfi_extrapolate 11 7.9 0.001 0.001 7.797 7.797 multiply_cannon_metrocomm4 25290 15.6 0.084 0.095 2.812 7.257 rs_pw_transfer 1054 12.0 0.014 0.015 5.385 7.019 mp_irecv_dv 76751 16.2 2.660 6.984 2.660 6.984 calculate_dm_sparse 129 9.5 0.001 0.001 6.225 6.317 mp_alltoall_d11v 2429 14.1 5.137 6.179 5.137 6.179 fft3d_ps 1301 14.7 2.859 2.933 6.086 6.158 grid_collocate_task_list 129 9.7 5.108 5.861 5.108 5.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.462 5.519 potential_pw2rs 129 12.3 0.024 0.024 4.959 4.989 qs_energies_init_hamiltonians 11 5.9 0.016 0.022 4.584 4.586 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.407 4.483 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.379 4.454 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.279 4.337 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=196.221000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1068.545455, yerr=15.077760 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 1.482727E+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 0.051 0.082 182.325 182.335 qs_mol_dyn_low 1 2.0 0.003 0.003 180.747 180.768 qs_forces 11 3.9 0.004 0.004 180.196 180.200 qs_energies 11 4.9 0.001 0.001 172.604 172.613 scf_env_do_scf 11 5.9 0.001 0.002 154.213 154.218 velocity_verlet 10 3.0 0.001 0.001 117.960 117.991 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 116.987 116.988 qs_scf_new_mos 117 7.6 0.001 0.001 77.434 77.539 qs_scf_loop_do_ot 117 8.6 0.001 0.001 77.433 77.538 dbcsr_multiply_generic 2507 12.6 0.178 0.190 75.693 76.133 ot_scf_mini 117 9.6 0.003 0.004 72.930 73.006 multiply_cannon 2507 13.6 0.584 0.629 54.771 59.391 multiply_cannon_loop 2507 14.6 0.440 0.452 50.134 50.844 ot_mini 117 10.6 0.001 0.001 40.362 40.414 init_scf_loop 11 6.9 0.000 0.000 37.072 37.073 mp_waitall_1 125778 16.7 26.908 34.036 26.908 34.036 prepare_preconditioner 11 7.9 0.000 0.000 32.941 32.971 make_preconditioner 11 8.9 0.000 0.000 32.941 32.971 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.784 31.082 rebuild_ks_matrix 128 8.3 0.001 0.001 30.442 30.555 qs_ks_build_kohn_sham_matrix 128 9.3 0.029 0.030 30.441 30.555 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.676 27.774 multiply_cannon_multrec 10028 15.6 10.408 15.950 17.923 21.869 qs_ot_get_derivative 117 11.6 0.002 0.002 20.503 20.576 ot_diis_step 117 11.6 0.019 0.020 19.787 19.787 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.459 19.689 apply_single 128 13.6 0.001 0.001 19.459 19.689 qs_ot_get_p 128 10.4 0.001 0.001 19.558 19.649 make_m2s 5014 13.6 0.068 0.073 17.167 19.443 make_images 5014 14.6 2.306 2.738 16.866 19.132 cp_fm_cholesky_invert 11 10.9 18.840 18.846 18.840 18.846 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 11.983 18.671 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.833 15.867 calculate_rho_elec 128 8.7 0.259 0.269 15.832 15.866 qs_ot_p2m_diag 83 11.4 0.496 0.502 15.583 15.598 sum_up_and_integrate 128 10.3 0.179 0.189 15.407 15.454 integrate_v_rspace 128 11.3 0.004 0.005 15.227 15.282 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.378 14.383 make_images_data 5014 15.6 0.053 0.061 10.523 13.329 hybrid_alltoall_any 5200 16.5 0.844 3.809 10.179 12.829 multiply_cannon_sync_h2d 10028 15.6 11.568 12.493 11.568 12.493 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.206 11.216 cp_fm_diag_elpa_base 83 14.4 10.946 11.044 11.202 11.212 init_scf_run 11 5.9 0.000 0.001 11.067 11.067 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.066 11.067 pw_transfer 1547 11.6 0.086 0.096 9.844 9.866 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.620 9.649 cp_fm_cholesky_decompose 22 10.9 8.360 8.475 8.360 8.475 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.406 8.463 fft_wrap_pw1pw2_140 523 13.2 1.913 1.948 8.409 8.443 grid_integrate_task_list 128 12.3 7.740 8.264 7.740 8.264 density_rs2pw 128 9.7 0.006 0.006 7.326 8.203 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.957 8.068 dbcsr_mm_accdrv_process 20762 16.1 2.690 3.467 7.144 7.791 wfi_extrapolate 11 7.9 0.001 0.001 7.654 7.654 mp_allgather_i34 2507 14.6 2.849 7.475 2.849 7.475 calculate_dm_sparse 128 9.5 0.001 0.001 6.288 6.379 mp_alltoall_d11v 2415 14.1 5.288 6.185 5.288 6.185 fft3d_ps 1291 14.7 2.765 2.844 6.093 6.118 grid_collocate_task_list 128 9.7 5.395 6.067 5.395 6.067 dbcsr_complete_redistribute 395 12.7 2.126 2.157 5.272 5.692 qs_energies_init_hamiltonians 11 5.9 0.007 0.022 5.682 5.683 rs_pw_transfer 1046 11.9 0.013 0.014 4.577 5.483 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.346 5.352 multiply_cannon_metrocomm4 7521 15.6 0.024 0.028 1.869 5.188 mp_irecv_dv 28860 15.9 1.834 5.098 1.834 5.098 potential_pw2rs 128 12.3 0.026 0.026 4.763 4.781 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.262 4.286 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.561 3.853 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.769 3.814 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.449 3.777 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.594 3.690 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.672 3.688 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=182.335000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1393.727273, yerr=36.219259 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.957693E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 59908. MP_Allreduce 10870 1518. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.072 311.625 311.626 qs_mol_dyn_low 1 2.0 0.003 0.003 310.170 310.180 qs_forces 11 3.9 0.004 0.004 310.007 310.008 qs_energies 11 4.9 0.001 0.001 300.567 300.584 scf_env_do_scf 11 5.9 0.002 0.002 277.890 277.896 velocity_verlet 10 3.0 0.001 0.001 221.952 221.966 scf_env_do_scf_inner_loop 116 6.6 0.070 0.415 147.466 147.467 init_scf_loop 11 6.9 0.000 0.000 130.162 130.163 prepare_preconditioner 11 7.9 0.000 0.000 124.952 124.980 make_preconditioner 11 8.9 0.000 0.000 124.952 124.980 make_full_inverse_cholesky 11 9.9 0.000 0.000 100.054 122.028 qs_scf_new_mos 116 7.6 0.001 0.001 95.328 95.462 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.327 95.462 ot_scf_mini 116 9.6 0.004 0.004 90.523 90.571 dbcsr_multiply_generic 2485 12.5 0.208 0.220 84.893 85.400 cp_fm_upper_to_full 104 14.8 53.595 77.525 53.595 77.525 multiply_cannon 2485 13.5 0.699 0.751 59.351 60.482 multiply_cannon_loop 2485 14.5 0.464 0.471 55.553 57.034 ot_mini 116 10.6 0.001 0.001 45.864 45.923 dbcsr_complete_redistribute 393 12.7 4.004 4.038 30.780 44.084 copy_fm_to_dbcsr 208 11.6 0.002 0.002 27.264 40.553 rebuild_ks_matrix 127 8.3 0.001 0.001 38.857 38.911 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.856 38.910 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.853 37.995 cp_fm_cholesky_invert 11 10.9 36.381 36.387 36.381 36.387 mp_alltoall_i22 712 14.1 22.628 36.046 22.628 36.046 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.787 35.838 mp_waitall_1 102768 16.8 29.791 33.280 29.791 33.280 qs_ot_get_p 127 10.4 0.001 0.001 28.897 29.014 qs_ot_get_derivative 116 11.6 0.002 0.002 25.468 25.514 qs_ot_p2m_diag 82 11.4 0.868 0.873 24.616 24.656 cp_dbcsr_syevd 82 12.4 0.006 0.006 22.840 22.843 make_m2s 4970 13.5 0.079 0.081 20.674 21.733 make_images 4970 14.5 3.725 3.884 20.202 21.261 qs_rho_update_rho_low 127 7.7 0.001 0.001 21.113 21.138 calculate_rho_elec 127 8.7 0.480 0.480 21.113 21.137 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 19.581 20.829 ot_diis_step 116 11.6 0.022 0.022 20.341 20.342 sum_up_and_integrate 127 10.3 0.319 0.323 20.052 20.138 integrate_v_rspace 127 11.3 0.004 0.004 19.732 19.818 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.606 19.802 apply_single 127 13.6 0.001 0.001 19.606 19.801 cp_fm_diag_elpa 82 13.4 0.000 0.000 19.368 19.369 cp_fm_diag_elpa_base 82 14.4 14.866 16.572 19.363 19.363 multiply_cannon_multrec 9940 15.5 10.501 12.286 17.923 18.001 multiply_cannon_sync_h2d 9940 15.5 15.539 15.552 15.539 15.552 make_images_data 4970 15.5 0.060 0.063 11.258 13.270 hybrid_alltoall_any 5155 16.4 1.290 3.021 11.147 13.158 init_scf_run 11 5.9 0.000 0.001 12.478 12.479 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.478 12.479 pw_transfer 1535 11.6 0.093 0.094 12.249 12.258 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.016 12.027 fft_wrap_pw1pw2_140 519 13.2 3.058 3.103 10.595 10.614 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.982 10.022 cp_fm_cholesky_decompose 22 10.9 9.947 9.965 9.947 9.965 mp_alltoall_d11v 2401 14.1 8.845 9.538 8.845 9.538 wfi_extrapolate 11 7.9 0.001 0.001 9.371 9.371 dbcsr_mm_accdrv_process 20590 16.0 3.855 5.729 7.183 8.996 density_rs2pw 127 9.7 0.005 0.006 8.599 8.743 grid_integrate_task_list 127 12.3 8.531 8.694 8.531 8.694 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.147 8.149 fft3d_ps 1281 14.7 2.825 2.836 7.120 7.158 calculate_dm_sparse 127 9.5 0.001 0.001 6.670 6.792 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.359 6.393 rs_scatter_matrices 138 9.7 3.636 4.608 6.157 6.385 grid_collocate_task_list 127 9.7 6.321 6.346 6.321 6.346 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.237 6.306 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=311.626000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2661.818182, yerr=155.371004 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 1.262375E+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 0.025 0.042 85.543 85.544 qs_energies 1 2.0 0.000 0.000 85.040 85.054 ls_scf 1 3.0 0.000 0.000 84.134 84.147 dbcsr_multiply_generic 111 6.7 0.015 0.017 72.619 72.808 multiply_cannon 111 7.7 0.017 0.020 56.045 57.451 multiply_cannon_loop 111 8.7 0.211 0.225 52.615 54.185 ls_scf_main 1 4.0 0.000 0.000 52.447 52.447 density_matrix_trs4 2 5.0 0.002 0.003 46.961 47.056 ls_scf_init_scf 1 4.0 0.000 0.000 28.653 28.654 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.534 27.582 mp_waitall_1 11031 10.9 22.194 25.591 22.194 25.591 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.426 25.447 multiply_cannon_multrec 2664 9.7 8.183 8.894 15.615 17.305 multiply_cannon_sync_h2d 2664 9.7 13.692 16.221 13.692 16.221 make_m2s 222 7.7 0.009 0.011 12.946 13.539 make_images 222 8.7 0.102 0.113 12.924 13.518 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.622 12.537 make_images_data 222 9.7 0.005 0.006 7.502 8.093 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.611 7.049 7.989 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.408 7.758 hybrid_alltoall_any 227 10.6 0.218 1.856 6.430 7.690 dbcsr_mm_accdrv_process_sort 4760 11.4 6.340 7.206 6.340 7.206 calculate_norms 4752 9.8 5.525 6.098 5.525 6.098 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.980 5.111 mp_sum_l 807 5.4 3.102 4.536 3.102 4.536 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.083 3.799 mp_irecv_dv 6231 10.9 2.066 3.771 2.066 3.771 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.310 3.473 make_images_sizes 222 9.7 0.000 0.000 0.742 3.388 mp_alltoall_i44 222 10.7 0.741 3.388 0.741 3.388 arnoldi_extremal 4 6.8 0.000 0.000 3.314 3.337 arnoldi_normal_ev 4 7.8 0.001 0.002 3.314 3.337 build_subspace 16 8.4 0.009 0.012 3.210 3.212 ls_scf_post 1 4.0 0.000 0.000 3.034 3.047 ls_scf_store_result 1 5.0 0.000 0.000 2.841 2.894 dbcsr_special_finalize 555 9.7 0.006 0.007 2.336 2.794 dbcsr_merge_single_wm 555 10.7 0.452 0.597 2.327 2.783 make_images_pack 222 9.7 2.215 2.633 2.217 2.635 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.361 2.595 dbcsr_sort_data 658 11.4 2.131 2.532 2.131 2.532 dbcsr_matrix_vector_mult_local 304 10.0 2.056 2.446 2.058 2.448 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.275 2.351 buffer_matrices_ensure_size 222 8.7 1.741 2.056 1.741 2.056 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.794 1.795 rebuild_ks_matrix 3 7.3 0.000 0.000 1.785 1.786 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.784 1.786 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.544000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 2.124382E+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 0.068 0.096 92.836 92.837 qs_energies 1 2.0 0.000 0.000 90.985 90.991 ls_scf 1 3.0 0.000 0.000 89.652 89.657 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.306 75.636 multiply_cannon 111 7.7 0.028 0.038 53.431 57.732 ls_scf_main 1 4.0 0.000 0.000 54.960 54.965 multiply_cannon_loop 111 8.7 0.116 0.123 50.181 53.813 density_matrix_trs4 2 5.0 0.002 0.003 49.257 49.511 ls_scf_init_scf 1 4.0 0.000 0.000 31.133 31.134 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.579 29.697 mp_waitall_1 9105 10.9 20.872 29.116 20.872 29.116 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.186 27.196 multiply_cannon_multrec 1332 9.7 13.140 16.432 22.484 26.221 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.862 21.033 make_m2s 222 7.7 0.008 0.009 14.955 15.606 make_images 222 8.7 1.583 1.944 14.925 15.577 dbcsr_mm_accdrv_process 4041 10.4 0.278 0.446 8.946 10.472 dbcsr_mm_accdrv_process_sort 4041 11.4 8.541 10.048 8.541 10.048 make_images_data 222 9.7 0.004 0.005 8.437 9.450 mp_sum_l 807 5.4 5.636 8.746 5.636 8.746 hybrid_alltoall_any 227 10.6 0.522 2.457 7.826 8.631 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.198 7.640 mp_irecv_dv 3311 11.0 3.178 7.585 3.178 7.585 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.338 6.959 calculate_norms 2376 9.8 5.999 6.713 5.999 6.713 multiply_cannon_sync_h2d 1332 9.7 4.807 5.988 4.807 5.988 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.060 5.287 arnoldi_extremal 4 6.8 0.000 0.000 4.692 4.711 arnoldi_normal_ev 4 7.8 0.001 0.005 4.692 4.711 build_subspace 16 8.4 0.014 0.020 4.436 4.439 ls_scf_post 1 4.0 0.000 0.000 3.560 3.566 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.171 3.402 ls_scf_store_result 1 5.0 0.000 0.000 3.245 3.385 dbcsr_matrix_vector_mult_local 304 10.0 2.755 3.251 2.757 3.252 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.565 2.680 make_images_pack 222 9.7 2.021 2.437 2.023 2.440 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.208 2.430 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.218 2.220 mp_allgather_i34 111 8.7 0.949 2.219 0.949 2.219 rebuild_ks_matrix 3 7.3 0.000 0.000 2.205 2.207 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.205 2.207 dbcsr_sort_data 436 11.2 1.821 2.051 1.821 2.051 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.837000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 2.741838E+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 0.032 0.050 95.234 95.235 qs_energies 1 2.0 0.000 0.000 93.678 93.702 ls_scf 1 3.0 0.000 0.000 92.270 92.292 dbcsr_multiply_generic 111 6.7 0.016 0.019 76.641 76.935 ls_scf_main 1 4.0 0.000 0.000 57.626 57.631 multiply_cannon 111 7.7 0.044 0.082 52.865 57.318 multiply_cannon_loop 111 8.7 0.100 0.105 49.183 53.384 density_matrix_trs4 2 5.0 0.002 0.003 51.662 51.865 mp_waitall_1 7281 11.0 23.183 34.183 23.183 34.183 ls_scf_init_scf 1 4.0 0.000 0.000 31.086 31.088 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.562 29.647 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.129 27.138 multiply_cannon_multrec 888 9.7 12.706 15.272 21.350 24.525 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.696 23.689 make_m2s 222 7.7 0.007 0.008 16.717 18.081 make_images 222 8.7 1.980 2.309 16.678 18.040 hybrid_alltoall_any 227 10.6 0.622 2.873 8.927 10.521 make_images_data 222 9.7 0.004 0.005 9.315 10.481 dbcsr_mm_accdrv_process 3754 10.4 0.239 0.415 8.186 9.412 mp_sum_l 807 5.4 5.478 9.399 5.478 9.399 dbcsr_mm_accdrv_process_sort 3754 11.4 7.816 8.997 7.816 8.997 multiply_cannon_sync_h2d 888 9.7 5.980 7.512 5.980 7.512 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.229 7.343 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.447 7.200 mp_irecv_dv 2335 11.1 2.430 7.144 2.430 7.144 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.798 6.687 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.943 5.154 arnoldi_extremal 4 6.8 0.000 0.000 5.087 5.101 arnoldi_normal_ev 4 7.8 0.001 0.004 5.087 5.101 build_subspace 16 8.4 0.014 0.020 4.782 4.790 calculate_norms 1584 9.8 4.286 4.590 4.286 4.590 mp_allgather_i34 111 8.7 1.518 3.829 1.518 3.829 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.450 3.770 dbcsr_matrix_vector_mult_local 304 10.0 3.024 3.602 3.026 3.604 ls_scf_post 1 4.0 0.000 0.000 3.558 3.583 ls_scf_store_result 1 5.0 0.000 0.000 3.311 3.378 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.804 2.913 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.239 2.241 rebuild_ks_matrix 3 7.3 0.000 0.000 2.220 2.223 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.220 2.222 dbcsr_sort_data 325 11.1 1.864 2.178 1.864 2.178 make_images_sizes 222 9.7 0.000 0.000 1.102 2.155 mp_alltoall_i44 222 10.7 1.102 2.154 1.102 2.154 make_images_pack 222 9.7 1.813 2.114 1.816 2.117 dbcsr_data_release 9322 10.9 1.297 1.967 1.297 1.967 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.235000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2165.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 3.301974E+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 0.062 0.114 98.766 98.780 qs_energies 1 2.0 0.000 0.000 97.735 97.741 ls_scf 1 3.0 0.000 0.001 95.964 95.971 dbcsr_multiply_generic 111 6.7 0.112 0.396 78.343 78.769 ls_scf_main 1 4.0 0.008 0.042 58.862 58.863 multiply_cannon 111 7.7 0.075 0.208 51.749 55.943 density_matrix_trs4 2 5.0 0.004 0.019 52.721 52.848 multiply_cannon_loop 111 8.7 0.115 0.125 46.617 49.823 ls_scf_init_scf 1 4.0 0.000 0.001 33.794 33.795 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.060 32.133 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.593 29.606 mp_waitall_1 6369 11.0 22.353 29.489 22.353 29.489 multiply_cannon_multrec 1332 9.7 14.280 17.670 22.296 25.745 make_m2s 222 7.7 0.008 0.009 20.928 22.371 make_images 222 8.7 3.151 3.616 20.876 22.322 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.192 16.447 make_images_data 222 9.7 0.004 0.005 11.605 13.248 hybrid_alltoall_any 227 10.6 0.803 3.769 10.824 12.891 dbcsr_mm_accdrv_process 3641 10.4 0.203 0.400 7.652 9.184 dbcsr_mm_accdrv_process_sort 3641 11.4 7.267 8.766 7.267 8.766 mp_sum_l 807 5.4 4.028 7.172 4.028 7.172 multiply_cannon_sync_h2d 1332 9.7 5.518 6.029 5.518 6.029 multiply_cannon_metrocomm4 1110 9.7 0.004 0.007 2.077 5.938 mp_irecv_dv 3229 10.9 2.052 5.849 2.052 5.849 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.060 5.655 arnoldi_extremal 4 6.8 0.000 0.001 5.594 5.608 arnoldi_normal_ev 4 7.8 0.001 0.005 5.594 5.608 build_subspace 16 8.4 0.014 0.021 5.214 5.248 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.584 4.749 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.395 4.705 mp_allgather_i34 111 8.7 2.244 4.627 2.244 4.627 calculate_norms 2376 9.8 4.197 4.593 4.197 4.593 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.755 4.161 dbcsr_matrix_vector_mult_local 304 10.0 3.189 3.688 3.191 3.689 dbcsr_sort_data 658 11.4 3.041 3.374 3.041 3.374 ls_scf_post 1 4.0 0.000 0.001 3.307 3.313 dbcsr_special_finalize 555 9.7 0.006 0.007 2.788 3.180 dbcsr_merge_single_wm 555 10.7 0.534 0.663 2.779 3.172 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.995 3.044 ls_scf_store_result 1 5.0 0.000 0.000 2.971 3.022 dbcsr_data_release 10477 10.7 1.597 2.466 1.597 2.466 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.445 2.447 rebuild_ks_matrix 3 7.3 0.000 0.000 2.422 2.424 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.050 2.422 2.424 dbcsr_finalize 304 7.8 0.050 0.061 1.814 2.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.780000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 4.643320E+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 0.083 0.101 99.908 99.918 qs_energies 1 2.0 0.000 0.000 98.827 98.830 ls_scf 1 3.0 0.000 0.000 96.797 96.803 dbcsr_multiply_generic 111 6.7 0.018 0.019 78.330 78.549 ls_scf_main 1 4.0 0.000 0.000 61.985 61.985 multiply_cannon 111 7.7 0.084 0.161 55.334 60.635 density_matrix_trs4 2 5.0 0.002 0.003 54.817 54.908 multiply_cannon_loop 111 8.7 0.069 0.079 50.772 52.289 mp_waitall_1 5436 11.0 26.403 32.595 26.403 32.595 ls_scf_init_scf 1 4.0 0.000 0.000 31.161 31.166 ls_scf_init_matrix_S 1 5.0 0.001 0.012 29.873 29.910 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.367 27.380 multiply_cannon_multrec 444 9.7 14.067 16.421 21.319 24.496 make_m2s 222 7.7 0.006 0.007 17.856 20.376 make_images 222 8.7 3.738 4.437 17.792 20.313 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.122 15.707 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.969 15.051 make_images_data 222 9.7 0.003 0.004 10.115 12.488 hybrid_alltoall_any 227 10.6 0.790 3.775 9.806 12.289 multiply_cannon_sync_h2d 444 9.7 6.490 8.954 6.490 8.954 dbcsr_mm_accdrv_process 3003 10.4 0.191 0.494 6.954 8.173 dbcsr_mm_accdrv_process_sort 3003 11.4 6.527 7.637 6.527 7.637 mp_allgather_i34 111 8.7 2.759 6.975 2.759 6.975 mp_sum_l 807 5.4 3.213 6.479 3.213 6.479 arnoldi_extremal 4 6.8 0.000 0.000 5.699 5.713 arnoldi_normal_ev 4 7.8 0.001 0.004 5.699 5.713 build_subspace 16 8.4 0.015 0.020 5.316 5.323 apply_matrix_preconditioner 6 5.3 0.013 0.041 4.937 5.117 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.121 4.942 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.103 4.275 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.645 4.074 dbcsr_matrix_vector_mult_local 304 10.0 3.653 4.068 3.655 4.070 mp_irecv_dv 1241 11.2 1.627 4.052 1.627 4.052 calculate_norms 792 9.8 3.571 3.737 3.571 3.737 ls_scf_post 1 4.0 0.000 0.000 3.652 3.654 make_images_sizes 222 9.7 0.000 0.000 1.056 3.626 mp_alltoall_i44 222 10.7 1.056 3.626 1.056 3.626 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.527 3.606 ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.458 dbcsr_finalize 304 7.8 0.062 0.078 2.216 2.289 dbcsr_merge_all 275 8.9 0.475 0.526 2.060 2.123 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.108 2.110 rebuild_ks_matrix 3 7.3 0.000 0.000 2.076 2.078 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.076 2.077 qs_energies_init_hamiltonians 1 3.0 0.004 0.015 2.014 2.015 dbcsr_data_release 10123 10.8 1.346 2.014 1.346 2.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.918000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3644.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 8.775913E+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 0.082 0.134 109.157 109.171 qs_energies 1 2.0 0.000 0.000 107.436 107.447 ls_scf 1 3.0 0.000 0.000 104.513 104.523 dbcsr_multiply_generic 111 6.7 0.023 0.026 77.590 77.691 ls_scf_main 1 4.0 0.000 0.000 65.983 65.985 density_matrix_trs4 2 5.0 0.002 0.003 56.697 56.743 multiply_cannon 111 7.7 0.145 0.241 50.228 52.149 multiply_cannon_loop 111 8.7 0.067 0.070 46.798 47.574 ls_scf_init_scf 1 4.0 0.000 0.000 34.825 34.826 ls_scf_init_matrix_S 1 5.0 0.001 0.010 32.900 32.909 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.064 30.078 mp_waitall_1 4527 11.1 22.190 25.763 22.190 25.763 make_m2s 222 7.7 0.007 0.007 23.829 24.739 make_images 222 8.7 4.605 5.014 23.720 24.628 multiply_cannon_multrec 444 9.7 17.864 18.566 22.542 23.103 hybrid_alltoall_any 227 10.6 1.666 3.640 12.784 15.599 make_images_data 222 9.7 0.003 0.004 13.006 15.358 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.623 11.185 multiply_cannon_sync_h2d 444 9.7 8.849 8.893 8.849 8.893 arnoldi_extremal 4 6.8 0.000 0.000 7.360 7.370 arnoldi_normal_ev 4 7.8 0.002 0.008 7.360 7.369 build_subspace 16 8.4 0.026 0.036 6.805 6.815 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.419 5.538 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.231 5.323 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.014 5.244 dbcsr_matrix_vector_mult_local 304 10.0 4.924 5.172 4.926 5.175 dbcsr_mm_accdrv_process 1814 10.4 0.187 0.329 4.512 4.639 dbcsr_mm_accdrv_process_sort 1814 11.4 4.206 4.343 4.206 4.343 ls_scf_post 1 4.0 0.000 0.000 3.705 3.715 make_images_sizes 222 9.7 0.000 0.000 1.456 3.626 mp_alltoall_i44 222 10.7 1.455 3.626 1.455 3.626 ls_scf_store_result 1 5.0 0.000 0.000 3.439 3.445 calculate_norms 792 9.8 3.240 3.275 3.240 3.275 mp_allgather_i34 111 8.7 1.032 3.203 1.032 3.203 dbcsr_finalize 304 7.8 0.082 0.090 3.097 3.157 dbcsr_complete_redistribute 5 7.6 1.448 1.491 2.803 2.948 dbcsr_merge_all 275 8.9 0.898 0.923 2.881 2.932 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.892 2.892 dbcsr_data_release 12724 10.6 2.329 2.869 2.329 2.869 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.860 2.862 rebuild_ks_matrix 3 7.3 0.000 0.000 2.793 2.795 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.793 2.795 matrix_ls_to_qs 2 6.0 0.000 0.000 2.452 2.614 dbcsr_sort_data 325 11.1 2.440 2.515 2.440 2.515 dbcsr_new_transposed 4 7.5 0.255 0.274 2.349 2.373 dbcsr_frobenius_norm 74 6.6 2.058 2.133 2.190 2.228 dbcsr_add_d 103 6.2 0.000 0.000 2.141 2.213 dbcsr_add_anytype 103 7.2 0.861 0.895 2.140 2.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.171000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6885.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a5f008ff72915fffd70f18d34c54035508798718_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 577.753088E+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 685676072. 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 0.060 0.275 261.441 261.450 qs_mol_dyn_low 1 2.0 0.004 0.026 259.638 259.663 qs_forces 5 3.8 0.009 0.074 259.398 259.404 qs_energies 5 4.8 0.021 0.185 255.993 256.066 scf_env_do_scf 5 5.8 0.006 0.053 238.775 238.780 scf_env_do_scf_inner_loop 105 6.6 0.016 0.112 207.658 207.668 qs_scf_new_mos 105 7.6 0.001 0.001 162.438 162.623 qs_scf_loop_do_ot 105 8.6 0.003 0.022 162.438 162.622 ot_scf_mini 105 9.6 0.006 0.059 152.515 152.720 dbcsr_multiply_generic 1445 12.2 0.132 0.147 135.118 135.680 multiply_cannon 1445 13.2 0.277 0.292 114.249 116.866 velocity_verlet 4 3.0 0.001 0.019 114.021 114.023 multiply_cannon_loop 1445 14.2 2.365 2.497 112.085 113.990 ot_mini 105 10.6 0.001 0.009 61.563 61.714 qs_ot_get_p 112 10.4 0.001 0.001 60.492 60.765 qs_ot_p2m_diag 40 11.0 0.054 0.271 48.797 48.890 multiply_cannon_multrec 69360 15.2 31.664 36.860 39.995 46.582 mp_waitall_1 488190 16.1 36.380 45.879 36.380 45.879 cp_dbcsr_syevd 40 12.0 0.002 0.002 45.599 45.635 qs_ot_get_derivative 55 11.6 0.001 0.002 39.884 40.080 cp_fm_syevd 40 13.0 0.000 0.001 39.651 39.805 multiply_cannon_metrocomm3 69360 15.2 0.195 0.203 25.803 35.452 multiply_cannon_sync_h2d 69360 15.2 30.389 34.775 30.389 34.775 cp_fm_redistribute_end 40 14.0 17.270 34.473 17.277 34.476 cp_fm_syevd_base 40 14.0 17.187 34.391 17.187 34.391 rebuild_ks_matrix 110 8.4 0.000 0.001 31.739 31.940 qs_ks_build_kohn_sham_matrix 110 9.4 0.018 0.126 31.739 31.939 init_scf_loop 7 6.6 0.008 0.094 31.067 31.074 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.157 29.336 prepare_preconditioner 7 7.6 0.000 0.001 25.026 25.069 make_preconditioner 7 8.6 0.002 0.030 25.026 25.069 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.996 23.214 apply_single 62 13.6 0.000 0.000 22.996 23.214 qs_rho_update_rho_low 110 7.6 0.001 0.017 20.858 21.246 calculate_rho_elec 110 8.6 0.030 0.033 20.857 21.246 ot_new_cg_direction 55 11.6 0.001 0.002 21.001 21.002 make_full_inverse_cholesky 7 9.6 0.000 0.000 16.741 16.807 rs_pw_transfer 690 11.5 0.011 0.013 15.357 16.537 density_rs2pw 110 9.6 0.006 0.007 14.409 15.579 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.254 15.432 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.068 15.227 mp_sum_l 4684 12.4 13.161 14.059 13.161 14.059 init_scf_run 5 5.8 0.000 0.001 13.576 13.577 scf_env_initial_rho_setup 5 6.8 0.003 0.058 13.576 13.577 pw_transfer 1645 12.4 0.086 0.113 13.208 13.472 fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.062 13.332 calculate_dm_sparse 110 9.5 0.000 0.001 12.454 12.610 cp_fm_cholesky_invert 7 10.6 11.531 11.544 11.531 11.544 qs_vxc_create 110 10.4 0.014 0.110 11.341 11.405 fft_wrap_pw1pw2_240 915 15.0 1.225 1.325 11.008 11.262 check_diag 80 13.5 8.587 8.855 10.229 10.375 sum_up_and_integrate 60 10.3 0.032 0.095 10.291 10.304 qs_ot_get_derivative_diag 18 12.0 0.001 0.043 10.210 10.301 integrate_v_rspace 60 11.3 0.004 0.036 10.259 10.277 dbcsr_mm_accdrv_process 154766 15.8 3.962 4.134 8.202 10.181 fft3d_pb 915 16.0 2.391 2.701 9.025 9.378 calculate_first_density_matrix 1 7.0 0.001 0.011 8.055 8.070 make_full_single_inverse 7 9.6 0.003 0.053 7.968 8.012 make_m2s 2890 13.2 0.075 0.083 7.320 7.895 xc_vxc_pw_create 60 11.3 0.045 0.438 7.780 7.855 xc_rho_set_and_dset_create 110 12.4 0.076 0.111 7.534 7.829 make_images 2890 14.2 0.245 0.262 7.219 7.792 multiply_cannon_metrocomm1 69360 15.2 0.087 0.092 4.771 7.539 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 6.775 6.790 xc_pw_derive 510 13.4 0.005 0.007 6.615 6.697 mp_alltoall_z22v 2340 17.7 6.047 6.519 6.047 6.519 potential_pw2rs 60 12.3 0.003 0.003 6.319 6.372 acc_transpose_blocks 69360 15.2 0.356 0.376 5.956 6.235 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.973 6.034 mp_waitany 7680 13.5 4.595 5.856 4.595 5.856 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=261.450000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=551.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a5f008ff72915fffd70f18d34c54035508798718 Summary: empty Status: OK