=== 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: 4e8b7c4a5ed53c7d43bc840588464933da05e6c1 ################# 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/01 job id: 45071918 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/02 job id: 45071919 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/03 job id: 45071921 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/04 job id: 45071923 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/05 job id: 45071924 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/06 job id: 45071925 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/07 job id: 45071926 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/08 job id: 45071929 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/09 job id: 45071931 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/10 job id: 45071933 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/11 job id: 45071934 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/12 job id: 45071935 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/13 job id: 45071936 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/14 job id: 45071937 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/15 job id: 45071938 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/16 job id: 45071939 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/17 job id: 45071940 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/18 job id: 45071941 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/19 job id: 45071942 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/20 job id: 45071943 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/21 job id: 45071944 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/22 job id: 45071945 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/23 job id: 45071946 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/24 job id: 45071947 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/25 job id: 45071948 --- 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/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/26 job id: 45071949 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 0.024 0.034 135.245 135.247 farming_run 1 2.0 134.648 134.649 135.208 135.211 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.467318E+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 231 1098811. 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 0.011 0.032 116.112 116.113 qs_energies 1 2.0 0.000 0.000 115.907 115.909 mp2_main 1 3.0 0.000 0.000 113.729 113.732 mp2_gpw_main 1 4.0 0.020 0.027 112.675 112.677 mp2_ri_gpw_compute_in 1 5.0 0.172 0.175 93.644 94.186 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.390 55.932 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.686 47.158 get_2c_integrals 1 6.0 0.000 0.000 37.424 38.081 integrate_v_rspace 273 8.0 0.440 0.450 25.086 30.266 pw_transfer 6555 10.6 0.372 0.383 27.303 27.762 grid_integrate_task_list 273 9.0 20.908 26.565 20.908 26.565 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 25.943 26.426 fft_wrap_pw1pw2_100 2178 12.4 1.179 1.414 23.460 23.949 compute_2c_integrals 1 7.0 0.002 0.003 19.726 19.727 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.844 19.446 mp2_eri_2c_integrate_gpw 1 9.0 2.383 2.437 18.841 19.442 rpa_ri_compute_en 1 5.0 0.001 0.002 18.921 19.062 cp_fm_cholesky_decompose 12 8.2 17.676 18.375 17.676 18.375 cholesky_decomp 1 7.0 0.000 0.000 16.542 17.232 fft3d_s 5443 13.4 16.081 16.605 16.103 16.625 ao_to_mo_and_store_B_mult_1 272 7.0 10.858 15.571 10.858 15.571 calculate_wavefunction 272 8.0 5.422 5.579 12.515 13.145 rpa_num_int 1 6.0 0.000 0.001 10.530 10.530 rpa_num_int_RPA_matrix_operati 8 7.0 0.001 0.001 10.519 10.529 calc_mat_Q 8 8.0 0.000 0.000 9.339 9.424 contract_S_to_Q 8 9.0 0.000 0.000 8.762 8.847 calc_potential_gpw 544 9.5 0.005 0.005 8.265 8.691 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.200 8.587 parallel_gemm_fm 14 9.1 0.000 0.000 8.335 8.428 parallel_gemm_fm_cosma 14 10.1 8.335 8.428 8.335 8.428 potential_pw2rs 545 10.0 0.107 0.109 7.658 8.325 collocate_single_gaussian 272 10.0 0.040 0.042 7.440 7.781 create_integ_mat 1 6.0 0.023 0.027 7.752 7.752 array2fm 1 7.0 0.000 0.000 6.701 7.179 pw_scatter_s 2720 13.7 4.407 4.537 4.407 4.537 pw_gather_s 2722 13.2 3.862 4.175 3.862 4.175 array2fm_buffer_send 1 8.0 2.946 3.181 2.946 3.181 pw_poisson_solve 545 10.5 1.118 1.157 2.189 2.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.677018, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2738.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.040 397.012 397.013 farming_run 1 2.0 396.190 396.195 396.960 396.962 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827128576 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 249788821 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 1.226863E+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 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 8656213. 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 0.015 0.047 209.715 209.716 qs_energies 1 2.0 0.000 0.000 209.474 209.481 scf_env_do_scf 1 3.0 0.000 0.000 106.779 106.779 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.768 105.776 rebuild_ks_matrix 4 6.0 0.000 0.000 105.766 105.774 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.066 105.766 105.774 hfx_ks_matrix 4 8.0 0.001 0.001 105.358 105.361 integrate_four_center 4 9.0 0.144 0.458 105.357 105.360 mp2_main 1 3.0 0.000 0.000 102.394 102.401 mp2_gpw_main 1 4.0 0.032 0.047 101.232 101.241 integrate_four_center_main 4 10.0 0.099 0.477 96.766 99.934 integrate_four_center_bin 266 11.0 96.668 99.932 96.668 99.932 init_scf_loop 1 4.0 0.000 0.000 92.422 92.423 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.805 75.766 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.420 55.380 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.162 42.011 47.187 integrate_v_rspace 95 8.0 0.401 0.576 28.426 33.440 pw_transfer 2240 10.6 0.145 0.165 29.884 30.409 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.906 29.442 grid_integrate_task_list 95 9.0 23.698 28.919 23.698 28.919 ao_to_mo_and_store_B_mult_1 91 7.0 10.721 28.256 10.721 28.256 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 26.276 27.914 fft_wrap_pw1pw2_100 730 12.4 1.260 1.440 26.600 27.144 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.916 24.676 24.686 get_2c_integrals 1 6.0 0.000 0.000 20.306 20.321 compute_2c_integrals 1 7.0 0.002 0.003 19.281 19.284 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.815 19.151 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.849 18.814 19.151 fft3d_s 1823 13.4 18.396 18.912 18.409 18.925 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.353 14.353 calculate_wavefunction 91 8.0 2.013 2.044 9.728 9.964 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.582 8.750 9.478 potential_pw2rs 186 10.0 0.033 0.035 8.629 9.313 local_gemm 172 8.0 8.194 8.906 8.194 8.906 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.215 8.556 calc_potential_gpw 182 9.5 0.002 0.002 7.906 8.239 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.520 7.694 8.232 collocate_single_gaussian 91 10.0 0.017 0.023 7.858 8.080 mp2_ri_gpw_compute_en_ener 172 7.0 6.344 6.455 6.344 6.455 mp_sendrecv_dm3 2068 8.0 5.728 6.286 5.728 6.286 mp_sync 37 10.5 3.282 6.031 3.282 6.031 pw_gather_s 912 13.2 4.908 5.386 4.908 5.386 pw_scatter_s 910 13.7 3.936 4.428 3.936 4.428 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.232471, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.763648E+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 579164. 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 0.034 0.060 54.670 54.673 qs_mol_dyn_low 1 2.0 0.004 0.008 54.178 54.185 qs_forces 11 3.9 0.003 0.015 54.104 54.106 qs_energies 11 4.9 0.002 0.005 52.571 52.583 scf_env_do_scf 11 5.9 0.000 0.001 46.282 46.283 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 44.026 44.027 qs_scf_new_mos 108 7.5 0.000 0.001 33.299 33.604 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.298 33.603 dbcsr_multiply_generic 2286 12.5 0.091 0.096 32.866 33.308 ot_scf_mini 108 9.5 0.002 0.003 31.669 31.850 multiply_cannon 2286 13.5 0.185 0.195 25.661 26.970 multiply_cannon_loop 2286 14.5 1.460 1.549 24.880 26.254 velocity_verlet 10 3.0 0.001 0.001 25.951 25.951 ot_mini 108 10.5 0.001 0.001 18.627 18.889 qs_ot_get_derivative 108 11.5 0.001 0.001 15.784 15.978 mp_waitall_1 245248 16.5 8.074 13.905 8.074 13.905 multiply_cannon_metrocomm3 54864 15.5 0.067 0.075 5.621 12.374 multiply_cannon_multrec 54864 15.5 4.279 6.637 7.763 11.241 qs_ot_get_p 119 10.4 0.001 0.002 8.396 8.724 rebuild_ks_matrix 119 8.3 0.000 0.000 8.302 8.445 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.019 8.302 8.444 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.338 7.472 multiply_cannon_sync_h2d 54864 15.5 5.984 7.227 5.984 7.227 mp_sum_l 7207 12.9 4.945 6.612 4.945 6.612 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.314 5.762 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.621 5.664 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.301 5.414 init_scf_run 11 5.9 0.000 0.001 4.979 4.979 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.978 4.979 sum_up_and_integrate 119 10.3 0.012 0.014 4.804 4.811 integrate_v_rspace 119 11.3 0.003 0.003 4.792 4.801 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.748 4.748 dbcsr_mm_accdrv_process 76910 16.1 1.142 1.822 3.406 4.745 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.542 4.725 calculate_rho_elec 119 8.7 0.012 0.017 4.541 4.724 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.460 4.461 cp_fm_redistribute_end 50 14.0 2.271 4.421 2.280 4.425 cp_fm_diag_elpa_base 50 14.0 2.138 4.298 2.142 4.304 rs_pw_transfer 974 11.9 0.012 0.013 3.030 3.180 calculate_dm_sparse 119 9.5 0.000 0.001 3.024 3.174 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.895 3.093 apply_single 119 13.6 0.000 0.000 2.895 3.092 jit_kernel_multiply 13 15.8 2.203 2.835 2.203 2.835 calculate_first_density_matrix 1 7.0 0.000 0.002 2.654 2.657 density_rs2pw 119 9.7 0.004 0.005 2.516 2.642 ot_diis_step 108 11.5 0.006 0.006 2.615 2.616 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.620 2.576 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.454 2.511 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.372 2.374 wfi_extrapolate 11 7.9 0.001 0.001 2.258 2.258 init_scf_loop 11 6.9 0.001 0.006 2.233 2.236 acc_transpose_blocks 54864 15.5 0.225 0.251 1.728 2.200 pw_transfer 1439 11.6 0.053 0.059 2.103 2.189 potential_pw2rs 119 12.3 0.004 0.004 2.119 2.138 grid_integrate_task_list 119 12.3 2.029 2.118 2.029 2.118 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.026 2.116 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.016 2.095 make_m2s 4572 13.5 0.053 0.056 1.961 2.016 make_images 4572 14.5 0.132 0.137 1.879 1.933 mp_sum_d 4131 12.0 1.286 1.894 1.286 1.894 fft3d_ps 1201 14.6 0.373 0.482 1.798 1.883 mp_alltoall_d11v 2130 13.8 1.444 1.714 1.444 1.714 fft_wrap_pw1pw2_140 487 13.2 0.081 0.095 1.544 1.637 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.563 1.591 mp_waitany 12084 13.8 1.260 1.385 1.260 1.385 grid_collocate_task_list 119 9.7 1.294 1.376 1.294 1.376 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.673000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 488.390656E+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 1487792. 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 0.018 0.037 39.656 39.658 qs_mol_dyn_low 1 2.0 0.003 0.004 39.401 39.409 qs_forces 11 3.9 0.002 0.002 39.320 39.321 qs_energies 11 4.9 0.002 0.006 37.609 37.612 scf_env_do_scf 11 5.9 0.001 0.002 32.448 32.449 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.875 29.875 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.292 21.633 qs_scf_new_mos 108 7.5 0.001 0.001 20.356 20.601 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.355 20.601 ot_scf_mini 108 9.5 0.002 0.003 19.472 19.641 velocity_verlet 10 3.0 0.001 0.001 18.543 18.545 multiply_cannon 2286 13.5 0.207 0.217 16.247 17.931 multiply_cannon_loop 2286 14.5 0.896 0.977 15.130 16.605 ot_mini 108 10.5 0.001 0.001 11.811 12.042 mp_waitall_1 200699 16.5 5.718 10.931 5.718 10.931 qs_ot_get_derivative 108 11.5 0.001 0.001 9.347 9.519 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.129 9.319 multiply_cannon_multrec 27432 15.5 1.972 4.380 5.855 8.626 rebuild_ks_matrix 119 8.3 0.000 0.000 7.398 7.534 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.021 7.398 7.533 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.552 6.676 dbcsr_mm_accdrv_process 47894 16.0 3.056 5.160 3.813 5.645 qs_ot_get_p 119 10.4 0.001 0.001 4.764 4.994 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.595 4.444 sum_up_and_integrate 119 10.3 0.024 0.027 4.344 4.349 integrate_v_rspace 119 11.3 0.002 0.003 4.319 4.327 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.052 4.126 apply_single 119 13.6 0.000 0.000 3.052 4.126 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.006 4.036 calculate_rho_elec 119 8.7 0.021 0.024 4.005 4.035 mp_sum_l 7207 12.9 2.073 4.015 2.073 4.015 init_scf_run 11 5.9 0.000 0.001 3.895 3.896 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.895 3.895 rs_pw_transfer 974 11.9 0.010 0.011 2.798 3.283 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.253 3.271 multiply_cannon_sync_h2d 27432 15.5 2.192 2.915 2.192 2.915 density_rs2pw 119 9.7 0.004 0.005 2.327 2.838 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.811 2.812 make_m2s 4572 13.5 0.052 0.054 2.528 2.750 make_images 4572 14.5 0.200 0.236 2.441 2.661 init_scf_loop 11 6.9 0.001 0.006 2.551 2.551 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.436 2.437 ot_diis_step 108 11.5 0.011 0.011 2.411 2.412 cp_fm_redistribute_end 50 14.0 1.232 2.398 1.237 2.402 cp_fm_diag_elpa_base 50 14.0 1.130 2.293 1.160 2.339 calculate_first_density_matrix 1 7.0 0.000 0.003 2.330 2.332 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.171 2.262 pw_transfer 1439 11.6 0.065 0.072 2.137 2.173 calculate_dm_sparse 119 9.5 0.000 0.001 2.021 2.097 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.045 2.084 potential_pw2rs 119 12.3 0.006 0.006 2.057 2.073 grid_integrate_task_list 119 12.3 1.834 1.941 1.834 1.941 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.891 1.893 fft3d_ps 1201 14.6 0.520 0.572 1.747 1.786 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.677 1.718 prepare_preconditioner 11 7.9 0.000 0.000 1.610 1.635 make_preconditioner 11 8.9 0.000 0.001 1.610 1.635 fft_wrap_pw1pw2_140 487 13.2 0.079 0.086 1.566 1.606 jit_kernel_multiply 8 16.1 0.705 1.577 0.705 1.577 make_images_data 4572 15.5 0.044 0.051 1.154 1.569 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.511 1.567 acc_transpose_blocks 27432 15.5 0.108 0.113 1.189 1.496 wfi_extrapolate 11 7.9 0.001 0.001 1.493 1.493 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.012 1.482 mp_alltoall_d11v 2130 13.8 1.237 1.415 1.237 1.415 grid_collocate_task_list 119 9.7 1.226 1.365 1.226 1.365 mp_allgather_i34 2286 14.5 0.561 1.311 0.561 1.311 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.252 1.259 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.164 1.210 mp_sum_d 4131 12.0 0.622 1.065 0.622 1.065 mp_waitany 5720 13.7 0.548 1.055 0.548 1.055 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.148 0.573 1.054 qs_energies_init_hamiltonians 11 5.9 0.000 0.003 0.983 0.985 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.908 0.921 mp_alltoall_z22v 1201 16.6 0.790 0.895 0.790 0.895 acc_transpose_blocks_kernels 27432 16.5 0.181 0.272 0.655 0.866 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.608 0.753 0.825 make_images_sizes 4572 15.5 0.005 0.005 0.561 0.805 mp_alltoall_i44 4572 16.5 0.557 0.801 0.557 0.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.658000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.909091, yerr=1.083307 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 522.219520E+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 1955501. 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 0.010 0.026 32.802 32.803 qs_mol_dyn_low 1 2.0 0.003 0.003 32.584 32.592 qs_forces 11 3.9 0.002 0.002 32.520 32.522 qs_energies 11 4.9 0.001 0.001 30.928 30.931 scf_env_do_scf 11 5.9 0.000 0.001 26.311 26.311 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.680 23.680 dbcsr_multiply_generic 2286 12.5 0.093 0.097 16.375 16.483 velocity_verlet 10 3.0 0.001 0.001 15.613 15.614 qs_scf_new_mos 108 7.5 0.001 0.001 15.218 15.233 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.217 15.233 ot_scf_mini 108 9.5 0.002 0.002 14.489 14.503 multiply_cannon 2286 13.5 0.195 0.201 12.979 13.784 multiply_cannon_loop 2286 14.5 0.633 0.667 12.179 13.003 ot_mini 108 10.5 0.001 0.001 8.825 8.846 qs_ot_get_derivative 108 11.5 0.001 0.001 7.317 7.330 multiply_cannon_multrec 18288 15.5 1.943 2.918 6.761 7.002 rebuild_ks_matrix 119 8.3 0.000 0.000 6.534 6.550 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.019 6.533 6.549 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.781 5.796 dbcsr_mm_accdrv_process 38222 16.0 4.077 5.266 4.733 5.562 sum_up_and_integrate 119 10.3 0.030 0.031 4.094 4.100 integrate_v_rspace 119 11.3 0.003 0.003 4.063 4.072 mp_waitall_1 158411 16.6 2.690 3.998 2.690 3.998 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.597 3.605 calculate_rho_elec 119 8.7 0.031 0.032 3.596 3.605 qs_ot_get_p 119 10.4 0.001 0.001 3.491 3.518 init_scf_run 11 5.9 0.000 0.001 3.459 3.459 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.458 3.458 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.728 3.348 rs_pw_transfer 974 11.9 0.009 0.010 2.390 2.622 init_scf_loop 11 6.9 0.000 0.000 2.612 2.613 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.464 2.587 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.378 2.386 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.044 2.362 apply_single 119 13.6 0.000 0.000 2.044 2.362 density_rs2pw 119 9.7 0.004 0.004 2.110 2.353 calculate_first_density_matrix 1 7.0 0.000 0.000 2.201 2.203 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.104 2.104 pw_transfer 1439 11.6 0.066 0.072 2.064 2.075 make_m2s 4572 13.5 0.044 0.045 1.842 1.996 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.970 1.985 make_images 4572 14.5 0.190 0.203 1.757 1.910 grid_integrate_task_list 119 12.3 1.793 1.908 1.793 1.908 potential_pw2rs 119 12.3 0.007 0.008 1.853 1.865 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.826 1.836 calculate_dm_sparse 119 9.5 0.000 0.000 1.823 1.836 cp_fm_diag_elpa_base 50 14.0 1.798 1.811 1.824 1.834 prepare_preconditioner 11 7.9 0.000 0.000 1.797 1.805 make_preconditioner 11 8.9 0.000 0.000 1.797 1.805 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.646 1.731 jit_kernel_multiply 9 16.3 0.605 1.677 0.605 1.677 fft3d_ps 1201 14.6 0.530 0.549 1.650 1.665 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.660 1.662 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.601 1.609 fft_wrap_pw1pw2_140 487 13.2 0.091 0.097 1.550 1.562 mp_sum_l 7207 12.9 1.166 1.544 1.166 1.544 multiply_cannon_sync_h2d 18288 15.5 1.348 1.517 1.348 1.517 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.506 1.513 ot_diis_step 108 11.5 0.011 0.011 1.484 1.485 grid_collocate_task_list 119 9.7 1.215 1.372 1.215 1.372 acc_transpose_blocks 18288 15.5 0.075 0.076 1.230 1.258 wfi_extrapolate 11 7.9 0.001 0.001 1.208 1.208 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.195 make_images_data 4572 15.5 0.044 0.048 0.827 0.988 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.936 0.938 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.894 0.918 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.714 0.891 mp_alltoall_d11v 2130 13.8 0.721 0.854 0.721 0.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.824 0.826 mp_alltoall_z22v 1201 16.6 0.713 0.813 0.713 0.813 acc_transpose_blocks_kernels 18288 16.5 0.211 0.219 0.785 0.801 cp_fm_cholesky_invert 11 10.9 0.760 0.764 0.760 0.764 mp_waitany 9880 13.7 0.505 0.764 0.505 0.764 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.663 0.744 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.494 0.727 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.803000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.818182, yerr=1.991718 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 558.129152E+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 0.018 0.032 35.515 35.516 qs_mol_dyn_low 1 2.0 0.003 0.003 35.198 35.205 qs_forces 11 3.9 0.002 0.002 35.079 35.080 qs_energies 11 4.9 0.002 0.006 33.345 33.350 scf_env_do_scf 11 5.9 0.001 0.001 28.344 28.346 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.837 24.837 velocity_verlet 10 3.0 0.001 0.002 18.016 18.020 dbcsr_multiply_generic 2286 12.5 0.099 0.102 17.889 18.008 qs_scf_new_mos 108 7.5 0.001 0.001 16.217 16.270 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.217 16.269 ot_scf_mini 108 9.5 0.002 0.003 15.278 15.333 multiply_cannon 2286 13.5 0.227 0.278 14.347 14.701 multiply_cannon_loop 2286 14.5 0.936 0.968 13.406 13.745 ot_mini 108 10.5 0.001 0.001 9.136 9.205 multiply_cannon_multrec 27432 15.5 2.330 3.028 8.575 8.949 qs_ot_get_derivative 108 11.5 0.001 0.001 7.331 7.385 dbcsr_mm_accdrv_process 47916 15.9 5.423 7.093 6.149 7.360 rebuild_ks_matrix 119 8.3 0.000 0.000 6.717 6.769 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.716 6.769 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.972 6.019 sum_up_and_integrate 119 10.3 0.035 0.038 3.896 3.906 integrate_v_rspace 119 11.3 0.003 0.003 3.861 3.871 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.639 3.672 calculate_rho_elec 119 8.7 0.040 0.046 3.638 3.671 init_scf_run 11 5.9 0.000 0.002 3.637 3.637 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.636 3.637 qs_ot_get_p 119 10.4 0.001 0.001 3.542 3.617 init_scf_loop 11 6.9 0.001 0.007 3.482 3.482 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.760 3.147 prepare_preconditioner 11 7.9 0.000 0.000 2.571 2.578 make_preconditioner 11 8.9 0.000 0.001 2.571 2.578 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.180 2.505 mp_waitall_1 137007 16.6 1.784 2.328 1.784 2.328 make_m2s 4572 13.5 0.054 0.056 2.176 2.285 rs_pw_transfer 974 11.9 0.009 0.009 2.088 2.283 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.237 2.245 density_rs2pw 119 9.7 0.004 0.004 2.058 2.243 calculate_first_density_matrix 1 7.0 0.000 0.002 2.239 2.240 pw_transfer 1439 11.6 0.066 0.071 2.145 2.184 make_images 4572 14.5 0.270 0.331 2.070 2.177 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.030 2.155 apply_single 119 13.6 0.000 0.000 2.030 2.155 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.052 2.096 calculate_dm_sparse 119 9.5 0.000 0.000 2.025 2.088 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.906 1.933 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.918 1.919 grid_integrate_task_list 119 12.3 1.830 1.906 1.830 1.906 jit_kernel_multiply 10 15.9 0.665 1.824 0.665 1.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.812 1.813 ot_diis_step 108 11.5 0.012 0.012 1.765 1.766 fft3d_ps 1201 14.6 0.562 0.609 1.726 1.763 fft_wrap_pw1pw2_140 487 13.2 0.088 0.095 1.687 1.736 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.655 1.663 cp_fm_diag_elpa_base 50 14.0 1.620 1.635 1.653 1.661 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.626 1.644 potential_pw2rs 119 12.3 0.008 0.010 1.631 1.637 acc_transpose_blocks 27432 15.5 0.112 0.114 1.457 1.478 grid_collocate_task_list 119 9.7 1.222 1.364 1.222 1.364 wfi_extrapolate 11 7.9 0.001 0.001 1.348 1.348 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.761 1.333 mp_sum_l 7207 12.9 0.953 1.268 0.953 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.212 1.221 cp_fm_upper_to_full 72 14.2 0.809 1.155 0.809 1.155 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.102 1.121 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.098 1.099 dbcsr_complete_redistribute 329 12.2 0.119 0.141 0.792 1.071 multiply_cannon_sync_h2d 27432 15.5 0.999 1.057 0.999 1.057 make_images_data 4572 15.5 0.045 0.049 0.848 0.964 mp_alltoall_d11v 2130 13.8 0.743 0.962 0.743 0.962 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.739 0.883 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.871 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.581 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.837 0.842 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.826 0.834 mp_alltoall_z22v 1201 16.6 0.747 0.779 0.747 0.779 cp_fm_cholesky_invert 11 10.9 0.772 0.775 0.772 0.775 mp_alltoall_i22 627 13.8 0.432 0.730 0.432 0.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.516000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.727273, yerr=3.305393 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 610.250752E+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 0.011 0.027 28.488 28.489 qs_mol_dyn_low 1 2.0 0.003 0.003 28.317 28.327 qs_forces 11 3.9 0.002 0.002 28.251 28.251 qs_energies 11 4.9 0.001 0.002 26.507 26.510 scf_env_do_scf 11 5.9 0.000 0.001 21.655 21.656 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 19.138 19.138 velocity_verlet 10 3.0 0.001 0.001 14.610 14.613 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.120 12.194 qs_scf_new_mos 108 7.5 0.001 0.001 10.971 11.000 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.970 10.999 ot_scf_mini 108 9.5 0.002 0.002 10.294 10.323 multiply_cannon 2286 13.5 0.228 0.235 9.581 10.048 multiply_cannon_loop 2286 14.5 0.329 0.341 8.681 8.869 multiply_cannon_multrec 9144 15.5 1.581 1.824 5.881 6.137 rebuild_ks_matrix 119 8.3 0.000 0.000 6.104 6.124 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.016 6.103 6.123 ot_mini 108 10.5 0.001 0.001 5.623 5.660 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.427 5.446 qs_ot_get_derivative 108 11.5 0.001 0.001 4.320 4.349 dbcsr_mm_accdrv_process 12550 15.8 3.249 3.976 4.198 4.270 sum_up_and_integrate 119 10.3 0.038 0.042 3.756 3.760 integrate_v_rspace 119 11.3 0.003 0.003 3.718 3.722 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.629 3.643 calculate_rho_elec 119 8.7 0.060 0.061 3.629 3.643 init_scf_run 11 5.9 0.000 0.001 3.412 3.412 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.411 3.411 qs_ot_get_p 119 10.4 0.001 0.001 2.902 2.941 init_scf_loop 11 6.9 0.000 0.000 2.496 2.498 calculate_first_density_matrix 1 7.0 0.000 0.000 2.244 2.248 pw_transfer 1439 11.6 0.066 0.069 2.220 2.230 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.125 2.138 density_rs2pw 119 9.7 0.004 0.004 1.962 2.104 grid_integrate_task_list 119 12.3 1.847 1.932 1.847 1.932 mp_waitall_1 115863 16.7 1.446 1.932 1.446 1.932 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.917 1.920 make_m2s 4572 13.5 0.034 0.035 1.750 1.912 rs_pw_transfer 974 11.9 0.008 0.008 1.754 1.879 make_images 4572 14.5 0.268 0.303 1.661 1.823 fft3d_ps 1201 14.6 0.570 0.582 1.785 1.795 calculate_dm_sparse 119 9.5 0.000 0.000 1.751 1.771 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.747 1.760 prepare_preconditioner 11 7.9 0.000 0.000 1.737 1.741 make_preconditioner 11 8.9 0.000 0.000 1.737 1.740 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.718 1.719 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.628 1.653 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.620 1.621 jit_kernel_multiply 8 15.4 0.911 1.565 0.911 1.565 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.530 1.552 potential_pw2rs 119 12.3 0.010 0.010 1.485 1.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.454 1.466 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.423 1.431 cp_fm_diag_elpa_base 50 14.0 1.396 1.414 1.422 1.430 grid_collocate_task_list 119 9.7 1.272 1.393 1.272 1.393 ot_diis_step 108 11.5 0.013 0.013 1.290 1.290 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.224 1.225 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.162 1.187 apply_single 119 13.6 0.000 0.000 1.162 1.187 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.169 1.176 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.127 1.141 wfi_extrapolate 11 7.9 0.001 0.001 1.115 1.115 make_images_data 4572 15.5 0.039 0.042 0.814 1.014 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.787 1.012 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.919 acc_transpose_blocks 9144 15.5 0.038 0.038 0.888 0.895 cp_fm_cholesky_invert 11 10.9 0.888 0.891 0.888 0.891 mp_alltoall_d11v 2130 13.8 0.760 0.888 0.760 0.888 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.800 0.802 multiply_cannon_sync_h2d 9144 15.5 0.712 0.785 0.712 0.785 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.726 0.734 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.678 0.729 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.335 0.720 mp_alltoall_z22v 1201 16.6 0.662 0.718 0.662 0.718 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.646 0.650 mp_allgather_i34 2286 14.5 0.232 0.646 0.232 0.646 yz_to_x 606 15.1 0.266 0.276 0.606 0.625 x_to_yz 595 16.2 0.276 0.288 0.597 0.605 mp_waitany 5200 13.7 0.450 0.581 0.450 0.581 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.489000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=576.181818, yerr=7.145478 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 762.523648E+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 0.017 0.037 41.602 41.603 qs_mol_dyn_low 1 2.0 0.003 0.003 41.398 41.407 qs_forces 11 3.9 0.002 0.002 41.331 41.333 qs_energies 11 4.9 0.001 0.001 39.342 39.346 scf_env_do_scf 11 5.9 0.001 0.001 33.612 33.612 scf_env_do_scf_inner_loop 108 6.5 0.004 0.012 25.644 25.644 velocity_verlet 10 3.0 0.001 0.001 23.456 23.461 dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.311 17.456 qs_scf_new_mos 108 7.5 0.001 0.001 15.799 15.895 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.798 15.894 ot_scf_mini 108 9.5 0.002 0.002 14.717 14.818 multiply_cannon 2286 13.5 0.302 0.310 13.484 14.389 multiply_cannon_loop 2286 14.5 0.344 0.349 12.236 13.128 ot_mini 108 10.5 0.001 0.001 8.726 8.846 multiply_cannon_multrec 9144 15.5 3.379 4.671 8.553 8.646 init_scf_loop 11 6.9 0.000 0.000 7.941 7.941 rebuild_ks_matrix 119 8.3 0.000 0.000 7.361 7.506 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.015 7.361 7.505 prepare_preconditioner 11 7.9 0.000 0.000 6.966 6.980 make_preconditioner 11 8.9 0.000 0.000 6.966 6.980 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.474 6.857 qs_ot_get_derivative 108 11.5 0.001 0.001 6.688 6.788 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.657 6.787 dbcsr_mm_accdrv_process 12550 15.8 4.080 5.598 5.052 6.321 cp_fm_upper_to_full 72 14.2 3.254 4.692 3.254 4.692 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.264 4.269 calculate_rho_elec 119 8.7 0.118 0.121 4.264 4.269 sum_up_and_integrate 119 10.3 0.065 0.067 4.044 4.049 integrate_v_rspace 119 11.3 0.004 0.004 3.978 3.985 init_scf_run 11 5.9 0.000 0.001 3.707 3.707 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.707 3.707 qs_ot_get_p 119 10.4 0.001 0.001 3.285 3.427 mp_waitall_1 94719 16.7 2.320 3.234 2.320 3.234 dbcsr_complete_redistribute 329 12.2 0.287 0.293 2.024 2.887 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.445 2.862 pw_transfer 1439 11.6 0.069 0.070 2.823 2.827 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.724 2.728 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.718 2.561 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.188 2.475 apply_single 119 13.6 0.000 0.000 2.188 2.475 mp_alltoall_i22 627 13.8 1.562 2.468 1.562 2.468 make_m2s 4572 13.5 0.038 0.039 2.281 2.446 fft3d_ps 1201 14.6 0.601 0.609 2.348 2.350 make_images 4572 14.5 0.353 0.384 2.160 2.325 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.488 2.321 fft_wrap_pw1pw2_140 487 13.2 0.095 0.098 2.300 2.307 calculate_first_density_matrix 1 7.0 0.000 0.000 2.255 2.259 density_rs2pw 119 9.7 0.004 0.004 2.189 2.210 calculate_dm_sparse 119 9.5 0.000 0.000 2.157 2.178 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.256 2.115 grid_integrate_task_list 119 12.3 2.058 2.072 2.058 2.072 ot_diis_step 108 11.5 0.014 0.015 2.009 2.009 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.995 1.996 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.965 1.967 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.761 1.764 mp_sum_l 7207 12.9 1.005 1.748 1.005 1.748 jit_kernel_multiply 10 15.5 0.945 1.729 0.945 1.729 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.669 1.723 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.718 1.718 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.615 1.676 grid_collocate_task_list 119 9.7 1.490 1.501 1.490 1.501 cp_fm_cholesky_invert 11 10.9 1.467 1.470 1.467 1.470 potential_pw2rs 119 12.3 0.014 0.014 1.445 1.447 rs_pw_transfer 974 11.9 0.009 0.010 1.421 1.443 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.421 1.421 cp_fm_diag_elpa_base 50 14.0 1.273 1.327 1.419 1.419 hybrid_alltoall_any 4725 16.4 0.087 0.146 1.158 1.403 wfi_extrapolate 11 7.9 0.001 0.001 1.382 1.382 make_images_data 4572 15.5 0.043 0.046 1.099 1.312 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.221 1.231 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.126 1.146 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.095 1.109 mp_alltoall_d11v 2130 13.8 1.058 1.083 1.058 1.083 multiply_cannon_sync_h2d 9144 15.5 1.042 1.049 1.042 1.049 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.988 1.031 yz_to_x 606 15.1 0.459 0.471 0.938 0.947 qs_create_task_list 11 7.9 0.000 0.000 0.934 0.946 generate_qs_task_list 11 8.9 0.370 0.388 0.934 0.946 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.930 acc_transpose_blocks 9144 15.5 0.037 0.038 0.892 0.898 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.794 0.877 mp_alltoall_z22v 1201 16.6 0.797 0.841 0.797 0.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.603000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=712.545455, yerr=15.393999 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 504.995840E+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 1379060. 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 0.038 0.062 81.944 81.946 qs_mol_dyn_low 1 2.0 0.003 0.005 81.577 81.588 qs_forces 11 3.9 0.004 0.011 81.501 81.503 qs_energies 11 4.9 0.002 0.004 78.589 78.602 scf_env_do_scf 11 5.9 0.000 0.001 69.716 69.718 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.069 64.070 dbcsr_multiply_generic 2055 12.4 0.102 0.106 49.842 50.033 qs_scf_new_mos 99 7.5 0.000 0.001 46.351 46.468 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.351 46.468 ot_scf_mini 99 9.5 0.002 0.002 44.006 44.111 velocity_verlet 10 3.0 0.001 0.002 42.832 42.833 multiply_cannon 2055 13.4 0.180 0.185 41.752 42.442 multiply_cannon_loop 2055 14.4 1.493 1.520 40.777 41.437 ot_mini 99 10.5 0.001 0.001 25.734 25.832 qs_ot_get_derivative 99 11.5 0.001 0.002 19.078 19.164 multiply_cannon_multrec 49320 15.4 12.515 13.221 17.356 18.243 rebuild_ks_matrix 110 8.3 0.000 0.000 14.811 14.954 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 14.810 14.954 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.997 13.132 mp_waitall_1 220248 16.4 10.343 11.045 10.343 11.045 multiply_cannon_sync_h2d 49320 15.4 10.390 10.862 10.390 10.862 qs_ot_get_p 110 10.4 0.001 0.001 9.969 10.106 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.253 7.802 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.139 7.624 apply_single 110 13.6 0.000 0.000 7.139 7.624 sum_up_and_integrate 110 10.3 0.037 0.046 7.300 7.315 integrate_v_rspace 110 11.3 0.003 0.005 7.263 7.287 multiply_cannon_metrocomm3 49320 15.4 0.078 0.080 6.164 7.109 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.784 6.900 calculate_rho_elec 110 8.6 0.021 0.026 6.784 6.899 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.842 6.865 init_scf_run 11 5.9 0.000 0.001 6.797 6.797 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.796 6.797 ot_diis_step 99 11.5 0.006 0.009 6.494 6.494 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.972 5.972 init_scf_loop 11 6.9 0.000 0.000 5.616 5.616 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.388 5.412 cp_fm_diag_elpa_base 48 14.0 5.374 5.398 5.386 5.410 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.247 5.305 dbcsr_mm_accdrv_process 87628 16.1 1.903 1.970 4.717 4.995 rs_pw_transfer 902 11.9 0.012 0.013 3.900 4.457 mp_sum_l 6514 12.8 3.735 4.334 3.735 4.334 density_rs2pw 110 9.6 0.004 0.005 3.602 4.123 wfi_extrapolate 11 7.9 0.001 0.003 4.122 4.122 make_m2s 4110 13.4 0.060 0.066 3.906 4.007 make_images 4110 14.4 0.176 0.189 3.811 3.916 calculate_dm_sparse 110 9.5 0.000 0.001 3.718 3.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.538 3.543 pw_transfer 1331 11.6 0.055 0.067 3.388 3.474 prepare_preconditioner 11 7.9 0.000 0.000 3.429 3.452 make_preconditioner 11 8.9 0.000 0.000 3.429 3.452 grid_integrate_task_list 110 12.3 3.251 3.394 3.251 3.394 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.300 3.387 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.213 3.264 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.182 3.237 multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.223 3.178 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.055 3.093 fft3d_ps 1111 14.6 0.778 0.880 2.828 2.899 fft_wrap_pw1pw2_140 451 13.1 0.170 0.190 2.776 2.869 potential_pw2rs 110 12.3 0.006 0.007 2.812 2.849 mp_alltoall_d11v 2046 13.8 2.081 2.608 2.081 2.608 calculate_first_density_matrix 1 7.0 0.000 0.002 2.588 2.591 jit_kernel_multiply 13 15.9 2.538 2.551 2.538 2.551 mp_waitany 14300 13.8 1.840 2.485 1.840 2.485 grid_collocate_task_list 110 9.6 2.084 2.294 2.084 2.294 acc_transpose_blocks 49320 15.4 0.206 0.214 2.054 2.101 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.956 1.977 cp_fm_cholesky_invert 11 10.9 1.892 1.896 1.892 1.896 make_images_data 4110 15.4 0.042 0.045 1.766 1.881 hybrid_alltoall_any 4261 16.3 0.082 0.479 1.537 1.816 mp_sum_d 3885 11.9 1.277 1.722 1.277 1.722 mp_alltoall_z22v 1111 16.6 1.396 1.675 1.396 1.675 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.652 1.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.946000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.909091, yerr=3.175318 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 588.058624E+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 1325455. 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 0.014 0.027 71.178 71.179 qs_mol_dyn_low 1 2.0 0.003 0.003 70.961 70.971 qs_forces 11 3.9 0.003 0.003 70.864 70.864 qs_energies 11 4.9 0.001 0.002 67.482 67.485 scf_env_do_scf 11 5.9 0.000 0.001 58.802 58.805 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.796 50.796 dbcsr_multiply_generic 2055 12.4 0.113 0.118 37.974 38.169 velocity_verlet 10 3.0 0.001 0.001 37.298 37.300 qs_scf_new_mos 99 7.5 0.001 0.001 34.035 34.137 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.035 34.137 ot_scf_mini 99 9.5 0.003 0.003 32.361 32.453 multiply_cannon 2055 13.4 0.222 0.242 31.124 32.206 multiply_cannon_loop 2055 14.4 0.925 0.958 29.684 30.523 ot_mini 99 10.5 0.001 0.001 18.560 18.669 multiply_cannon_multrec 24660 15.4 7.560 9.013 13.794 15.377 rebuild_ks_matrix 110 8.3 0.000 0.001 13.982 14.077 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.017 13.982 14.076 qs_ot_get_derivative 99 11.5 0.001 0.001 12.708 12.805 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.313 12.397 mp_waitall_1 176588 16.5 7.740 10.706 7.740 10.706 multiply_cannon_sync_h2d 24660 15.4 6.960 8.066 6.960 8.066 init_scf_loop 11 6.9 0.000 0.000 7.958 7.958 multiply_cannon_metrocomm3 24660 15.4 0.068 0.072 5.216 7.858 qs_ot_get_p 110 10.4 0.001 0.001 7.136 7.268 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.542 7.257 apply_single 110 13.6 0.000 0.001 6.542 7.257 sum_up_and_integrate 110 10.3 0.053 0.059 6.799 6.811 integrate_v_rspace 110 11.3 0.003 0.003 6.746 6.758 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.497 6.507 calculate_rho_elec 110 8.6 0.040 0.048 6.496 6.507 dbcsr_mm_accdrv_process 52282 16.1 4.679 5.756 6.075 6.383 init_scf_run 11 5.9 0.000 0.002 6.288 6.289 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.288 6.289 prepare_preconditioner 11 7.9 0.000 0.000 5.890 5.905 make_preconditioner 11 8.9 0.000 0.000 5.890 5.905 ot_diis_step 99 11.5 0.010 0.010 5.791 5.792 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.459 5.616 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.780 5.470 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.103 5.124 make_m2s 4110 13.4 0.057 0.060 4.320 4.862 make_images 4110 14.4 0.398 0.445 4.212 4.750 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.654 4.654 pw_transfer 1331 11.6 0.066 0.074 3.994 4.162 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.887 4.058 density_rs2pw 110 9.6 0.004 0.005 3.602 4.046 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.996 4.008 cp_fm_diag_elpa_base 48 14.0 3.945 3.969 3.993 4.004 wfi_extrapolate 11 7.9 0.001 0.001 3.653 3.653 rs_pw_transfer 902 11.9 0.012 0.014 3.142 3.613 fft3d_ps 1111 14.6 1.107 1.331 3.239 3.390 fft_wrap_pw1pw2_140 451 13.1 0.202 0.220 3.197 3.370 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.311 3.369 grid_integrate_task_list 110 12.3 3.154 3.346 3.154 3.346 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.236 3.238 calculate_dm_sparse 110 9.5 0.001 0.001 3.083 3.117 make_images_data 4110 15.4 0.046 0.050 2.345 2.911 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.874 2.903 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.055 2.815 cp_fm_cholesky_invert 11 10.9 2.788 2.795 2.788 2.795 potential_pw2rs 110 12.3 0.008 0.008 2.597 2.615 mp_sum_l 6514 12.8 1.905 2.543 1.905 2.543 calculate_first_density_matrix 1 7.0 0.000 0.000 2.537 2.540 grid_collocate_task_list 110 9.6 2.051 2.470 2.051 2.470 mp_alltoall_d11v 2046 13.8 1.874 2.259 1.874 2.259 jit_kernel_multiply 11 16.2 1.041 2.167 1.041 2.167 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.991 2.007 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.868 1.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.836 1.843 mp_allgather_i34 2055 14.4 0.769 1.790 0.769 1.790 mp_waitany 10164 13.8 1.212 1.668 1.212 1.668 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.647 1.661 multiply_cannon_metrocomm4 22605 15.4 0.074 0.077 0.810 1.654 acc_transpose_blocks 24660 15.4 0.110 0.114 1.538 1.570 mp_alltoall_z22v 1111 16.6 1.431 1.548 1.431 1.548 dbcsr_complete_redistribute 325 12.2 0.235 0.304 1.244 1.511 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.477 cp_fm_cholesky_decompose 22 10.9 1.457 1.463 1.457 1.463 mp_irecv_dv 57340 16.2 0.684 1.439 0.684 1.439 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.179000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.181818, yerr=7.107207 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 661.954560E+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 0.023 0.040 60.799 60.801 qs_mol_dyn_low 1 2.0 0.003 0.003 60.425 60.436 qs_forces 11 3.9 0.003 0.005 60.352 60.353 qs_energies 11 4.9 0.002 0.006 57.097 57.101 scf_env_do_scf 11 5.9 0.001 0.004 49.064 49.065 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.452 40.453 velocity_verlet 10 3.0 0.001 0.002 32.948 32.950 dbcsr_multiply_generic 2055 12.4 0.107 0.110 28.385 28.655 qs_scf_new_mos 99 7.5 0.001 0.001 25.136 25.275 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.136 25.274 ot_scf_mini 99 9.5 0.002 0.003 23.914 24.059 multiply_cannon 2055 13.4 0.209 0.221 22.076 23.474 multiply_cannon_loop 2055 14.4 0.613 0.635 20.941 22.072 ot_mini 99 10.5 0.001 0.001 13.548 13.695 rebuild_ks_matrix 110 8.3 0.000 0.000 12.554 12.695 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.021 12.554 12.695 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.064 11.185 multiply_cannon_multrec 16440 15.4 3.811 4.572 9.571 10.242 mp_waitall_1 139946 16.5 7.162 9.868 7.162 9.868 qs_ot_get_derivative 99 11.5 0.001 0.001 9.082 9.229 init_scf_loop 11 6.9 0.003 0.015 8.574 8.575 multiply_cannon_metrocomm3 16440 15.4 0.044 0.045 4.484 7.114 prepare_preconditioner 11 7.9 0.001 0.004 6.759 6.781 make_preconditioner 11 8.9 0.001 0.003 6.759 6.781 sum_up_and_integrate 110 10.3 0.061 0.062 6.672 6.685 integrate_v_rspace 110 11.3 0.003 0.003 6.611 6.625 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.101 6.454 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.147 6.156 calculate_rho_elec 110 8.6 0.059 0.059 6.146 6.155 qs_ot_get_p 110 10.4 0.001 0.001 5.570 5.755 dbcsr_mm_accdrv_process 34862 16.1 4.536 5.307 5.615 5.746 init_scf_run 11 5.9 0.000 0.001 5.609 5.610 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.609 5.609 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.001 5.420 apply_single 110 13.6 0.000 0.000 5.001 5.420 make_m2s 4110 13.4 0.050 0.051 4.154 4.476 density_rs2pw 110 9.6 0.004 0.005 3.230 4.456 ot_diis_step 99 11.5 0.011 0.011 4.435 4.435 make_images 4110 14.4 0.392 0.512 4.040 4.361 multiply_cannon_sync_h2d 16440 15.4 3.632 4.301 3.632 4.301 rs_pw_transfer 902 11.9 0.011 0.012 2.773 3.985 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.934 3.939 pw_transfer 1331 11.6 0.066 0.074 3.820 3.830 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.098 3.755 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.713 3.725 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.591 3.591 grid_integrate_task_list 110 12.3 3.155 3.414 3.155 3.414 fft_wrap_pw1pw2_140 451 13.1 0.214 0.219 3.192 3.207 wfi_extrapolate 11 7.9 0.001 0.001 3.049 3.049 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.038 3.048 cp_fm_diag_elpa_base 48 14.0 2.971 3.001 3.037 3.046 fft3d_ps 1111 14.6 1.092 1.110 3.012 3.024 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.810 2.812 make_images_data 4110 15.4 0.043 0.048 2.414 2.800 cp_fm_cholesky_invert 11 10.9 2.702 2.708 2.702 2.708 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.146 2.675 calculate_dm_sparse 110 9.5 0.001 0.001 2.543 2.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.447 2.509 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.904 2.501 calculate_first_density_matrix 1 7.0 0.001 0.008 2.463 2.464 mp_waitany 17072 13.8 1.182 2.443 1.182 2.443 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.350 2.431 grid_collocate_task_list 110 9.6 2.083 2.424 2.083 2.424 potential_pw2rs 110 12.3 0.010 0.010 2.395 2.402 mp_irecv_dv 48980 15.7 0.832 2.369 0.832 2.369 mp_sum_l 6514 12.8 1.546 2.131 1.546 2.131 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.183 0.893 2.098 mp_alltoall_d11v 2046 13.8 1.795 2.079 1.795 2.079 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.975 1.977 dbcsr_complete_redistribute 325 12.2 0.324 0.354 1.449 1.909 cp_fm_upper_to_full 70 14.2 1.403 1.784 1.403 1.784 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.693 1.714 cp_fm_cholesky_decompose 22 10.9 1.589 1.611 1.589 1.611 mp_allgather_i34 2055 14.4 0.462 1.531 0.462 1.531 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.505 1.521 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.365 1.456 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.986 1.439 acc_transpose_blocks 16440 15.4 0.070 0.073 1.258 1.280 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.258 1.269 rs_gather_matrices 110 12.3 0.234 0.261 0.981 1.246 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.801000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=627.181818, yerr=9.193062 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 723.865600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.041 65.539 65.540 qs_mol_dyn_low 1 2.0 0.003 0.004 65.246 65.256 qs_forces 11 3.9 0.003 0.005 65.151 65.153 qs_energies 11 4.9 0.003 0.009 61.697 61.702 scf_env_do_scf 11 5.9 0.001 0.002 53.430 53.433 scf_env_do_scf_inner_loop 99 6.5 0.003 0.010 41.761 41.761 velocity_verlet 10 3.0 0.001 0.001 36.969 36.972 dbcsr_multiply_generic 2055 12.4 0.114 0.118 29.335 29.538 qs_scf_new_mos 99 7.5 0.001 0.001 26.555 26.657 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.554 26.656 ot_scf_mini 99 9.5 0.003 0.003 24.942 25.050 multiply_cannon 2055 13.4 0.244 0.264 22.498 23.613 multiply_cannon_loop 2055 14.4 0.883 0.904 21.095 21.602 ot_mini 99 10.5 0.001 0.001 14.116 14.237 multiply_cannon_multrec 24660 15.4 4.238 6.798 12.664 13.909 rebuild_ks_matrix 110 8.3 0.000 0.000 12.323 12.432 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.323 12.431 init_scf_loop 11 6.9 0.002 0.008 11.628 11.629 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.875 10.967 qs_ot_get_derivative 99 11.5 0.001 0.001 9.987 10.096 prepare_preconditioner 11 7.9 0.000 0.000 9.873 9.886 make_preconditioner 11 8.9 0.001 0.003 9.873 9.886 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.089 9.547 dbcsr_mm_accdrv_process 52304 16.0 6.811 8.372 8.278 9.192 sum_up_and_integrate 110 10.3 0.068 0.071 6.586 6.596 integrate_v_rspace 110 11.3 0.003 0.003 6.518 6.531 mp_waitall_1 121746 16.5 4.295 6.236 4.295 6.236 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.193 6.202 calculate_rho_elec 110 8.6 0.078 0.082 6.192 6.201 qs_ot_get_p 110 10.4 0.001 0.001 5.867 6.004 make_m2s 4110 13.4 0.060 0.063 5.268 5.596 init_scf_run 11 5.9 0.000 0.002 5.476 5.477 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.476 5.476 make_images 4110 14.4 0.575 0.695 5.128 5.452 cp_fm_upper_to_full 70 14.2 3.303 4.806 3.303 4.806 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.092 4.107 ot_diis_step 99 11.5 0.011 0.011 4.094 4.094 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.007 4.083 apply_single 110 13.6 0.000 0.000 4.006 4.083 pw_transfer 1331 11.6 0.065 0.075 3.955 3.985 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.849 3.883 dbcsr_complete_redistribute 325 12.2 0.424 0.464 2.701 3.842 density_rs2pw 110 9.6 0.004 0.005 3.131 3.637 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.612 3.612 grid_integrate_task_list 110 12.3 3.259 3.490 3.259 3.490 fft_wrap_pw1pw2_140 451 13.1 0.202 0.215 3.307 3.342 multiply_cannon_sync_h2d 24660 15.4 3.186 3.342 3.186 3.342 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.233 3.283 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.129 3.259 fft3d_ps 1111 14.6 1.097 1.136 3.142 3.168 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.531 3.166 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.057 3.069 cp_fm_diag_elpa_base 48 14.0 2.907 2.966 3.055 3.067 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.004 3.066 calculate_dm_sparse 110 9.5 0.001 0.001 2.927 2.961 wfi_extrapolate 11 7.9 0.001 0.001 2.960 2.960 make_images_data 4110 15.4 0.047 0.051 2.627 2.959 hybrid_alltoall_any 4261 16.3 0.119 0.455 2.277 2.949 rs_pw_transfer 902 11.9 0.010 0.011 2.409 2.931 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.774 2.886 mp_alltoall_i22 605 13.7 1.634 2.796 1.634 2.796 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.756 2.757 cp_fm_cholesky_invert 11 10.9 2.704 2.712 2.704 2.712 grid_collocate_task_list 110 9.6 2.182 2.455 2.182 2.455 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.411 2.442 calculate_first_density_matrix 1 7.0 0.001 0.003 2.411 2.413 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.293 2.295 potential_pw2rs 110 12.3 0.012 0.013 2.234 2.244 jit_kernel_multiply 12 15.7 1.131 2.227 1.131 2.227 mp_alltoall_d11v 2046 13.8 1.744 2.116 1.744 2.116 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.687 1.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.699 1.712 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.711 cp_fm_cholesky_decompose 22 10.9 1.636 1.684 1.636 1.684 mp_waitany 13376 13.8 1.064 1.579 1.064 1.579 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.565 multiply_cannon_metrocomm4 20550 15.4 0.058 0.061 0.838 1.528 acc_transpose_blocks 24660 15.4 0.104 0.106 1.502 1.519 mp_allgather_i34 2055 14.4 0.499 1.457 0.499 1.457 mp_irecv_dv 62702 16.1 0.737 1.449 0.737 1.449 mp_sum_l 6514 12.8 0.887 1.407 0.887 1.407 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.813 1.341 qs_env_update_s_mstruct 11 6.9 0.001 0.004 1.237 1.334 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.540000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.181818, yerr=7.517473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 840.175616E+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 0.033 55.917 55.919 qs_mol_dyn_low 1 2.0 0.003 0.003 55.594 55.602 qs_forces 11 3.9 0.002 0.003 55.524 55.524 qs_energies 11 4.9 0.001 0.001 51.811 51.816 scf_env_do_scf 11 5.9 0.001 0.001 43.570 43.571 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 35.800 35.800 velocity_verlet 10 3.0 0.001 0.001 31.288 31.291 dbcsr_multiply_generic 2055 12.4 0.106 0.108 22.655 22.803 qs_scf_new_mos 99 7.5 0.001 0.001 20.589 20.650 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.588 20.650 ot_scf_mini 99 9.5 0.002 0.002 19.346 19.372 multiply_cannon 2055 13.4 0.244 0.256 17.291 18.632 multiply_cannon_loop 2055 14.4 0.320 0.332 15.936 16.282 rebuild_ks_matrix 110 8.3 0.000 0.000 12.013 12.054 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.016 12.012 12.053 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.668 10.703 ot_mini 99 10.5 0.001 0.001 10.390 10.416 multiply_cannon_multrec 8220 15.4 3.242 4.482 7.480 8.615 init_scf_loop 11 6.9 0.000 0.000 7.722 7.723 mp_waitall_1 103326 16.6 5.920 7.497 5.920 7.497 qs_ot_get_derivative 99 11.5 0.001 0.001 6.579 6.610 sum_up_and_integrate 110 10.3 0.080 0.081 6.596 6.609 integrate_v_rspace 110 11.3 0.003 0.003 6.516 6.529 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.381 6.395 calculate_rho_elec 110 8.6 0.116 0.116 6.380 6.394 prepare_preconditioner 11 7.9 0.000 0.000 6.055 6.058 make_preconditioner 11 8.9 0.000 0.000 6.055 6.058 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.634 5.712 qs_ot_get_p 110 10.4 0.001 0.001 5.077 5.117 init_scf_run 11 5.9 0.000 0.002 5.103 5.104 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.103 5.103 dbcsr_mm_accdrv_process 17442 15.9 2.745 3.809 4.108 5.008 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.042 4.373 make_m2s 4110 13.4 0.038 0.039 4.095 4.338 make_images 4110 14.4 0.638 0.704 3.966 4.207 pw_transfer 1331 11.6 0.066 0.072 4.132 4.141 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.024 4.037 ot_diis_step 99 11.5 0.012 0.012 3.786 3.786 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.702 3.747 apply_single 110 13.6 0.000 0.000 3.702 3.747 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.693 3.697 grid_integrate_task_list 110 12.3 3.343 3.553 3.343 3.553 density_rs2pw 110 9.6 0.004 0.004 3.138 3.511 fft_wrap_pw1pw2_140 451 13.1 0.215 0.219 3.476 3.494 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.386 3.387 fft3d_ps 1111 14.6 1.146 1.168 3.267 3.277 multiply_cannon_sync_h2d 8220 15.4 2.914 3.017 2.914 3.017 cp_fm_cholesky_invert 11 10.9 2.960 2.964 2.960 2.964 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.823 2.831 cp_fm_diag_elpa_base 48 14.0 2.766 2.795 2.821 2.829 wfi_extrapolate 11 7.9 0.001 0.001 2.758 2.758 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.681 2.682 make_images_data 4110 15.4 0.038 0.043 2.290 2.665 rs_pw_transfer 902 11.9 0.010 0.010 2.216 2.615 hybrid_alltoall_any 4261 16.3 0.201 0.864 2.211 2.556 grid_collocate_task_list 110 9.6 2.271 2.536 2.271 2.536 calculate_dm_sparse 110 9.5 0.001 0.001 2.485 2.531 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.491 2.492 calculate_first_density_matrix 1 7.0 0.000 0.000 2.248 2.249 potential_pw2rs 110 12.3 0.015 0.016 2.154 2.162 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.129 2.149 mp_alltoall_d11v 2046 13.8 1.610 2.017 1.610 2.017 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 1.992 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.884 1.900 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.782 1.798 jit_kernel_multiply 10 15.9 1.049 1.768 1.049 1.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.687 cp_fm_cholesky_decompose 22 10.9 1.669 1.684 1.669 1.684 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.512 1.640 dbcsr_complete_redistribute 325 12.2 0.561 0.590 1.471 1.556 mp_allgather_i34 2055 14.4 0.540 1.545 0.540 1.545 mp_waitany 9240 13.8 1.056 1.462 1.056 1.462 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.445 1.459 qs_create_task_list 11 7.9 0.000 0.000 1.223 1.328 generate_qs_task_list 11 8.9 0.379 0.446 1.223 1.328 rs_gather_matrices 110 12.3 0.327 0.371 0.931 1.312 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.477 1.284 mp_irecv_dv 24056 15.7 0.452 1.241 0.452 1.241 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.785 1.182 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.143 1.168 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.738 1.143 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.919000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=788.000000, yerr=12.067989 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 1.364169E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.045 89.885 89.886 qs_mol_dyn_low 1 2.0 0.003 0.003 89.561 89.567 qs_forces 11 3.9 0.003 0.003 89.485 89.487 qs_energies 11 4.9 0.002 0.002 85.245 85.247 scf_env_do_scf 11 5.9 0.001 0.001 75.148 75.149 velocity_verlet 10 3.0 0.001 0.001 57.489 57.495 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 45.779 45.780 init_scf_loop 11 6.9 0.000 0.000 29.293 29.296 dbcsr_multiply_generic 2055 12.4 0.119 0.122 28.837 28.857 prepare_preconditioner 11 7.9 0.000 0.000 27.218 27.226 make_preconditioner 11 8.9 0.000 0.000 27.218 27.226 qs_scf_new_mos 99 7.5 0.001 0.001 27.032 27.080 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.032 27.080 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.243 26.679 ot_scf_mini 99 9.5 0.002 0.002 25.249 25.284 multiply_cannon 2055 13.4 0.350 0.385 21.693 22.691 multiply_cannon_loop 2055 14.4 0.341 0.345 19.857 20.296 cp_fm_upper_to_full 70 14.2 12.992 18.680 12.992 18.680 rebuild_ks_matrix 110 8.3 0.001 0.001 14.472 14.484 qs_ks_build_kohn_sham_matrix 110 9.3 0.017 0.019 14.471 14.483 ot_mini 99 10.5 0.001 0.001 13.778 13.808 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.098 13.109 dbcsr_complete_redistribute 325 12.2 1.017 1.040 7.612 10.992 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.561 9.938 multiply_cannon_multrec 8220 15.4 4.369 4.601 9.559 9.638 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.959 9.295 qs_ot_get_derivative 99 11.5 0.001 0.001 9.172 9.204 mp_alltoall_i22 605 13.7 5.572 8.942 5.572 8.942 mp_waitall_1 84994 16.7 7.754 8.481 7.754 8.481 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.946 7.983 calculate_rho_elec 110 8.6 0.227 0.228 7.945 7.982 sum_up_and_integrate 110 10.3 0.150 0.151 7.531 7.544 integrate_v_rspace 110 11.3 0.004 0.004 7.381 7.394 qs_ot_get_p 110 10.4 0.001 0.001 6.212 6.253 make_m2s 4110 13.4 0.043 0.043 5.313 5.850 init_scf_run 11 5.9 0.000 0.001 5.781 5.781 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.781 5.781 make_images 4110 14.4 0.883 0.931 5.125 5.661 cp_fm_cholesky_invert 11 10.9 5.631 5.638 5.631 5.638 pw_transfer 1331 11.6 0.075 0.076 5.446 5.457 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.949 5.397 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.329 5.340 dbcsr_mm_accdrv_process 11614 15.7 3.274 3.633 5.048 5.272 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.724 5.185 apply_single 110 13.6 0.000 0.000 4.724 5.185 fft_wrap_pw1pw2_140 451 13.1 0.222 0.224 4.597 4.608 ot_diis_step 99 11.5 0.015 0.017 4.581 4.581 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.574 4.580 fft3d_ps 1111 14.6 1.294 1.302 4.523 4.533 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.116 4.117 density_rs2pw 110 9.6 0.004 0.004 3.956 3.971 multiply_cannon_sync_h2d 8220 15.4 3.948 3.953 3.948 3.953 grid_integrate_task_list 110 12.3 3.672 3.729 3.672 3.729 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.695 3.696 hybrid_alltoall_any 4261 16.3 0.256 0.553 2.911 3.600 make_images_data 4110 15.4 0.042 0.045 2.875 3.541 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.476 3.476 cp_fm_diag_elpa_base 48 14.0 2.918 3.134 3.474 3.474 wfi_extrapolate 11 7.9 0.001 0.001 3.424 3.424 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.925 3.351 calculate_dm_sparse 110 9.5 0.001 0.001 3.156 3.177 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.877 2.882 grid_collocate_task_list 110 9.6 2.640 2.658 2.640 2.658 potential_pw2rs 110 12.3 0.021 0.022 2.603 2.609 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.453 2.476 rs_pw_transfer 902 11.9 0.011 0.011 2.371 2.411 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.366 2.376 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.209 2.260 calculate_first_density_matrix 1 7.0 0.000 0.000 2.230 2.230 mp_alltoall_d11v 2046 13.8 2.063 2.167 2.063 2.167 cp_fm_cholesky_decompose 22 10.9 2.134 2.159 2.134 2.159 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.087 2.158 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.981 1.983 qs_create_task_list 11 7.9 0.000 0.000 1.900 1.947 generate_qs_task_list 11 8.9 0.735 0.790 1.900 1.947 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.788 1.803 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.886000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1212.090909, yerr=66.090096 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.484416E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 10979 803. MP_Sync 87 MP_Alltoall 2226 2520958. 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 0.021 0.050 208.662 208.673 qs_mol_dyn_low 1 2.0 0.003 0.003 208.281 208.297 qs_forces 11 3.9 0.004 0.005 208.183 208.186 qs_energies 11 4.9 0.002 0.003 202.556 202.575 scf_env_do_scf 11 5.9 0.001 0.001 185.987 185.991 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 165.125 165.128 velocity_verlet 10 3.0 0.001 0.001 125.128 125.130 qs_scf_new_mos 117 7.6 0.001 0.001 124.227 124.525 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.226 124.524 dbcsr_multiply_generic 2507 12.6 0.175 0.183 123.804 124.393 ot_scf_mini 117 9.6 0.003 0.003 117.586 117.826 multiply_cannon 2507 13.6 0.236 0.246 100.620 102.199 multiply_cannon_loop 2507 14.6 2.053 2.093 98.391 99.785 ot_mini 117 10.6 0.001 0.001 65.400 65.702 multiply_cannon_multrec 60168 15.6 33.176 35.091 41.405 43.461 qs_ot_get_derivative 117 11.6 0.001 0.001 40.873 41.137 rebuild_ks_matrix 128 8.3 0.001 0.001 34.143 34.456 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 34.143 34.455 mp_waitall_1 267128 16.5 28.218 31.680 28.218 31.680 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.688 30.980 qs_ot_get_p 128 10.4 0.001 0.001 30.313 30.559 multiply_cannon_sync_h2d 60168 15.6 27.517 28.757 27.517 28.757 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.137 24.841 apply_single 128 13.6 0.001 0.001 24.137 24.841 ot_diis_step 117 11.6 0.008 0.008 24.271 24.273 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.823 23.882 cp_dbcsr_syevd 83 12.4 0.004 0.005 21.251 21.252 init_scf_loop 11 6.9 0.000 0.000 20.782 20.783 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.572 19.750 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.186 18.226 cp_fm_diag_elpa_base 83 14.4 18.111 18.175 18.182 18.223 multiply_cannon_metrocomm3 60168 15.6 0.112 0.119 15.483 17.835 prepare_preconditioner 11 7.9 0.000 0.000 16.145 16.191 make_preconditioner 11 8.9 0.000 0.000 16.145 16.191 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.350 15.544 sum_up_and_integrate 128 10.3 0.089 0.107 14.650 14.663 integrate_v_rspace 128 11.3 0.004 0.005 14.560 14.579 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.218 14.365 calculate_rho_elec 128 8.7 0.046 0.065 14.217 14.364 make_m2s 5014 13.6 0.104 0.113 13.842 14.254 make_images 5014 14.6 0.401 0.417 13.661 14.083 init_scf_run 11 5.9 0.000 0.005 12.382 12.383 scf_env_initial_rho_setup 11 6.9 0.003 0.004 12.382 12.383 density_rs2pw 128 9.7 0.006 0.007 7.517 10.601 mp_sum_l 7870 13.0 8.073 9.350 8.073 9.350 cp_fm_cholesky_invert 11 10.9 9.252 9.259 9.252 9.259 wfi_extrapolate 11 7.9 0.001 0.001 9.200 9.201 rs_pw_transfer 1046 11.9 0.017 0.019 6.064 9.119 pw_transfer 1547 11.6 0.077 0.100 8.290 8.551 calculate_dm_sparse 128 9.5 0.001 0.001 8.448 8.545 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 8.084 8.349 dbcsr_mm_accdrv_process 124484 16.2 3.154 3.257 7.789 8.267 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.923 8.068 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.851 7.970 multiply_cannon_metrocomm1 60168 15.6 0.087 0.092 6.058 7.919 make_images_data 5014 15.6 0.066 0.072 6.796 7.812 grid_integrate_task_list 128 12.3 7.108 7.540 7.108 7.540 fft_wrap_pw1pw2_140 523 13.2 0.444 0.512 6.973 7.299 hybrid_alltoall_any 5200 16.5 0.293 2.259 5.942 7.190 fft3d_ps 1291 14.7 2.104 2.889 6.870 7.061 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.641 6.649 mp_alltoall_d11v 2415 14.1 4.386 5.905 4.386 5.905 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.785 5.903 mp_waitany 16020 13.9 2.705 5.884 2.705 5.884 grid_collocate_task_list 128 9.7 4.561 5.801 4.561 5.801 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.299 2.118 5.214 potential_pw2rs 128 12.3 0.009 0.011 4.947 4.992 cp_fm_cholesky_decompose 22 10.9 4.667 4.680 4.667 4.680 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.673000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.909091, yerr=7.051171 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 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 828.563456E+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 1463834332048 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 5618984. 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 0.019 0.041 192.614 192.616 qs_mol_dyn_low 1 2.0 0.003 0.003 192.189 192.202 qs_forces 11 3.9 0.004 0.004 192.099 192.102 qs_energies 11 4.9 0.002 0.002 185.224 185.233 scf_env_do_scf 11 5.9 0.001 0.001 168.914 168.924 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 135.503 135.506 velocity_verlet 10 3.0 0.001 0.001 121.430 121.432 dbcsr_multiply_generic 2507 12.6 0.185 0.191 97.167 98.444 qs_scf_new_mos 117 7.6 0.001 0.001 94.915 95.412 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.914 95.411 ot_scf_mini 117 9.6 0.004 0.004 90.102 90.630 multiply_cannon 2507 13.6 0.478 0.533 76.966 81.311 multiply_cannon_loop 2507 14.6 1.251 1.295 73.981 76.739 ot_mini 117 10.6 0.001 0.001 49.845 50.461 mp_waitall_1 214728 16.6 24.738 37.608 24.738 37.608 multiply_cannon_multrec 30084 15.6 21.888 26.115 31.514 36.137 rebuild_ks_matrix 128 8.3 0.001 0.001 33.618 34.258 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.021 33.617 34.258 init_scf_loop 11 6.9 0.000 0.000 33.315 33.316 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.246 30.831 prepare_preconditioner 11 7.9 0.000 0.000 28.876 28.959 make_preconditioner 11 8.9 0.000 0.000 28.876 28.959 multiply_cannon_metrocomm3 30084 15.6 0.092 0.099 15.802 28.487 qs_ot_get_derivative 117 11.6 0.001 0.002 27.889 28.430 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.572 28.134 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.010 23.164 apply_single 128 13.6 0.001 0.001 22.010 23.163 qs_ot_get_p 128 10.4 0.001 0.001 22.097 22.890 multiply_cannon_sync_h2d 30084 15.6 19.199 21.893 19.199 21.893 ot_diis_step 117 11.6 0.014 0.015 21.774 21.776 qs_ot_p2m_diag 83 11.4 0.187 0.215 17.256 17.292 cp_fm_cholesky_invert 11 10.9 16.920 16.932 16.920 16.932 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.102 16.102 make_m2s 5014 13.6 0.089 0.094 14.400 15.659 make_images 5014 14.6 1.157 1.340 14.193 15.454 sum_up_and_integrate 128 10.3 0.116 0.134 15.030 15.060 integrate_v_rspace 128 11.3 0.004 0.004 14.914 14.947 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.366 14.398 calculate_rho_elec 128 8.7 0.088 0.106 14.366 14.397 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.867 12.895 cp_fm_diag_elpa_base 83 14.4 12.611 12.698 12.860 12.891 init_scf_run 11 5.9 0.000 0.002 11.507 11.508 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.506 11.508 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.962 11.400 multiply_cannon_metrocomm4 27577 15.6 0.098 0.114 3.786 10.814 mp_irecv_dv 69486 16.3 3.587 10.420 3.587 10.420 make_images_data 5014 15.6 0.064 0.071 8.773 10.312 density_rs2pw 128 9.7 0.006 0.007 7.722 10.094 dbcsr_mm_accdrv_process 62242 16.2 4.507 5.278 9.084 9.723 hybrid_alltoall_any 5200 16.5 0.343 1.505 7.449 9.507 pw_transfer 1547 11.6 0.087 0.113 9.250 9.322 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.024 9.102 wfi_extrapolate 11 7.9 0.001 0.001 8.424 8.424 rs_pw_transfer 1046 11.9 0.014 0.017 5.892 8.279 fft_wrap_pw1pw2_140 523 13.2 0.473 0.529 7.935 8.020 grid_integrate_task_list 128 12.3 7.173 7.611 7.173 7.611 fft3d_ps 1291 14.7 2.756 2.924 7.390 7.425 cp_fm_cholesky_decompose 22 10.9 7.026 7.106 7.026 7.106 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.279 7.057 calculate_dm_sparse 128 9.5 0.001 0.001 6.478 6.641 mp_sum_l 7870 13.0 4.026 6.336 4.026 6.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.072 6.081 grid_collocate_task_list 128 9.7 4.704 5.877 4.704 5.877 mp_alltoall_d11v 2415 14.1 4.199 5.521 4.199 5.521 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.358 5.428 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.231 5.381 potential_pw2rs 128 12.3 0.014 0.016 5.259 5.281 mp_waitany 11748 13.9 2.485 4.929 2.485 4.929 mp_allgather_i34 2507 14.6 1.555 4.683 1.555 4.683 rs_pw_transfer_RS2PW_140 139 11.5 0.352 0.392 2.087 4.469 dbcsr_complete_redistribute 395 12.7 0.771 0.857 3.247 4.110 mp_sum_d 4461 12.1 2.652 4.030 2.652 4.030 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.616000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.818182, yerr=3.737237 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 942.882816E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11002 1006. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.071 177.436 177.437 qs_mol_dyn_low 1 2.0 0.003 0.005 176.954 176.966 qs_forces 11 3.9 0.004 0.004 176.776 176.784 qs_energies 11 4.9 0.002 0.006 170.129 170.137 scf_env_do_scf 11 5.9 0.001 0.003 154.628 154.629 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 119.401 119.401 velocity_verlet 10 3.0 0.001 0.001 114.207 114.211 dbcsr_multiply_generic 2507 12.6 0.180 0.183 81.474 82.641 qs_scf_new_mos 117 7.6 0.001 0.001 80.734 81.082 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.733 81.081 ot_scf_mini 117 9.6 0.004 0.004 76.599 76.990 multiply_cannon 2507 13.6 0.496 0.517 61.614 65.951 multiply_cannon_loop 2507 14.6 0.854 0.890 58.732 61.430 ot_mini 117 10.6 0.001 0.001 42.549 42.933 init_scf_loop 11 6.9 0.001 0.004 35.127 35.129 mp_waitall_1 170520 16.6 25.422 34.916 25.422 34.916 rebuild_ks_matrix 128 8.3 0.001 0.001 31.089 31.641 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.021 31.088 31.640 prepare_preconditioner 11 7.9 0.000 0.001 31.042 31.093 make_preconditioner 11 8.9 0.001 0.007 31.042 31.093 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.694 30.081 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.001 28.512 multiply_cannon_multrec 20056 15.6 13.400 17.206 22.078 25.809 multiply_cannon_metrocomm3 20056 15.6 0.059 0.065 15.580 24.903 qs_ot_get_derivative 117 11.6 0.001 0.002 22.656 23.049 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.024 21.014 apply_single 128 13.6 0.001 0.001 20.024 21.013 qs_ot_get_p 128 10.4 0.001 0.001 19.430 19.963 ot_diis_step 117 11.6 0.018 0.018 19.789 19.789 multiply_cannon_sync_h2d 20056 15.6 14.240 16.317 14.240 16.317 make_m2s 5014 13.6 0.080 0.085 14.872 15.704 make_images 5014 14.6 1.172 1.267 14.641 15.468 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.224 15.237 sum_up_and_integrate 128 10.3 0.133 0.145 14.881 14.911 integrate_v_rspace 128 11.3 0.004 0.004 14.748 14.776 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.526 14.553 calculate_rho_elec 128 8.7 0.132 0.147 14.525 14.553 cp_fm_cholesky_invert 11 10.9 14.541 14.550 14.541 14.550 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.208 14.210 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.983 11.003 cp_fm_diag_elpa_base 83 14.4 10.573 10.733 10.980 10.999 make_images_data 5014 15.6 0.061 0.069 9.285 10.528 init_scf_run 11 5.9 0.000 0.001 10.490 10.491 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.490 10.490 hybrid_alltoall_any 5200 16.5 0.434 1.996 7.976 9.829 pw_transfer 1547 11.6 0.087 0.107 9.279 9.394 density_rs2pw 128 9.7 0.006 0.006 7.401 9.354 multiply_cannon_metrocomm4 17549 15.6 0.063 0.071 3.486 9.350 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.053 9.173 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.884 9.170 mp_irecv_dv 50230 16.2 3.362 9.095 3.362 9.095 dbcsr_mm_accdrv_process 41502 16.2 4.284 4.950 8.132 8.242 fft_wrap_pw1pw2_140 523 13.2 0.478 0.521 8.006 8.135 grid_integrate_task_list 128 12.3 7.287 7.763 7.287 7.763 wfi_extrapolate 11 7.9 0.001 0.001 7.474 7.474 cp_fm_cholesky_decompose 22 10.9 7.378 7.409 7.378 7.409 fft3d_ps 1291 14.7 2.673 2.890 7.319 7.396 cp_fm_upper_to_full 105 14.8 5.724 7.234 5.724 7.234 rs_pw_transfer 1046 11.9 0.014 0.015 5.250 7.201 dbcsr_complete_redistribute 395 12.7 1.170 1.221 4.631 6.409 calculate_dm_sparse 128 9.5 0.001 0.001 5.729 5.805 grid_collocate_task_list 128 9.7 4.903 5.780 4.903 5.780 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.445 5.449 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.546 5.236 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.433 5.204 mp_alltoall_d11v 2415 14.1 4.381 5.103 4.381 5.103 potential_pw2rs 128 12.3 0.020 0.023 4.942 4.964 mp_sum_l 7870 13.0 3.189 4.727 3.189 4.727 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.524 4.680 mp_allgather_i34 2507 14.6 1.404 4.555 1.404 4.555 mp_waitany 11748 13.9 2.340 4.408 2.340 4.408 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.050 4.084 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.327 4.057 mp_alltoall_i22 716 14.1 1.918 3.863 1.918 3.863 rs_pw_transfer_RS2PW_140 139 11.5 0.330 0.348 1.909 3.852 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.772 3.773 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.599 3.641 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.437000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.181818, yerr=10.070824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.131545E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58354. MP_Allreduce 10977 1091. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.044 189.421 189.423 qs_mol_dyn_low 1 2.0 0.003 0.003 188.999 189.008 qs_forces 11 3.9 0.004 0.004 188.886 188.894 qs_energies 11 4.9 0.003 0.007 181.662 181.674 scf_env_do_scf 11 5.9 0.001 0.002 165.027 165.034 velocity_verlet 10 3.0 0.001 0.001 125.101 125.104 scf_env_do_scf_inner_loop 117 6.6 0.004 0.010 118.638 118.639 qs_scf_new_mos 117 7.6 0.001 0.001 80.906 81.221 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.905 81.220 dbcsr_multiply_generic 2507 12.6 0.187 0.192 78.770 79.425 ot_scf_mini 117 9.6 0.003 0.004 76.419 76.686 multiply_cannon 2507 13.6 0.556 0.596 54.414 56.977 multiply_cannon_loop 2507 14.6 1.182 1.208 50.798 52.514 init_scf_loop 11 6.9 0.001 0.007 46.265 46.267 ot_mini 117 10.6 0.001 0.001 42.127 42.394 prepare_preconditioner 11 7.9 0.000 0.000 42.136 42.156 make_preconditioner 11 8.9 0.000 0.003 42.136 42.156 make_full_inverse_cholesky 11 9.9 0.000 0.001 35.895 40.816 multiply_cannon_multrec 30084 15.6 14.147 19.325 26.052 30.948 rebuild_ks_matrix 128 8.3 0.001 0.001 30.039 30.320 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.021 30.038 30.320 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.064 27.306 mp_waitall_1 147882 16.7 16.955 26.717 16.955 26.717 qs_ot_get_derivative 117 11.6 0.001 0.002 22.517 22.788 make_m2s 5014 13.6 0.096 0.101 20.019 21.026 qs_ot_get_p 128 10.4 0.001 0.001 20.610 20.929 make_images 5014 14.6 1.939 2.228 19.713 20.720 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.007 19.497 apply_single 128 13.6 0.001 0.001 19.006 19.497 ot_diis_step 117 11.6 0.017 0.019 19.486 19.488 cp_fm_upper_to_full 105 14.8 11.339 16.670 11.339 16.670 qs_ot_p2m_diag 83 11.4 0.342 0.390 16.485 16.537 cp_fm_cholesky_invert 11 10.9 16.199 16.207 16.199 16.207 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.196 15.197 sum_up_and_integrate 128 10.3 0.140 0.152 14.899 14.928 multiply_cannon_metrocomm3 30084 15.6 0.046 0.049 6.335 14.920 integrate_v_rspace 128 11.3 0.004 0.004 14.759 14.791 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.705 14.743 calculate_rho_elec 128 8.7 0.175 0.190 14.705 14.742 multiply_cannon_sync_h2d 30084 15.6 11.734 12.932 11.734 12.932 dbcsr_complete_redistribute 395 12.7 1.504 1.623 8.817 12.564 make_images_data 5014 15.6 0.065 0.069 10.719 12.354 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.012 12.022 cp_fm_diag_elpa_base 83 14.4 11.043 11.370 12.004 12.015 dbcsr_mm_accdrv_process 62264 16.2 7.302 8.327 11.481 11.967 hybrid_alltoall_any 5200 16.5 0.524 2.205 9.735 11.393 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.432 11.194 init_scf_run 11 5.9 0.000 0.001 10.722 10.723 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.721 10.723 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.219 9.857 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.341 9.534 pw_transfer 1547 11.6 0.089 0.107 9.482 9.522 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.254 9.300 mp_alltoall_i22 716 14.1 5.487 9.198 5.487 9.198 density_rs2pw 128 9.7 0.006 0.006 7.167 8.413 fft_wrap_pw1pw2_140 523 13.2 0.482 0.492 8.180 8.251 grid_integrate_task_list 128 12.3 7.536 7.976 7.536 7.976 cp_fm_cholesky_decompose 22 10.9 7.617 7.714 7.617 7.714 wfi_extrapolate 11 7.9 0.001 0.001 7.656 7.656 fft3d_ps 1291 14.7 2.769 2.829 7.478 7.522 multiply_cannon_metrocomm4 25070 15.6 0.077 0.087 2.784 7.211 mp_irecv_dv 76098 16.2 2.636 6.944 2.636 6.944 calculate_dm_sparse 128 9.5 0.001 0.001 6.141 6.207 rs_pw_transfer 1046 11.9 0.013 0.014 4.768 6.045 grid_collocate_task_list 128 9.7 5.078 5.754 5.078 5.754 mp_alltoall_d11v 2415 14.1 4.738 5.645 4.738 5.645 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.408 5.452 potential_pw2rs 128 12.3 0.022 0.023 4.720 4.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.487 4.488 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.339 4.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.345 4.418 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.177 4.244 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.423000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1068.454545, yerr=18.724625 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/19/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 5.820059E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.510691E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108613552 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 58975. MP_Allreduce 10870 1179. MP_Sync 86 MP_Alltoall 1700 18828186. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.035 177.502 177.504 qs_mol_dyn_low 1 2.0 0.003 0.003 177.092 177.105 qs_forces 11 3.9 0.004 0.004 176.871 176.875 qs_energies 11 4.9 0.002 0.002 169.213 169.220 scf_env_do_scf 11 5.9 0.001 0.001 151.873 151.882 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.475 115.475 velocity_verlet 10 3.0 0.001 0.001 115.187 115.198 qs_scf_new_mos 116 7.6 0.001 0.001 76.645 76.747 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.644 76.746 dbcsr_multiply_generic 2485 12.5 0.179 0.185 73.824 74.311 ot_scf_mini 116 9.6 0.003 0.004 72.274 72.326 multiply_cannon 2485 13.5 0.575 0.613 54.460 58.425 multiply_cannon_loop 2485 14.5 0.440 0.450 49.710 50.649 ot_mini 116 10.6 0.001 0.001 39.548 39.610 init_scf_loop 11 6.9 0.000 0.000 36.247 36.248 mp_waitall_1 124680 16.7 25.626 32.962 25.626 32.962 prepare_preconditioner 11 7.9 0.000 0.000 32.260 32.289 make_preconditioner 11 8.9 0.000 0.000 32.260 32.289 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.047 30.320 rebuild_ks_matrix 127 8.3 0.001 0.001 30.004 30.074 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.021 30.003 30.073 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.226 27.296 multiply_cannon_multrec 9940 15.5 10.378 14.368 17.763 20.558 qs_ot_get_p 127 10.4 0.001 0.001 19.899 19.994 qs_ot_get_derivative 116 11.6 0.001 0.002 19.754 19.802 ot_diis_step 116 11.6 0.019 0.020 19.720 19.720 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.330 19.607 apply_single 127 13.6 0.001 0.001 19.330 19.606 multiply_cannon_metrocomm3 9940 15.5 0.022 0.023 12.551 19.223 cp_fm_cholesky_invert 11 10.9 18.436 18.442 18.436 18.442 make_m2s 4970 13.5 0.065 0.070 15.699 17.929 make_images 4970 14.5 2.257 2.811 15.399 17.622 qs_ot_p2m_diag 82 11.4 0.489 0.495 16.044 16.057 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.556 15.586 calculate_rho_elec 127 8.7 0.257 0.267 15.555 15.585 sum_up_and_integrate 127 10.3 0.180 0.191 15.202 15.245 integrate_v_rspace 127 11.3 0.004 0.004 15.021 15.073 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.874 14.876 make_images_data 4970 15.5 0.052 0.059 9.454 12.054 multiply_cannon_sync_h2d 9940 15.5 11.512 11.992 11.512 11.992 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.752 11.763 cp_fm_diag_elpa_base 82 14.4 11.509 11.593 11.747 11.758 hybrid_alltoall_any 5155 16.4 0.809 3.556 9.282 11.515 init_scf_run 11 5.9 0.000 0.001 10.517 10.517 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.517 10.517 pw_transfer 1535 11.6 0.085 0.093 10.003 10.044 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.781 9.830 fft_wrap_pw1pw2_140 519 13.2 0.492 0.512 8.553 8.606 grid_integrate_task_list 127 12.3 7.680 8.237 7.680 8.237 cp_fm_cholesky_decompose 22 10.9 8.079 8.171 8.079 8.171 density_rs2pw 127 9.7 0.005 0.006 7.175 8.042 fft3d_ps 1281 14.7 2.694 2.772 7.955 7.980 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.925 7.965 dbcsr_mm_accdrv_process 20590 16.1 2.529 3.390 7.015 7.653 wfi_extrapolate 11 7.9 0.001 0.001 7.478 7.478 mp_allgather_i34 2485 14.5 2.965 6.903 2.965 6.903 multiply_cannon_metrocomm1 9940 15.5 0.028 0.028 4.295 6.867 mp_alltoall_d11v 2401 14.1 5.204 6.340 5.204 6.340 calculate_dm_sparse 127 9.5 0.001 0.001 6.130 6.191 grid_collocate_task_list 127 9.7 5.352 6.034 5.352 6.034 dbcsr_complete_redistribute 393 12.7 2.119 2.212 5.357 5.704 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.343 5.344 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.138 5.153 rs_pw_transfer 1038 11.9 0.012 0.013 4.264 5.142 potential_pw2rs 127 12.3 0.026 0.028 4.695 4.712 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.064 4.096 multiply_cannon_metrocomm4 7455 15.5 0.025 0.027 1.838 3.944 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.563 3.912 mp_irecv_dv 28618 15.9 1.801 3.877 1.801 3.877 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.504 3.819 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.733 3.770 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.678 3.683 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.594 3.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.504000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1406.363636, yerr=43.220939 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 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 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963540389888 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 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 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019185291264 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019185291264 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.815908E+12 0.0% 0.0% 100.0% flops max/rank 11.608822E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705793568 0.0% 0.0% 100.0% number of processed stacks 1951120 0.0% 0.0% 100.0% average stack size 0.0 0.0 3436.9 marketing flops 143.527070E+12 ------------------------------------------------------------------------------- # multiplications 2494 max memory usage/rank 3.021652E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99760 MPI messages size (bytes): total size 1.127724E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.304370E+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 45128 35047604224 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108641296 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3956 59805. MP_Allreduce 10887 1517. MP_Sync 87 MP_Alltoall 1700 36954490. 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 0.052 0.119 300.686 300.715 qs_mol_dyn_low 1 2.0 0.003 0.003 300.078 300.085 qs_forces 11 3.9 0.004 0.004 299.974 299.977 qs_energies 11 4.9 0.002 0.002 290.443 290.455 scf_env_do_scf 11 5.9 0.001 0.001 267.736 267.747 velocity_verlet 10 3.0 0.001 0.002 216.024 216.032 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 141.867 141.868 init_scf_loop 11 6.9 0.000 0.000 125.607 125.610 prepare_preconditioner 11 7.9 0.000 0.000 120.452 120.475 make_preconditioner 11 8.9 0.000 0.000 120.452 120.475 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.394 117.627 qs_scf_new_mos 116 7.6 0.001 0.001 90.791 90.877 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.790 90.876 ot_scf_mini 116 9.6 0.003 0.004 86.080 86.159 dbcsr_multiply_generic 2494 12.5 0.211 0.218 82.966 83.441 cp_fm_upper_to_full 105 14.8 53.575 76.642 53.575 76.642 multiply_cannon 2494 13.5 0.696 0.743 58.558 58.953 multiply_cannon_loop 2494 14.5 0.468 0.480 55.042 56.246 ot_mini 116 10.6 0.001 0.001 44.015 44.097 dbcsr_complete_redistribute 395 12.7 3.963 4.003 29.711 42.623 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.321 39.204 rebuild_ks_matrix 127 8.3 0.001 0.001 38.644 38.669 qs_ks_build_kohn_sham_matrix 127 9.3 0.048 0.048 38.644 38.669 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.013 36.735 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.542 35.568 mp_alltoall_i22 714 14.1 21.832 34.916 21.832 34.916 cp_fm_cholesky_invert 11 10.9 33.665 33.671 33.665 33.671 mp_waitall_1 103128 16.8 27.909 31.519 27.909 31.519 qs_ot_get_p 127 10.4 0.001 0.001 26.640 26.712 qs_ot_get_derivative 116 11.6 0.002 0.002 24.134 24.217 qs_ot_p2m_diag 83 11.4 0.878 0.883 22.576 22.602 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.863 20.864 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.768 20.793 calculate_rho_elec 127 8.7 0.479 0.480 20.767 20.793 make_m2s 4988 13.5 0.076 0.078 19.746 20.554 make_images 4988 14.5 3.750 3.920 19.272 20.084 sum_up_and_integrate 127 10.3 0.320 0.325 19.812 19.876 ot_diis_step 116 11.6 0.022 0.022 19.840 19.841 multiply_cannon_metrocomm3 9976 15.5 0.023 0.024 18.629 19.675 integrate_v_rspace 127 11.3 0.004 0.004 19.491 19.557 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.070 19.168 apply_single 127 13.6 0.001 0.001 19.069 19.167 multiply_cannon_multrec 9976 15.5 10.547 12.422 18.255 18.347 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.623 17.624 cp_fm_diag_elpa_base 83 14.4 13.184 14.848 17.618 17.618 multiply_cannon_sync_h2d 9976 15.5 15.538 15.550 15.538 15.550 init_scf_run 11 5.9 0.000 0.001 12.607 12.607 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.606 12.607 hybrid_alltoall_any 5174 16.4 1.293 3.023 10.744 12.512 pw_transfer 1535 11.6 0.092 0.092 12.361 12.367 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.127 12.132 make_images_data 4988 15.5 0.060 0.065 10.505 12.078 fft_wrap_pw1pw2_140 519 13.2 0.539 0.543 10.755 10.767 fft3d_ps 1281 14.7 2.728 2.739 10.174 10.183 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.401 9.467 dbcsr_mm_accdrv_process 20626 16.0 3.789 5.687 7.471 9.348 wfi_extrapolate 11 7.9 0.001 0.001 9.233 9.233 mp_alltoall_d11v 2407 14.1 8.219 9.123 8.219 9.123 cp_fm_cholesky_decompose 22 10.9 8.985 8.994 8.985 8.994 grid_integrate_task_list 127 12.3 8.512 8.705 8.512 8.705 density_rs2pw 127 9.7 0.005 0.005 8.415 8.572 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.100 8.101 calculate_dm_sparse 127 9.5 0.001 0.001 6.662 6.724 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.586 6.656 grid_collocate_task_list 127 9.7 6.313 6.349 6.313 6.349 rs_scatter_matrices 138 9.7 3.684 4.547 6.016 6.275 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.071 6.125 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.715000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2735.363636, yerr=160.937748 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 1.262072E+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 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.048 84.993 84.994 qs_energies 1 2.0 0.000 0.000 84.512 84.526 ls_scf 1 3.0 0.000 0.000 83.599 83.612 dbcsr_multiply_generic 111 6.7 0.014 0.016 72.571 72.756 multiply_cannon 111 7.7 0.017 0.020 55.849 57.100 multiply_cannon_loop 111 8.7 0.209 0.223 52.419 53.846 ls_scf_main 1 4.0 0.000 0.000 52.360 52.371 density_matrix_trs4 2 5.0 0.002 0.003 46.837 46.910 ls_scf_init_scf 1 4.0 0.000 0.000 28.221 28.239 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.053 27.116 mp_waitall_1 11031 10.9 22.395 25.859 22.395 25.859 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.944 24.966 multiply_cannon_multrec 2664 9.7 8.166 8.949 15.610 17.329 multiply_cannon_sync_h2d 2664 9.7 13.573 15.619 13.573 15.619 make_m2s 222 7.7 0.009 0.011 13.056 13.598 make_images 222 8.7 0.099 0.109 13.033 13.577 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.654 11.845 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.443 8.929 make_images_data 222 9.7 0.004 0.005 7.624 8.118 dbcsr_mm_accdrv_process 4760 10.4 0.518 0.611 7.064 8.029 hybrid_alltoall_any 227 10.6 0.214 1.823 6.496 7.711 dbcsr_mm_accdrv_process_sort 4760 11.4 6.345 7.260 6.345 7.260 calculate_norms 4752 9.8 5.506 6.150 5.506 6.150 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.041 5.128 mp_sum_l 807 5.4 3.131 4.574 3.131 4.574 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.052 3.729 mp_irecv_dv 6231 10.9 2.034 3.703 2.034 3.703 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.376 3.515 arnoldi_extremal 4 6.8 0.000 0.000 3.266 3.293 arnoldi_normal_ev 4 7.8 0.001 0.003 3.266 3.293 make_images_sizes 222 9.7 0.000 0.000 0.682 3.286 mp_alltoall_i44 222 10.7 0.682 3.286 0.682 3.286 build_subspace 16 8.4 0.009 0.012 3.169 3.171 ls_scf_post 1 4.0 0.000 0.000 3.017 3.031 ls_scf_store_result 1 5.0 0.000 0.000 2.836 2.880 dbcsr_special_finalize 555 9.7 0.005 0.006 2.394 2.791 dbcsr_merge_single_wm 555 10.7 0.463 0.616 2.386 2.783 make_images_pack 222 9.7 2.208 2.618 2.210 2.620 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.355 2.619 dbcsr_sort_data 658 11.4 2.180 2.487 2.180 2.487 dbcsr_matrix_vector_mult_local 304 10.0 2.071 2.457 2.073 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.273 2.330 buffer_matrices_ensure_size 222 8.7 1.753 2.092 1.753 2.092 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.834 1.852 rebuild_ks_matrix 3 7.3 0.000 0.000 1.824 1.842 qs_ks_build_kohn_sham_matrix 3 8.3 0.017 0.043 1.824 1.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.994000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 2.098172E+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 0.030 0.041 90.874 90.875 qs_energies 1 2.0 0.000 0.000 90.405 90.409 ls_scf 1 3.0 0.000 0.000 89.090 89.094 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.031 75.329 multiply_cannon 111 7.7 0.027 0.038 53.369 56.604 ls_scf_main 1 4.0 0.000 0.000 54.668 54.673 multiply_cannon_loop 111 8.7 0.116 0.123 50.110 53.257 density_matrix_trs4 2 5.0 0.002 0.003 48.923 49.103 ls_scf_init_scf 1 4.0 0.000 0.000 30.905 30.906 mp_waitall_1 9105 10.9 21.063 30.149 21.063 30.149 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.693 29.808 multiply_cannon_multrec 1332 9.7 13.099 16.823 22.446 27.363 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.256 27.270 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.817 21.000 make_m2s 222 7.7 0.006 0.008 15.174 15.803 make_images 222 8.7 1.579 1.953 15.144 15.774 dbcsr_mm_accdrv_process 4041 10.4 0.271 0.457 8.949 10.608 dbcsr_mm_accdrv_process_sort 4041 11.4 8.543 10.150 8.543 10.150 make_images_data 222 9.7 0.004 0.004 8.624 9.609 hybrid_alltoall_any 227 10.6 0.522 2.475 8.046 8.981 mp_sum_l 807 5.4 5.187 8.089 5.187 8.089 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.245 7.721 mp_irecv_dv 3311 11.0 3.225 7.666 3.225 7.666 calculate_norms 2376 9.8 5.998 6.864 5.998 6.864 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.971 6.338 multiply_cannon_sync_h2d 1332 9.7 4.783 6.290 4.783 6.290 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.036 5.241 arnoldi_extremal 4 6.8 0.000 0.000 4.725 4.745 arnoldi_normal_ev 4 7.8 0.001 0.005 4.725 4.745 build_subspace 16 8.4 0.014 0.021 4.457 4.465 ls_scf_post 1 4.0 0.000 0.000 3.517 3.521 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.152 3.387 ls_scf_store_result 1 5.0 0.000 0.000 3.230 3.343 dbcsr_matrix_vector_mult_local 304 10.0 2.738 3.221 2.741 3.223 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.625 2.735 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.253 2.593 make_images_pack 222 9.7 2.022 2.442 2.024 2.444 mp_allgather_i34 111 8.7 0.967 2.294 0.967 2.294 dbcsr_sort_data 436 11.2 1.773 2.030 1.773 2.030 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.889 1.891 rebuild_ks_matrix 3 7.3 0.000 0.000 1.876 1.878 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.004 1.876 1.878 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.875000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 2.704884E+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 0.038 0.053 93.678 93.679 qs_energies 1 2.0 0.000 0.000 93.095 93.099 ls_scf 1 3.0 0.000 0.000 91.696 91.702 dbcsr_multiply_generic 111 6.7 0.015 0.017 76.277 76.550 ls_scf_main 1 4.0 0.000 0.000 57.478 57.483 multiply_cannon 111 7.7 0.042 0.078 52.624 57.090 multiply_cannon_loop 111 8.7 0.100 0.106 49.079 52.369 density_matrix_trs4 2 5.0 0.002 0.003 51.512 51.672 mp_waitall_1 7281 11.0 23.743 32.573 23.743 32.573 ls_scf_init_scf 1 4.0 0.000 0.000 30.683 30.685 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.447 29.514 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.042 27.052 multiply_cannon_multrec 888 9.7 12.569 15.254 21.246 24.489 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.963 21.355 make_m2s 222 7.7 0.006 0.007 17.180 18.354 make_images 222 8.7 1.968 2.271 17.142 18.314 make_images_data 222 9.7 0.003 0.004 9.896 10.832 hybrid_alltoall_any 227 10.6 0.619 2.848 9.556 10.734 dbcsr_mm_accdrv_process 3754 10.4 0.261 0.416 8.189 9.429 dbcsr_mm_accdrv_process_sort 3754 11.4 7.817 9.013 7.817 9.013 mp_sum_l 807 5.4 4.916 8.472 4.916 8.472 multiply_cannon_sync_h2d 888 9.7 6.047 7.309 6.047 7.309 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.441 6.985 mp_irecv_dv 2335 11.1 2.426 6.935 2.426 6.935 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.792 6.732 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.506 6.505 arnoldi_extremal 4 6.8 0.000 0.000 5.135 5.150 arnoldi_normal_ev 4 7.8 0.001 0.005 5.135 5.150 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.888 5.063 build_subspace 16 8.4 0.014 0.020 4.828 4.834 calculate_norms 1584 9.8 4.268 4.656 4.268 4.656 mp_allgather_i34 111 8.7 1.381 3.834 1.381 3.834 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.454 3.793 dbcsr_matrix_vector_mult_local 304 10.0 3.015 3.587 3.017 3.589 ls_scf_post 1 4.0 0.000 0.000 3.535 3.541 ls_scf_store_result 1 5.0 0.000 0.000 3.274 3.364 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.870 2.972 dbcsr_sort_data 325 11.1 1.917 2.193 1.917 2.193 make_images_pack 222 9.7 1.810 2.136 1.813 2.139 make_images_sizes 222 9.7 0.000 0.000 0.933 2.053 mp_alltoall_i44 222 10.7 0.932 2.052 0.932 2.052 dbcsr_finalize 304 7.8 0.026 0.031 1.610 1.957 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.932 1.934 rebuild_ks_matrix 3 7.3 0.000 0.000 1.914 1.916 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.914 1.916 dbcsr_data_release 9322 10.9 1.317 1.914 1.317 1.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.679000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2246.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 3.320758E+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 0.074 0.093 97.729 97.729 qs_energies 1 2.0 0.000 0.000 97.066 97.074 ls_scf 1 3.0 0.000 0.000 95.421 95.428 dbcsr_multiply_generic 111 6.7 0.016 0.020 79.023 79.306 ls_scf_main 1 4.0 0.000 0.000 59.317 59.319 multiply_cannon 111 7.7 0.043 0.104 51.992 56.404 density_matrix_trs4 2 5.0 0.002 0.003 53.152 53.270 multiply_cannon_loop 111 8.7 0.115 0.125 46.941 50.461 ls_scf_init_scf 1 4.0 0.000 0.000 32.849 32.851 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.629 31.685 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.168 29.182 mp_waitall_1 6369 11.0 23.005 28.824 23.005 28.824 multiply_cannon_multrec 1332 9.7 14.238 17.347 22.207 25.364 make_m2s 222 7.7 0.006 0.008 21.179 22.613 make_images 222 8.7 3.141 3.608 21.128 22.565 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.276 17.403 make_images_data 222 9.7 0.004 0.004 11.859 13.425 hybrid_alltoall_any 227 10.6 0.797 3.785 11.201 12.975 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.385 7.613 9.184 dbcsr_mm_accdrv_process_sort 3641 11.4 7.239 8.762 7.239 8.762 mp_sum_l 807 5.4 4.277 8.383 4.277 8.383 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.310 6.694 multiply_cannon_sync_h2d 1332 9.7 5.543 6.081 5.543 6.081 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.097 6.074 mp_irecv_dv 3229 10.9 2.074 5.992 2.074 5.992 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.700 5.688 arnoldi_extremal 4 6.8 0.000 0.000 5.324 5.337 arnoldi_normal_ev 4 7.8 0.001 0.005 5.324 5.337 build_subspace 16 8.4 0.014 0.021 4.986 4.993 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.549 4.723 calculate_norms 2376 9.8 4.181 4.542 4.181 4.542 mp_allgather_i34 111 8.7 2.175 4.458 2.175 4.458 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.585 3.892 dbcsr_matrix_vector_mult_local 304 10.0 3.182 3.684 3.184 3.685 dbcsr_sort_data 658 11.4 3.070 3.435 3.070 3.435 ls_scf_post 1 4.0 0.000 0.000 3.255 3.262 dbcsr_special_finalize 555 9.7 0.006 0.007 2.820 3.239 dbcsr_merge_single_wm 555 10.7 0.536 0.664 2.811 3.230 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.062 3.112 ls_scf_store_result 1 5.0 0.000 0.000 2.981 3.058 dbcsr_data_release 10477 10.7 1.576 2.402 1.576 2.402 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.983 1.985 dbcsr_finalize 304 7.8 0.049 0.061 1.800 1.981 rebuild_ks_matrix 3 7.3 0.000 0.000 1.960 1.961 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.959 1.961 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.729000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2681.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 4.637090E+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 0.057 0.072 100.191 100.192 qs_energies 1 2.0 0.000 0.000 99.310 99.315 ls_scf 1 3.0 0.000 0.000 97.365 97.376 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.520 78.817 ls_scf_main 1 4.0 0.000 0.000 62.652 62.654 multiply_cannon 111 7.7 0.082 0.153 55.689 60.477 density_matrix_trs4 2 5.0 0.002 0.003 55.300 55.379 multiply_cannon_loop 111 8.7 0.070 0.087 51.231 53.576 mp_waitall_1 5436 11.0 26.985 32.002 26.985 32.002 ls_scf_init_scf 1 4.0 0.000 0.000 31.063 31.068 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.697 29.732 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.493 27.502 multiply_cannon_multrec 444 9.7 14.138 16.102 21.286 24.007 make_m2s 222 7.7 0.004 0.005 17.821 20.271 make_images 222 8.7 3.723 4.419 17.759 20.212 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.558 16.698 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.042 14.758 make_images_data 222 9.7 0.003 0.004 10.185 12.463 hybrid_alltoall_any 227 10.6 0.788 3.759 9.957 12.268 multiply_cannon_sync_h2d 444 9.7 6.540 8.052 6.540 8.052 dbcsr_mm_accdrv_process 3003 10.4 0.179 0.357 6.860 7.987 dbcsr_mm_accdrv_process_sort 3003 11.4 6.541 7.642 6.541 7.642 mp_allgather_i34 111 8.7 2.690 7.031 2.690 7.031 arnoldi_extremal 4 6.8 0.000 0.000 5.847 5.855 arnoldi_normal_ev 4 7.8 0.002 0.005 5.846 5.855 build_subspace 16 8.4 0.015 0.020 5.447 5.456 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.656 4.807 mp_sum_l 807 5.4 3.056 4.636 3.056 4.636 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.181 4.378 dbcsr_matrix_vector_mult_local 304 10.0 3.682 4.156 3.684 4.159 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.725 3.826 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.575 3.764 mp_irecv_dv 1241 11.2 1.555 3.718 1.555 3.718 calculate_norms 792 9.8 3.562 3.701 3.562 3.701 ls_scf_post 1 4.0 0.000 0.000 3.650 3.655 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.147 3.576 make_images_sizes 222 9.7 0.000 0.000 0.982 3.525 mp_alltoall_i44 222 10.7 0.982 3.525 0.982 3.525 ls_scf_store_result 1 5.0 0.000 0.000 3.423 3.476 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.264 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.237 2.239 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 0.002 2.205 2.207 dbcsr_merge_all 275 8.9 0.473 0.526 2.048 2.100 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.192000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3688.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4e8b7c4a5ed53c7d43bc840588464933da05e6c1_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 8.716464E+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 0.133 0.139 108.865 108.865 qs_energies 1 2.0 0.000 0.000 107.403 107.417 ls_scf 1 3.0 0.000 0.000 104.475 104.488 dbcsr_multiply_generic 111 6.7 0.023 0.025 77.783 77.891 ls_scf_main 1 4.0 0.000 0.000 66.543 66.545 density_matrix_trs4 2 5.0 0.002 0.003 57.157 57.205 multiply_cannon 111 7.7 0.122 0.221 50.258 52.325 multiply_cannon_loop 111 8.7 0.068 0.070 46.762 47.654 ls_scf_init_scf 1 4.0 0.000 0.000 34.232 34.233 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.567 32.578 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.740 29.751 mp_waitall_1 4527 11.1 22.536 26.112 22.536 26.112 make_m2s 222 7.7 0.005 0.005 23.934 24.956 make_images 222 8.7 4.592 4.955 23.828 24.849 multiply_cannon_multrec 444 9.7 17.863 18.645 22.535 23.226 hybrid_alltoall_any 227 10.6 1.661 3.629 12.932 15.639 make_images_data 222 9.7 0.003 0.003 13.167 15.611 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.790 11.213 multiply_cannon_sync_h2d 444 9.7 8.823 8.869 8.823 8.869 arnoldi_extremal 4 6.8 0.000 0.000 7.428 7.442 arnoldi_normal_ev 4 7.8 0.003 0.009 7.428 7.442 build_subspace 16 8.4 0.026 0.036 6.872 6.884 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.468 5.637 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.325 5.417 dbcsr_matrix_vector_mult_local 304 10.0 5.007 5.323 5.010 5.325 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.041 5.290 dbcsr_mm_accdrv_process 1814 10.4 0.254 0.320 4.505 4.629 dbcsr_mm_accdrv_process_sort 1814 11.4 4.205 4.336 4.205 4.336 ls_scf_post 1 4.0 0.000 0.000 3.700 3.713 mp_allgather_i34 111 8.7 1.150 3.601 1.150 3.601 make_images_sizes 222 9.7 0.000 0.000 1.427 3.523 mp_alltoall_i44 222 10.7 1.427 3.523 1.427 3.523 ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.430 calculate_norms 792 9.8 3.264 3.322 3.264 3.322 dbcsr_finalize 304 7.8 0.082 0.089 3.092 3.163 dbcsr_merge_all 275 8.9 0.892 0.916 2.876 2.943 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.897 2.897 dbcsr_complete_redistribute 5 7.6 1.433 1.469 2.772 2.888 dbcsr_data_release 12724 10.6 2.330 2.850 2.330 2.850 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.623 2.625 rebuild_ks_matrix 3 7.3 0.000 0.000 2.557 2.558 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 2.557 2.558 matrix_ls_to_qs 2 6.0 0.000 0.000 2.429 2.551 dbcsr_sort_data 325 11.1 2.446 2.499 2.446 2.499 dbcsr_new_transposed 4 7.5 0.243 0.250 2.270 2.284 dbcsr_frobenius_norm 74 6.6 2.053 2.131 2.189 2.229 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.202 dbcsr_add_anytype 103 7.2 0.860 0.891 2.133 2.202 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.865000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6814.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 4e8b7c4a5ed53c7d43bc840588464933da05e6c1 Summary: empty Status: OK