=== 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: ee6c3aafa848d020ce4c9611ccfd86bd864aedfa ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/01 job id: 41939716 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/02 job id: 41939717 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/03 job id: 41939718 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/04 job id: 41939719 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/05 job id: 41939720 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/06 job id: 41939721 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/07 job id: 41939722 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/08 job id: 41939723 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/09 job id: 41939724 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/10 job id: 41939725 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/11 job id: 41939726 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/12 job id: 41939727 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/13 job id: 41939728 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/14 job id: 41939729 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/15 job id: 41939730 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/16 job id: 41939731 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/17 job id: 41939732 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/18 job id: 41939734 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/19 job id: 41939736 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/20 job id: 41939739 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/21 job id: 41939742 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/22 job id: 41939743 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/23 job id: 41939744 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/24 job id: 41939745 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/25 job id: 41939746 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/26 job id: 41939747 --- 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/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.036 133.537 133.538 farming_run 1 2.0 133.086 133.090 133.511 133.515 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.464513E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.024 116.286 116.287 qs_energies 1 2.0 0.000 0.000 115.995 115.997 mp2_main 1 3.0 0.000 0.000 114.172 114.174 mp2_gpw_main 1 4.0 0.019 0.021 113.374 113.375 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 94.423 94.825 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.484 55.888 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.171 41.779 47.110 get_2c_integrals 1 6.0 0.002 0.035 37.365 38.764 integrate_v_rspace 273 8.0 0.438 0.454 25.151 30.303 pw_transfer 6555 10.6 0.376 0.391 27.403 27.931 grid_integrate_task_list 273 9.0 20.960 26.602 20.960 26.602 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.062 26.493 fft_wrap_pw1pw2_100 2178 12.4 1.191 1.438 23.626 24.059 compute_2c_integrals 1 7.0 0.002 0.003 19.702 19.702 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.911 19.432 mp2_eri_2c_integrate_gpw 1 9.0 2.370 2.424 18.907 19.428 rpa_ri_compute_en 1 5.0 0.022 0.025 18.843 19.098 cp_fm_cholesky_decompose 12 8.2 17.599 18.963 17.599 18.963 cholesky_decomp 1 7.0 0.000 0.000 16.504 17.864 fft3d_s 5443 13.4 16.178 16.636 16.199 16.657 ao_to_mo_and_store_B_mult_1 272 7.0 10.872 15.584 10.872 15.584 calculate_wavefunction 272 8.0 5.404 5.563 12.537 13.139 rpa_num_int 1 6.0 0.000 0.000 10.562 10.572 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.518 10.519 calc_mat_Q 8 8.0 0.000 0.000 9.370 9.461 contract_S_to_Q 8 9.0 0.000 0.000 8.789 8.878 calc_potential_gpw 544 9.5 0.006 0.007 8.302 8.740 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.249 8.601 parallel_gemm_fm 14 9.1 0.000 0.000 8.367 8.454 parallel_gemm_fm_cosma 14 10.1 8.367 8.454 8.367 8.454 potential_pw2rs 545 10.0 0.107 0.109 7.684 8.321 create_integ_mat 1 6.0 0.014 0.027 7.757 7.766 collocate_single_gaussian 272 10.0 0.041 0.044 7.471 7.738 array2fm 1 7.0 0.000 0.000 6.786 7.193 pw_scatter_s 2720 13.7 4.449 4.607 4.449 4.607 pw_gather_s 2722 13.2 3.874 4.271 3.874 4.271 array2fm_buffer_send 1 8.0 2.946 3.184 2.946 3.184 pw_poisson_solve 545 10.5 1.136 1.203 2.182 2.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.374160, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2736.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.039 394.050 394.051 farming_run 1 2.0 393.469 393.472 394.011 394.013 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.219248E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 20725732. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.050 209.327 209.328 qs_energies 1 2.0 0.000 0.000 209.109 209.116 scf_env_do_scf 1 3.0 0.000 0.000 106.368 106.369 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.541 105.548 rebuild_ks_matrix 4 6.0 0.000 0.000 105.540 105.547 qs_ks_build_kohn_sham_matrix 4 7.0 0.053 0.061 105.540 105.547 hfx_ks_matrix 4 8.0 0.001 0.001 105.177 105.180 integrate_four_center 4 9.0 0.144 0.468 105.176 105.180 mp2_main 1 3.0 0.000 0.000 102.455 102.461 mp2_gpw_main 1 4.0 0.033 0.046 101.643 101.651 integrate_four_center_main 4 10.0 0.090 0.574 96.921 99.309 integrate_four_center_bin 264 11.0 96.831 99.283 96.831 99.283 init_scf_loop 1 4.0 0.000 0.000 92.337 92.338 mp2_ri_gpw_compute_in 1 5.0 0.065 0.073 74.888 76.018 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.488 55.618 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 41.907 47.192 integrate_v_rspace 95 8.0 0.398 0.566 28.260 33.402 pw_transfer 2240 10.6 0.146 0.165 29.869 30.446 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.885 29.416 grid_integrate_task_list 95 9.0 23.553 28.926 23.553 28.926 ao_to_mo_and_store_B_mult_1 91 7.0 10.892 28.537 10.892 28.537 mp2_ri_gpw_compute_en 1 5.0 0.056 0.065 26.609 28.314 fft_wrap_pw1pw2_100 730 12.4 1.270 1.467 26.614 27.094 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.899 24.846 24.856 get_2c_integrals 1 6.0 0.000 0.000 20.305 20.336 compute_2c_integrals 1 7.0 0.003 0.003 19.286 19.294 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.830 19.163 mp2_eri_2c_integrate_gpw 1 9.0 1.743 1.862 18.829 19.162 fft3d_s 1823 13.4 18.419 18.867 18.433 18.880 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.029 14.029 calculate_wavefunction 91 8.0 2.023 2.055 9.749 10.001 potential_pw2rs 186 10.0 0.033 0.035 8.610 9.181 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.580 8.691 9.095 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.223 8.651 local_gemm 172 8.0 8.134 8.521 8.134 8.521 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.518 7.911 8.271 calc_potential_gpw 182 9.5 0.002 0.002 7.922 8.133 collocate_single_gaussian 91 10.0 0.017 0.025 7.858 8.088 mp2_ri_gpw_compute_en_ener 172 7.0 6.354 6.449 6.354 6.449 mp_sendrecv_dm3 2068 8.0 5.951 6.322 5.951 6.322 mp_sync 38 10.4 2.890 5.906 2.890 5.906 pw_gather_s 912 13.2 4.896 5.426 4.896 5.426 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.636687, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1507.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 450.633728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 652523. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.025 50.893 50.894 qs_mol_dyn_low 1 2.0 0.003 0.003 50.716 50.724 qs_forces 11 3.9 0.002 0.002 50.655 50.656 qs_energies 11 4.9 0.005 0.035 49.210 49.236 scf_env_do_scf 11 5.9 0.000 0.001 43.477 43.481 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.441 41.441 dbcsr_multiply_generic 2286 12.5 0.092 0.096 33.137 33.596 qs_scf_new_mos 108 7.5 0.000 0.001 31.727 32.030 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.727 32.030 ot_scf_mini 108 9.5 0.002 0.002 30.061 30.241 multiply_cannon 2286 13.5 0.181 0.190 25.724 27.246 multiply_cannon_loop 2286 14.5 1.485 1.561 25.072 26.642 velocity_verlet 10 3.0 0.001 0.001 25.836 25.837 ot_mini 108 10.5 0.001 0.001 19.245 19.484 qs_ot_get_derivative 108 11.5 0.001 0.001 16.253 16.435 mp_waitall_1 267858 16.1 8.557 14.878 8.557 14.878 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 6.021 13.066 multiply_cannon_multrec 54864 15.5 4.198 6.469 7.483 10.859 rebuild_ks_matrix 119 8.3 0.000 0.000 7.675 7.789 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.675 7.789 multiply_cannon_sync_h2d 54864 15.5 5.871 7.748 5.871 7.748 mp_sum_l 7207 12.9 5.570 7.295 5.570 7.295 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.774 6.884 qs_ot_get_p 119 10.4 0.001 0.001 6.234 6.544 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.671 6.109 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.185 5.285 init_scf_run 11 5.9 0.000 0.001 4.543 4.543 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.543 4.543 dbcsr_mm_accdrv_process 76910 16.1 1.175 1.815 3.208 4.458 sum_up_and_integrate 119 10.3 0.012 0.015 4.366 4.374 integrate_v_rspace 119 11.3 0.002 0.003 4.354 4.363 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.912 4.018 calculate_rho_elec 119 8.7 0.011 0.016 3.912 4.017 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.358 3.404 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.880 3.084 apply_single 119 13.6 0.000 0.000 2.880 3.084 calculate_dm_sparse 119 9.5 0.000 0.000 2.873 3.052 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 1.783 2.935 rs_pw_transfer 974 11.9 0.012 0.013 2.648 2.740 ot_diis_step 108 11.5 0.006 0.006 2.711 2.712 jit_kernel_multiply 13 15.8 1.972 2.586 1.972 2.586 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.576 2.577 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.413 2.467 calculate_first_density_matrix 1 7.0 0.000 0.000 2.437 2.441 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.382 2.383 cp_fm_redistribute_end 50 14.0 2.166 2.362 2.170 2.363 cp_fm_diag_elpa_base 50 14.0 0.191 2.316 0.192 2.325 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.203 2.205 acc_transpose_blocks 54864 15.5 0.224 0.240 1.748 2.173 density_rs2pw 119 9.7 0.003 0.004 2.061 2.148 grid_integrate_task_list 119 12.3 2.018 2.097 2.018 2.097 wfi_extrapolate 11 7.9 0.001 0.001 2.051 2.051 init_scf_loop 11 6.9 0.000 0.000 2.020 2.025 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.950 1.997 mp_sum_d 4129 12.0 1.374 1.953 1.374 1.953 potential_pw2rs 119 12.3 0.004 0.004 1.748 1.759 pw_transfer 1439 11.6 0.051 0.055 1.523 1.592 make_m2s 4572 13.5 0.053 0.055 1.529 1.578 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.448 1.520 make_images 4572 14.5 0.132 0.137 1.448 1.496 mp_waitany 12084 13.8 1.238 1.429 1.238 1.429 mp_alltoall_d11v 2130 13.8 1.222 1.412 1.222 1.412 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.373 1.405 grid_collocate_task_list 119 9.7 1.289 1.352 1.289 1.352 fft3d_ps 1201 14.6 0.353 0.455 1.225 1.290 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.113 1.182 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.767 1.168 acc_transpose_blocks_kernels 54864 16.5 0.251 0.382 0.768 1.057 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.894000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 484.519936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 580574. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 37.967 37.968 qs_mol_dyn_low 1 2.0 0.003 0.003 37.787 37.795 qs_forces 11 3.9 0.002 0.002 37.379 37.379 qs_energies 11 4.9 0.001 0.002 35.729 35.731 scf_env_do_scf 11 5.9 0.000 0.001 30.626 30.627 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.170 28.171 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.185 21.541 qs_scf_new_mos 108 7.5 0.001 0.001 19.449 19.697 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.448 19.697 ot_scf_mini 108 9.5 0.002 0.003 18.564 18.742 velocity_verlet 10 3.0 0.001 0.001 18.223 18.231 multiply_cannon 2286 13.5 0.207 0.215 16.246 17.616 multiply_cannon_loop 2286 14.5 0.899 0.977 15.158 16.598 ot_mini 108 10.5 0.001 0.001 11.591 11.827 mp_waitall_1 217478 16.2 5.749 11.141 5.749 11.141 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.083 9.576 qs_ot_get_derivative 108 11.5 0.001 0.001 9.148 9.325 multiply_cannon_multrec 27432 15.5 1.969 4.551 5.904 8.778 rebuild_ks_matrix 119 8.3 0.000 0.000 6.969 7.109 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.969 7.108 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.159 6.285 dbcsr_mm_accdrv_process 47894 16.0 3.051 5.433 3.866 5.710 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.472 4.385 qs_ot_get_p 119 10.4 0.001 0.001 4.081 4.311 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.101 4.107 apply_single 119 13.6 0.000 0.000 3.101 4.107 sum_up_and_integrate 119 10.3 0.024 0.026 4.037 4.042 integrate_v_rspace 119 11.3 0.002 0.002 4.012 4.019 mp_sum_l 7207 12.9 2.082 3.958 2.082 3.958 init_scf_run 11 5.9 0.000 0.001 3.917 3.917 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.917 3.917 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.477 3.514 calculate_rho_elec 119 8.7 0.021 0.024 3.477 3.514 multiply_cannon_sync_h2d 27432 15.5 2.187 2.803 2.187 2.803 qs_ot_p2m_diag 50 11.0 0.008 0.013 2.674 2.692 make_m2s 4572 13.5 0.052 0.053 2.406 2.625 make_images 4572 14.5 0.201 0.239 2.318 2.534 rs_pw_transfer 974 11.9 0.010 0.011 2.353 2.450 init_scf_loop 11 6.9 0.000 0.000 2.437 2.437 calculate_first_density_matrix 1 7.0 0.000 0.000 2.432 2.434 ot_diis_step 108 11.5 0.010 0.011 2.394 2.395 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.246 2.246 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.082 2.175 calculate_dm_sparse 119 9.5 0.000 0.001 2.032 2.108 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.981 1.987 grid_integrate_task_list 119 12.3 1.834 1.942 1.834 1.942 density_rs2pw 119 9.7 0.004 0.004 1.841 1.940 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.920 1.921 cp_fm_redistribute_end 50 14.0 1.586 1.898 1.589 1.899 cp_fm_diag_elpa_base 50 14.0 0.301 1.842 0.308 1.872 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.778 1.821 potential_pw2rs 119 12.3 0.006 0.007 1.789 1.796 jit_kernel_multiply 9 16.2 0.763 1.758 0.763 1.758 pw_transfer 1439 11.6 0.063 0.067 1.714 1.749 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.625 1.662 prepare_preconditioner 11 7.9 0.000 0.000 1.559 1.586 make_preconditioner 11 8.9 0.000 0.000 1.559 1.586 acc_transpose_blocks 27432 15.5 0.107 0.113 1.218 1.537 make_images_data 4572 15.5 0.045 0.051 1.117 1.514 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.453 1.510 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.977 1.442 wfi_extrapolate 11 7.9 0.001 0.001 1.437 1.437 fft3d_ps 1201 14.6 0.497 0.551 1.331 1.363 fft_wrap_pw1pw2_140 487 13.2 0.077 0.084 1.286 1.322 mp_alltoall_d11v 2130 13.8 1.182 1.297 1.182 1.297 grid_collocate_task_list 119 9.7 1.243 1.296 1.243 1.296 mp_allgather_i34 2286 14.5 0.533 1.277 0.533 1.277 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.252 1.260 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.176 1.224 mp_sum_d 4129 12.0 0.553 1.005 0.553 1.005 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.930 0.931 acc_transpose_blocks_kernels 27432 16.5 0.181 0.268 0.691 0.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.865 0.879 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=37.968000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.545455, yerr=0.890724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 517.619712E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 31.267 31.267 qs_mol_dyn_low 1 2.0 0.003 0.004 31.043 31.050 qs_forces 11 3.9 0.006 0.035 30.982 30.983 qs_energies 11 4.9 0.001 0.003 29.411 29.413 scf_env_do_scf 11 5.9 0.001 0.001 24.787 24.788 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.261 22.262 dbcsr_multiply_generic 2286 12.5 0.093 0.095 16.180 16.276 velocity_verlet 10 3.0 0.001 0.002 14.837 14.838 qs_scf_new_mos 108 7.5 0.001 0.001 14.485 14.502 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.485 14.501 multiply_cannon 2286 13.5 0.199 0.243 12.973 13.801 ot_scf_mini 108 9.5 0.002 0.003 13.767 13.786 multiply_cannon_loop 2286 14.5 0.636 0.661 12.184 13.058 ot_mini 108 10.5 0.001 0.001 8.595 8.616 qs_ot_get_derivative 108 11.5 0.001 0.001 7.098 7.114 multiply_cannon_multrec 18288 15.5 1.928 2.910 6.720 7.042 rebuild_ks_matrix 119 8.3 0.000 0.000 6.237 6.256 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.237 6.255 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.511 5.527 dbcsr_mm_accdrv_process 38222 16.0 4.024 5.284 4.707 5.498 mp_waitall_1 169478 16.3 2.753 3.914 2.753 3.914 sum_up_and_integrate 119 10.3 0.030 0.032 3.878 3.884 integrate_v_rspace 119 11.3 0.002 0.003 3.848 3.857 init_scf_run 11 5.9 0.000 0.001 3.444 3.444 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.444 3.444 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.656 3.276 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.151 3.160 calculate_rho_elec 119 8.7 0.030 0.031 3.151 3.160 qs_ot_get_p 119 10.4 0.001 0.002 3.020 3.045 init_scf_loop 11 6.9 0.000 0.002 2.510 2.512 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.381 2.435 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.041 2.353 apply_single 119 13.6 0.000 0.000 2.041 2.352 rs_pw_transfer 974 11.9 0.009 0.010 2.145 2.294 calculate_first_density_matrix 1 7.0 0.000 0.001 2.263 2.264 qs_ot_p2m_diag 50 11.0 0.012 0.013 1.970 1.975 make_m2s 4572 13.5 0.044 0.045 1.739 1.891 density_rs2pw 119 9.7 0.004 0.004 1.739 1.885 grid_integrate_task_list 119 12.3 1.809 1.877 1.809 1.877 jit_kernel_multiply 10 16.3 0.632 1.854 0.632 1.854 calculate_dm_sparse 119 9.5 0.000 0.000 1.799 1.809 make_images 4572 14.5 0.191 0.202 1.654 1.804 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.722 1.724 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.713 1.713 prepare_preconditioner 11 7.9 0.000 0.000 1.697 1.699 make_preconditioner 11 8.9 0.000 0.001 1.697 1.699 pw_transfer 1439 11.6 0.063 0.065 1.667 1.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.550 1.635 potential_pw2rs 119 12.3 0.007 0.008 1.626 1.632 multiply_cannon_sync_h2d 18288 15.5 1.399 1.621 1.399 1.621 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.576 1.586 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.545 1.579 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.533 1.538 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.490 1.490 ot_diis_step 108 11.5 0.011 0.013 1.476 1.476 cp_fm_redistribute_end 50 14.0 1.107 1.471 1.108 1.471 cp_fm_diag_elpa_base 50 14.0 0.347 1.411 0.361 1.448 mp_sum_l 7207 12.9 1.079 1.407 1.079 1.407 grid_collocate_task_list 119 9.7 1.205 1.314 1.205 1.314 fft3d_ps 1201 14.6 0.504 0.519 1.263 1.277 acc_transpose_blocks 18288 15.5 0.074 0.076 1.249 1.276 fft_wrap_pw1pw2_140 487 13.2 0.087 0.091 1.260 1.270 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.171 1.175 wfi_extrapolate 11 7.9 0.001 0.003 1.136 1.136 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.958 0.959 make_images_data 4572 15.5 0.045 0.048 0.790 0.948 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.865 0.887 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.682 0.877 mp_alltoall_d11v 2130 13.8 0.703 0.835 0.703 0.835 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 0.811 0.827 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.796 0.799 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.655 0.719 cp_fm_cholesky_invert 11 10.9 0.694 0.698 0.694 0.698 mp_waitany 9880 13.7 0.542 0.695 0.542 0.695 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.131 0.540 0.679 mp_alltoall_z22v 1201 16.6 0.607 0.676 0.607 0.676 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.267000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=493.090909, yerr=1.164204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 556.912640E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.047 33.799 33.800 qs_mol_dyn_low 1 2.0 0.003 0.003 33.614 33.622 qs_forces 11 3.9 0.002 0.002 33.556 33.557 qs_energies 11 4.9 0.001 0.001 31.864 31.872 scf_env_do_scf 11 5.9 0.000 0.001 27.035 27.036 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.660 23.661 dbcsr_multiply_generic 2286 12.5 0.099 0.101 17.776 17.888 velocity_verlet 10 3.0 0.001 0.001 17.379 17.381 qs_scf_new_mos 108 7.5 0.001 0.001 15.696 15.750 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.696 15.749 ot_scf_mini 108 9.5 0.002 0.003 14.764 14.815 multiply_cannon 2286 13.5 0.227 0.270 14.208 14.692 multiply_cannon_loop 2286 14.5 0.936 0.972 13.287 13.762 ot_mini 108 10.5 0.001 0.001 9.052 9.117 multiply_cannon_multrec 27432 15.5 2.321 2.992 8.568 8.933 dbcsr_mm_accdrv_process 47916 15.9 5.288 7.020 6.153 7.318 qs_ot_get_derivative 108 11.5 0.001 0.001 7.246 7.296 rebuild_ks_matrix 119 8.3 0.000 0.000 6.365 6.421 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.365 6.420 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.650 5.699 sum_up_and_integrate 119 10.3 0.034 0.038 3.660 3.668 integrate_v_rspace 119 11.3 0.002 0.003 3.625 3.635 init_scf_run 11 5.9 0.000 0.001 3.519 3.520 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.519 3.519 init_scf_loop 11 6.9 0.000 0.000 3.355 3.355 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.194 3.229 calculate_rho_elec 119 8.7 0.040 0.046 3.193 3.229 qs_ot_get_p 119 10.4 0.001 0.001 3.122 3.198 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.632 3.112 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.116 2.575 apply_single 119 13.6 0.000 0.000 2.115 2.575 prepare_preconditioner 11 7.9 0.000 0.000 2.532 2.540 make_preconditioner 11 8.9 0.000 0.000 2.532 2.540 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.134 2.463 mp_waitall_1 145218 16.4 1.821 2.392 1.821 2.392 make_m2s 4572 13.5 0.053 0.056 2.127 2.238 calculate_first_density_matrix 1 7.0 0.000 0.000 2.181 2.183 make_images 4572 14.5 0.273 0.335 2.020 2.129 calculate_dm_sparse 119 9.5 0.000 0.000 2.016 2.072 rs_pw_transfer 974 11.9 0.009 0.009 1.863 1.948 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.878 1.904 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.891 1.900 grid_integrate_task_list 119 12.3 1.827 1.876 1.827 1.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.775 1.776 density_rs2pw 119 9.7 0.003 0.004 1.686 1.766 ot_diis_step 108 11.5 0.012 0.012 1.764 1.765 pw_transfer 1439 11.6 0.063 0.066 1.715 1.745 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.625 1.658 jit_kernel_multiply 9 16.1 0.804 1.646 0.804 1.646 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.609 1.624 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.588 1.589 mp_sum_l 7207 12.9 1.011 1.522 1.011 1.522 acc_transpose_blocks 27432 15.5 0.112 0.114 1.452 1.474 potential_pw2rs 119 12.3 0.008 0.010 1.456 1.459 fft_wrap_pw1pw2_140 487 13.2 0.085 0.093 1.336 1.372 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.364 1.365 cp_fm_redistribute_end 50 14.0 0.900 1.343 0.902 1.344 fft3d_ps 1201 14.6 0.533 0.586 1.306 1.330 cp_fm_diag_elpa_base 50 14.0 0.420 1.283 0.440 1.322 grid_collocate_task_list 119 9.7 1.222 1.306 1.222 1.306 wfi_extrapolate 11 7.9 0.001 0.001 1.294 1.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.200 1.211 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.675 1.188 cp_fm_upper_to_full 72 13.5 0.809 1.121 0.809 1.121 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.084 1.103 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.065 1.065 multiply_cannon_sync_h2d 27432 15.5 0.992 1.054 0.992 1.054 dbcsr_complete_redistribute 329 12.2 0.120 0.148 0.759 1.030 make_images_data 4572 15.5 0.045 0.048 0.829 0.946 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.702 0.885 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.791 0.871 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 0.829 0.838 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.556 0.825 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.803 0.808 mp_alltoall_d11v 2130 13.8 0.698 0.802 0.698 0.802 cp_fm_cholesky_invert 11 10.9 0.729 0.732 0.729 0.732 mp_alltoall_i22 627 13.8 0.432 0.731 0.432 0.731 mp_alltoall_z22v 1201 16.6 0.656 0.684 0.656 0.684 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=33.800000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.090909, yerr=2.778310 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 595.025920E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 27.591 27.592 qs_mol_dyn_low 1 2.0 0.003 0.003 27.402 27.410 qs_forces 11 3.9 0.001 0.002 27.344 27.345 qs_energies 11 4.9 0.001 0.001 25.665 25.668 scf_env_do_scf 11 5.9 0.000 0.001 20.799 20.799 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.326 18.327 velocity_verlet 10 3.0 0.001 0.001 13.996 13.999 dbcsr_multiply_generic 2286 12.5 0.091 0.094 12.345 12.420 qs_scf_new_mos 108 7.5 0.001 0.001 10.857 10.878 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.856 10.877 multiply_cannon 2286 13.5 0.229 0.238 9.866 10.279 ot_scf_mini 108 9.5 0.002 0.002 10.190 10.214 multiply_cannon_loop 2286 14.5 0.330 0.343 8.963 9.163 multiply_cannon_multrec 9144 15.5 1.642 1.885 6.077 6.297 ot_mini 108 10.5 0.001 0.001 5.723 5.755 rebuild_ks_matrix 119 8.3 0.000 0.000 5.728 5.753 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.728 5.752 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.109 5.130 qs_ot_get_derivative 108 11.5 0.001 0.001 4.449 4.474 dbcsr_mm_accdrv_process 12550 15.8 3.181 3.999 4.334 4.433 sum_up_and_integrate 119 10.3 0.037 0.042 3.504 3.510 integrate_v_rspace 119 11.3 0.003 0.003 3.466 3.472 init_scf_run 11 5.9 0.000 0.001 3.450 3.450 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.450 3.450 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.174 3.181 calculate_rho_elec 119 8.7 0.059 0.061 3.173 3.180 qs_ot_get_p 119 10.4 0.001 0.001 2.714 2.758 init_scf_loop 11 6.9 0.000 0.000 2.450 2.451 calculate_first_density_matrix 1 7.0 0.000 0.000 2.340 2.342 jit_kernel_multiply 10 15.8 1.114 2.045 1.114 2.045 mp_waitall_1 121218 16.5 1.520 2.037 1.520 2.037 grid_integrate_task_list 119 12.3 1.846 1.910 1.846 1.910 make_m2s 4572 13.5 0.034 0.035 1.690 1.844 calculate_dm_sparse 119 9.5 0.000 0.000 1.805 1.823 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.808 1.810 make_images 4572 14.5 0.267 0.303 1.601 1.754 prepare_preconditioner 11 7.9 0.000 0.000 1.731 1.736 make_preconditioner 11 8.9 0.000 0.000 1.731 1.736 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.707 1.709 pw_transfer 1439 11.6 0.063 0.066 1.696 1.706 rs_pw_transfer 974 11.9 0.008 0.008 1.587 1.672 density_rs2pw 119 9.7 0.004 0.004 1.579 1.666 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.622 1.649 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.606 1.616 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.611 1.611 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.578 1.593 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.548 1.556 grid_collocate_task_list 119 9.7 1.272 1.370 1.272 1.370 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.328 1.329 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.308 1.318 cp_fm_redistribute_end 50 14.0 0.659 1.304 0.660 1.304 potential_pw2rs 119 12.3 0.010 0.010 1.295 1.299 cp_fm_diag_elpa_base 50 14.0 0.600 1.233 0.644 1.290 fft3d_ps 1201 14.6 0.538 0.549 1.274 1.282 ot_diis_step 108 11.5 0.012 0.013 1.260 1.260 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.232 1.240 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.208 1.208 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.132 1.154 apply_single 119 13.6 0.000 0.000 1.131 1.154 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.120 1.133 wfi_extrapolate 11 7.9 0.001 0.001 1.065 1.065 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.757 0.997 acc_transpose_blocks 9144 15.5 0.039 0.040 0.988 0.995 make_images_data 4572 15.5 0.039 0.043 0.779 0.961 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.921 cp_fm_cholesky_invert 11 10.9 0.873 0.875 0.873 0.875 mp_alltoall_d11v 2130 13.8 0.797 0.865 0.797 0.865 multiply_cannon_sync_h2d 9144 15.5 0.706 0.791 0.706 0.791 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.747 0.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.741 0.743 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.713 0.723 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.663 0.716 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.334 0.682 mp_alltoall_z22v 1201 16.6 0.609 0.637 0.609 0.637 jit_kernel_transpose 5 15.6 0.631 0.634 0.631 0.634 mp_allgather_i34 2286 14.5 0.237 0.632 0.237 0.632 qs_create_task_list 11 7.9 0.000 0.000 0.543 0.569 generate_qs_task_list 11 8.9 0.189 0.212 0.543 0.569 mp_waitany 5200 13.7 0.445 0.556 0.445 0.556 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.592000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.454545, yerr=2.535696 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 758.407168E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 39.600 39.600 qs_mol_dyn_low 1 2.0 0.003 0.003 39.414 39.421 qs_forces 11 3.9 0.001 0.002 39.354 39.355 qs_energies 11 4.9 0.001 0.001 37.423 37.426 scf_env_do_scf 11 5.9 0.001 0.001 31.979 31.979 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.212 24.213 velocity_verlet 10 3.0 0.001 0.001 22.670 22.675 dbcsr_multiply_generic 2286 12.5 0.100 0.101 17.182 17.415 qs_scf_new_mos 108 7.5 0.001 0.001 15.507 15.605 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.506 15.604 ot_scf_mini 108 9.5 0.002 0.002 14.437 14.538 multiply_cannon 2286 13.5 0.302 0.307 13.423 14.367 multiply_cannon_loop 2286 14.5 0.344 0.350 12.147 13.124 ot_mini 108 10.5 0.001 0.001 8.656 8.774 multiply_cannon_multrec 9144 15.5 3.336 4.694 8.504 8.616 init_scf_loop 11 6.9 0.000 0.000 7.740 7.741 rebuild_ks_matrix 119 8.3 0.000 0.000 6.708 6.852 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.708 6.852 prepare_preconditioner 11 7.9 0.000 0.000 6.838 6.852 make_preconditioner 11 8.9 0.000 0.000 6.838 6.852 qs_ot_get_derivative 108 11.5 0.001 0.001 6.642 6.744 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.366 6.733 dbcsr_mm_accdrv_process 12550 15.8 4.046 5.301 5.043 6.341 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.063 6.194 cp_fm_upper_to_full 72 14.2 3.190 4.606 3.190 4.606 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.590 3.593 calculate_rho_elec 119 8.7 0.118 0.121 3.590 3.592 sum_up_and_integrate 119 10.3 0.064 0.065 3.579 3.586 integrate_v_rspace 119 11.3 0.003 0.003 3.515 3.522 init_scf_run 11 5.9 0.000 0.001 3.430 3.430 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.430 3.430 mp_waitall_1 97218 16.6 2.357 3.368 2.357 3.368 qs_ot_get_p 119 10.4 0.001 0.001 3.044 3.187 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.449 2.854 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.006 2.844 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.699 2.530 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.170 2.447 apply_single 119 13.6 0.000 0.000 2.169 2.447 make_m2s 4572 13.5 0.037 0.038 2.252 2.435 make_images 4572 14.5 0.353 0.381 2.132 2.316 mp_alltoall_i22 627 13.8 1.446 2.313 1.446 2.313 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.467 2.292 calculate_dm_sparse 119 9.5 0.000 0.000 2.136 2.151 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.213 2.149 calculate_first_density_matrix 1 7.0 0.000 0.000 2.037 2.039 grid_integrate_task_list 119 12.3 1.995 2.010 1.995 2.010 ot_diis_step 108 11.5 0.014 0.014 1.992 1.993 pw_transfer 1439 11.6 0.067 0.067 1.981 1.984 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.885 1.888 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.824 1.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.781 1.782 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 1.743 1.745 jit_kernel_multiply 10 15.7 0.970 1.737 0.970 1.737 density_rs2pw 119 9.7 0.003 0.004 1.712 1.731 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.655 1.708 mp_sum_l 7207 12.9 0.966 1.694 0.966 1.694 fft_wrap_pw1pw2_140 487 13.2 0.088 0.089 1.586 1.590 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.529 1.568 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.556 1.556 fft3d_ps 1201 14.6 0.567 0.576 1.519 1.523 grid_collocate_task_list 119 9.7 1.436 1.450 1.436 1.450 cp_fm_cholesky_invert 11 10.9 1.415 1.418 1.415 1.418 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.117 1.375 wfi_extrapolate 11 7.9 0.001 0.001 1.333 1.333 rs_pw_transfer 974 11.9 0.009 0.009 1.293 1.320 make_images_data 4572 15.5 0.042 0.045 1.063 1.290 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.276 1.276 cp_fm_diag_elpa_base 50 14.0 1.133 1.186 1.274 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.214 1.219 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.139 1.156 potential_pw2rs 119 12.3 0.014 0.015 1.148 1.150 mp_alltoall_d11v 2130 13.8 1.108 1.127 1.108 1.127 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.082 1.098 multiply_cannon_sync_h2d 9144 15.5 1.040 1.042 1.040 1.042 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.983 1.018 qs_create_task_list 11 7.9 0.000 0.001 0.939 0.951 generate_qs_task_list 11 8.9 0.371 0.391 0.938 0.950 acc_transpose_blocks 9144 15.5 0.038 0.039 0.896 0.897 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.857 0.871 mp_alltoall_z22v 1201 16.6 0.815 0.837 0.815 0.837 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=39.600000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.636364, yerr=15.978808 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 500.830208E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1148794. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.025 81.955 81.955 qs_mol_dyn_low 1 2.0 0.003 0.003 81.739 81.749 qs_forces 11 3.9 0.002 0.002 81.671 81.672 qs_energies 11 4.9 0.001 0.001 78.874 78.895 scf_env_do_scf 11 5.9 0.000 0.001 70.229 70.232 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.733 64.733 dbcsr_multiply_generic 2055 12.4 0.104 0.107 52.279 52.530 qs_scf_new_mos 99 7.5 0.000 0.001 48.169 48.289 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.169 48.288 ot_scf_mini 99 9.5 0.002 0.002 45.775 45.904 multiply_cannon 2055 13.4 0.173 0.180 42.654 43.639 multiply_cannon_loop 2055 14.4 1.557 1.591 41.722 42.705 velocity_verlet 10 3.0 0.001 0.001 41.957 41.957 ot_mini 99 10.5 0.001 0.001 28.011 28.136 qs_ot_get_derivative 99 11.5 0.001 0.001 21.187 21.326 multiply_cannon_multrec 49320 15.4 12.084 12.975 17.099 17.682 rebuild_ks_matrix 110 8.3 0.000 0.000 14.175 14.300 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.175 14.300 mp_waitall_1 241148 16.1 11.764 12.741 11.764 12.741 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.456 12.575 multiply_cannon_sync_h2d 49320 15.4 9.930 10.646 9.930 10.646 qs_ot_get_p 110 10.4 0.001 0.001 9.225 9.324 multiply_cannon_metrocomm3 49320 15.4 0.076 0.081 7.131 8.212 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.355 7.909 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.154 7.682 apply_single 110 13.6 0.000 0.000 7.154 7.682 sum_up_and_integrate 110 10.3 0.037 0.043 6.840 6.856 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.783 6.843 integrate_v_rspace 110 11.3 0.003 0.003 6.803 6.827 init_scf_run 11 5.9 0.000 0.001 6.654 6.654 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.653 6.654 ot_diis_step 99 11.5 0.005 0.006 6.512 6.512 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.992 6.157 calculate_rho_elec 110 8.6 0.020 0.024 5.991 6.156 mp_sum_l 6514 12.8 5.408 6.139 5.408 6.139 qs_ot_p2m_diag 48 11.0 0.012 0.018 5.981 6.016 init_scf_loop 11 6.9 0.000 0.000 5.470 5.471 dbcsr_mm_accdrv_process 87628 16.1 2.085 2.203 4.896 5.225 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.027 5.028 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.554 4.556 cp_fm_redistribute_end 48 14.0 3.968 4.530 3.971 4.531 cp_fm_diag_elpa_base 48 14.0 0.553 4.438 0.556 4.466 wfi_extrapolate 11 7.9 0.001 0.001 3.962 3.962 make_m2s 4110 13.4 0.060 0.065 3.756 3.861 calculate_dm_sparse 110 9.5 0.000 0.001 3.752 3.844 make_images 4110 14.4 0.178 0.191 3.662 3.770 multiply_cannon_metrocomm1 49320 15.4 0.059 0.063 2.711 3.766 rs_pw_transfer 902 11.9 0.012 0.014 3.573 3.750 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.586 3.590 grid_integrate_task_list 110 12.3 3.258 3.395 3.258 3.395 prepare_preconditioner 11 7.9 0.000 0.000 3.345 3.367 make_preconditioner 11 8.9 0.000 0.000 3.345 3.367 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.304 3.363 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.251 3.296 density_rs2pw 110 9.6 0.004 0.004 3.091 3.288 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.120 3.164 pw_transfer 1331 11.6 0.053 0.063 2.682 2.736 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.595 2.652 calculate_first_density_matrix 1 7.0 0.000 0.000 2.612 2.616 jit_kernel_multiply 13 15.9 2.527 2.538 2.527 2.538 potential_pw2rs 110 12.3 0.006 0.007 2.463 2.483 mp_alltoall_d11v 2046 13.8 2.044 2.435 2.044 2.435 acc_transpose_blocks 49320 15.4 0.214 0.225 2.226 2.303 fft_wrap_pw1pw2_140 451 13.1 0.169 0.190 2.194 2.255 grid_collocate_task_list 110 9.6 2.085 2.212 2.085 2.212 fft3d_ps 1111 14.6 0.747 0.830 2.132 2.177 mp_sum_d 3883 11.9 1.484 1.996 1.484 1.996 mp_waitany 14300 13.8 1.772 1.970 1.772 1.970 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.858 1.874 make_images_data 4110 15.4 0.043 0.046 1.705 1.816 cp_fm_cholesky_invert 11 10.9 1.812 1.816 1.812 1.816 hybrid_alltoall_any 4261 16.3 0.082 0.481 1.495 1.742 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.632 1.652 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.955000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.090909, yerr=2.466302 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 584.556544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 1835681. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 67.332 67.332 qs_mol_dyn_low 1 2.0 0.003 0.003 67.130 67.140 qs_forces 11 3.9 0.002 0.002 67.063 67.064 qs_energies 11 4.9 0.001 0.001 63.780 63.783 scf_env_do_scf 11 5.9 0.000 0.001 55.404 55.408 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 47.871 47.871 dbcsr_multiply_generic 2055 12.4 0.112 0.117 37.388 37.531 velocity_verlet 10 3.0 0.001 0.001 35.534 35.535 qs_scf_new_mos 99 7.5 0.001 0.001 32.193 32.327 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.192 32.326 multiply_cannon 2055 13.4 0.221 0.241 30.896 31.895 ot_scf_mini 99 9.5 0.003 0.003 30.543 30.676 multiply_cannon_loop 2055 14.4 0.931 0.952 29.632 30.490 ot_mini 99 10.5 0.001 0.001 18.002 18.140 multiply_cannon_multrec 24660 15.4 7.612 8.978 13.790 15.090 rebuild_ks_matrix 110 8.3 0.000 0.000 13.500 13.621 qs_ks_build_kohn_sham_matrix 110 9.3 0.019 0.063 13.499 13.620 qs_ot_get_derivative 99 11.5 0.001 0.001 12.242 12.378 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.902 12.016 mp_waitall_1 186928 16.3 7.656 9.725 7.656 9.725 multiply_cannon_sync_h2d 24660 15.4 7.036 8.366 7.036 8.366 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.104 7.693 init_scf_loop 11 6.9 0.000 0.000 7.500 7.500 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.495 7.247 apply_single 110 13.6 0.000 0.001 6.494 7.247 sum_up_and_integrate 110 10.3 0.052 0.060 6.461 6.473 integrate_v_rspace 110 11.3 0.002 0.003 6.409 6.424 dbcsr_mm_accdrv_process 52282 16.1 4.679 5.633 6.017 6.300 qs_ot_get_p 110 10.4 0.001 0.001 5.952 6.107 init_scf_run 11 5.9 0.000 0.001 6.039 6.040 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.039 6.039 ot_diis_step 99 11.5 0.010 0.010 5.713 5.713 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.685 5.697 calculate_rho_elec 110 8.6 0.039 0.047 5.685 5.697 prepare_preconditioner 11 7.9 0.000 0.000 5.500 5.525 make_preconditioner 11 8.9 0.000 0.000 5.500 5.524 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.606 5.337 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.060 5.224 make_m2s 4110 13.4 0.056 0.059 4.098 4.517 make_images 4110 14.4 0.399 0.443 3.991 4.408 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.086 4.105 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.656 3.659 wfi_extrapolate 11 7.9 0.001 0.001 3.462 3.462 pw_transfer 1331 11.6 0.066 0.070 3.235 3.367 grid_integrate_task_list 110 12.3 3.155 3.312 3.155 3.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.270 3.272 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.129 3.263 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.145 3.217 density_rs2pw 110 9.6 0.004 0.004 2.981 3.167 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.104 3.106 cp_fm_redistribute_end 48 14.0 2.316 3.080 2.318 3.081 rs_pw_transfer 902 11.9 0.012 0.014 2.882 3.065 cp_fm_diag_elpa_base 48 14.0 0.729 2.959 0.760 3.045 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.934 2.992 calculate_dm_sparse 110 9.5 0.001 0.001 2.948 2.982 fft_wrap_pw1pw2_140 451 13.1 0.201 0.219 2.654 2.784 make_images_data 4110 15.4 0.047 0.051 2.301 2.733 hybrid_alltoall_any 4261 16.3 0.102 0.442 1.964 2.714 fft3d_ps 1111 14.6 1.071 1.261 2.486 2.607 cp_fm_cholesky_invert 11 10.9 2.529 2.536 2.529 2.536 calculate_first_density_matrix 1 7.0 0.000 0.000 2.493 2.497 potential_pw2rs 110 12.3 0.008 0.009 2.335 2.349 mp_sum_l 6514 12.8 1.769 2.315 1.769 2.315 grid_collocate_task_list 110 9.6 2.120 2.257 2.120 2.257 jit_kernel_multiply 12 16.4 0.985 2.241 0.985 2.241 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.932 1.956 mp_alltoall_d11v 2046 13.8 1.716 1.876 1.716 1.876 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.836 1.837 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.761 1.770 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.791 1.691 mp_irecv_dv 57340 16.2 0.667 1.574 0.667 1.574 acc_transpose_blocks 24660 15.4 0.107 0.110 1.553 1.573 mp_allgather_i34 2055 14.4 0.577 1.553 0.577 1.553 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.530 1.544 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.367 1.480 dbcsr_complete_redistribute 325 12.2 0.240 0.297 1.164 1.432 mp_waitany 10164 13.8 1.193 1.425 1.193 1.425 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.332000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.454545, yerr=7.402256 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 660.668416E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.057 0.114 58.808 58.808 qs_mol_dyn_low 1 2.0 0.003 0.005 58.448 58.457 qs_forces 11 3.9 0.002 0.003 58.378 58.380 qs_energies 11 4.9 0.001 0.002 55.224 55.228 scf_env_do_scf 11 5.9 0.001 0.001 47.456 47.457 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 38.908 38.910 velocity_verlet 10 3.0 0.001 0.002 32.044 32.046 dbcsr_multiply_generic 2055 12.4 0.107 0.111 28.342 28.640 qs_scf_new_mos 99 7.5 0.001 0.001 24.587 24.689 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.586 24.688 ot_scf_mini 99 9.5 0.003 0.003 23.368 23.493 multiply_cannon 2055 13.4 0.212 0.223 22.123 23.349 multiply_cannon_loop 2055 14.4 0.617 0.633 20.935 21.912 ot_mini 99 10.5 0.003 0.012 13.448 13.577 rebuild_ks_matrix 110 8.3 0.000 0.000 12.093 12.247 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.092 12.247 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.665 10.808 multiply_cannon_multrec 16440 15.4 3.786 4.683 9.549 10.427 mp_waitall_1 146766 16.3 7.202 10.233 7.202 10.233 qs_ot_get_derivative 99 11.5 0.001 0.001 8.920 9.046 init_scf_loop 11 6.9 0.000 0.002 8.510 8.513 multiply_cannon_metrocomm3 16440 15.4 0.042 0.043 4.499 7.340 prepare_preconditioner 11 7.9 0.000 0.000 6.771 6.793 make_preconditioner 11 8.9 0.000 0.001 6.771 6.793 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.098 6.471 sum_up_and_integrate 110 10.3 0.060 0.060 6.323 6.340 integrate_v_rspace 110 11.3 0.003 0.003 6.263 6.280 dbcsr_mm_accdrv_process 34862 16.1 4.596 5.376 5.617 5.755 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 5.033 5.538 apply_single 110 13.6 0.000 0.000 5.032 5.538 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.409 5.418 calculate_rho_elec 110 8.6 0.058 0.058 5.408 5.418 init_scf_run 11 5.9 0.000 0.001 5.398 5.398 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.397 5.398 qs_ot_get_p 110 10.4 0.001 0.001 5.132 5.301 make_m2s 4110 13.4 0.049 0.051 4.141 4.510 ot_diis_step 99 11.5 0.011 0.013 4.499 4.502 make_images 4110 14.4 0.393 0.513 4.026 4.395 multiply_cannon_sync_h2d 16440 15.4 3.663 4.253 3.663 4.253 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.058 3.696 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.566 3.569 grid_integrate_task_list 110 12.3 3.198 3.361 3.198 3.361 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.230 3.231 pw_transfer 1331 11.6 0.065 0.071 3.121 3.127 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.014 3.022 wfi_extrapolate 11 7.9 0.001 0.001 2.920 2.920 density_rs2pw 110 9.6 0.004 0.004 2.700 2.918 make_images_data 4110 15.4 0.043 0.048 2.434 2.915 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.784 2.785 rs_pw_transfer 902 11.9 0.011 0.012 2.544 2.783 hybrid_alltoall_any 4261 16.3 0.105 0.373 2.145 2.768 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.733 2.734 cp_fm_redistribute_end 48 14.0 1.701 2.711 1.702 2.711 cp_fm_diag_elpa_base 48 14.0 0.948 2.580 1.005 2.684 cp_fm_cholesky_invert 11 10.9 2.659 2.666 2.659 2.666 fft_wrap_pw1pw2_140 451 13.1 0.210 0.214 2.595 2.602 calculate_dm_sparse 110 9.5 0.001 0.001 2.519 2.555 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.902 2.523 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.462 2.512 mp_irecv_dv 48980 15.7 0.831 2.400 0.831 2.400 calculate_first_density_matrix 1 7.0 0.000 0.000 2.397 2.398 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.286 2.350 grid_collocate_task_list 110 9.6 2.176 2.345 2.176 2.345 fft3d_ps 1111 14.6 1.066 1.076 2.329 2.339 potential_pw2rs 110 12.3 0.010 0.010 2.155 2.161 mp_sum_l 6514 12.8 1.479 2.070 1.479 2.070 mp_alltoall_d11v 2046 13.8 1.741 1.960 1.741 1.960 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.948 1.949 dbcsr_complete_redistribute 325 12.2 0.326 0.352 1.443 1.905 cp_fm_upper_to_full 70 13.6 1.393 1.844 1.393 1.844 mp_allgather_i34 2055 14.4 0.510 1.651 0.510 1.651 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.626 1.642 cp_fm_cholesky_decompose 22 10.9 1.553 1.574 1.553 1.574 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.480 1.492 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.355 1.477 jit_kernel_multiply 8 16.5 0.629 1.472 0.629 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.956 1.404 mp_waitany 17072 13.8 1.132 1.353 1.132 1.353 acc_transpose_blocks 16440 15.4 0.072 0.074 1.248 1.263 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.239 1.245 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.808000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.363636, yerr=10.236057 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 733.433856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 63.712 63.713 qs_mol_dyn_low 1 2.0 0.003 0.004 63.423 63.433 qs_forces 11 3.9 0.002 0.003 63.354 63.355 qs_energies 11 4.9 0.001 0.003 60.006 60.010 scf_env_do_scf 11 5.9 0.000 0.001 51.801 51.805 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.220 40.221 velocity_verlet 10 3.0 0.001 0.002 36.219 36.222 dbcsr_multiply_generic 2055 12.4 0.115 0.117 29.304 29.590 qs_scf_new_mos 99 7.5 0.001 0.001 26.075 26.197 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.074 26.197 ot_scf_mini 99 9.5 0.003 0.003 24.451 24.557 multiply_cannon 2055 13.4 0.244 0.268 22.461 23.333 multiply_cannon_loop 2055 14.4 0.881 0.906 21.139 21.818 ot_mini 99 10.5 0.001 0.001 14.104 14.234 multiply_cannon_multrec 24660 15.4 4.184 6.760 12.626 13.691 rebuild_ks_matrix 110 8.3 0.000 0.000 11.743 11.845 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.743 11.844 init_scf_loop 11 6.9 0.000 0.002 11.542 11.545 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.394 10.483 qs_ot_get_derivative 99 11.5 0.001 0.001 9.947 10.054 prepare_preconditioner 11 7.9 0.000 0.000 9.838 9.854 make_preconditioner 11 8.9 0.000 0.001 9.838 9.854 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.062 9.519 dbcsr_mm_accdrv_process 52304 16.0 6.727 7.851 8.295 9.240 mp_waitall_1 126806 16.4 4.460 6.282 4.460 6.282 sum_up_and_integrate 110 10.3 0.068 0.071 6.207 6.220 integrate_v_rspace 110 11.3 0.003 0.003 6.138 6.153 qs_ot_get_p 110 10.4 0.001 0.001 5.405 5.555 make_m2s 4110 13.4 0.059 0.061 5.284 5.531 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.493 5.502 calculate_rho_elec 110 8.6 0.077 0.081 5.492 5.502 init_scf_run 11 5.9 0.000 0.001 5.452 5.453 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.452 5.453 make_images 4110 14.4 0.577 0.697 5.144 5.387 cp_fm_upper_to_full 70 13.8 3.322 4.717 3.322 4.717 ot_diis_step 99 11.5 0.011 0.013 4.122 4.122 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.025 4.116 apply_single 110 13.6 0.000 0.000 4.024 4.116 dbcsr_complete_redistribute 325 12.2 0.420 0.462 2.642 3.776 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.668 3.683 grid_integrate_task_list 110 12.3 3.267 3.440 3.267 3.440 multiply_cannon_sync_h2d 24660 15.4 3.180 3.398 3.180 3.398 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.594 3.285 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.224 3.279 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.118 3.239 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.200 3.201 pw_transfer 1331 11.6 0.064 0.072 3.166 3.188 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.060 3.084 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.955 3.012 hybrid_alltoall_any 4261 16.3 0.120 0.459 2.393 2.971 make_images_data 4110 15.4 0.046 0.050 2.662 2.949 calculate_dm_sparse 110 9.5 0.001 0.001 2.909 2.938 wfi_extrapolate 11 7.9 0.001 0.001 2.925 2.925 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.767 2.863 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.844 2.845 mp_alltoall_i22 605 13.7 1.647 2.842 1.647 2.842 density_rs2pw 110 9.6 0.004 0.004 2.660 2.777 fft_wrap_pw1pw2_140 451 13.1 0.202 0.213 2.614 2.642 cp_fm_cholesky_invert 11 10.9 2.624 2.632 2.624 2.632 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.629 2.631 cp_fm_redistribute_end 48 14.0 1.311 2.606 1.312 2.607 cp_fm_diag_elpa_base 48 14.0 1.214 2.477 1.292 2.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.486 2.525 calculate_first_density_matrix 1 7.0 0.000 0.000 2.442 2.446 rs_pw_transfer 902 11.9 0.010 0.011 2.306 2.442 fft3d_ps 1111 14.6 1.064 1.099 2.363 2.382 grid_collocate_task_list 110 9.6 2.225 2.360 2.225 2.360 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.266 2.268 jit_kernel_multiply 12 15.8 1.236 2.215 1.236 2.215 potential_pw2rs 110 12.3 0.013 0.013 2.008 2.015 mp_alltoall_d11v 2046 13.8 1.817 1.992 1.817 1.992 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.684 1.716 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.598 1.700 cp_fm_cholesky_decompose 22 10.9 1.638 1.691 1.638 1.691 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.592 1.604 mp_sum_l 6514 12.8 0.874 1.578 0.874 1.578 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.522 1.536 acc_transpose_blocks 24660 15.4 0.104 0.106 1.509 1.533 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.866 1.438 mp_irecv_dv 62702 16.1 0.767 1.363 0.767 1.363 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.224 1.323 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=63.713000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.181818, yerr=10.911363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 830.595072E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.034 53.820 53.820 qs_mol_dyn_low 1 2.0 0.003 0.003 53.552 53.561 qs_forces 11 3.9 0.002 0.003 53.486 53.487 qs_energies 11 4.9 0.001 0.001 49.889 49.895 scf_env_do_scf 11 5.9 0.000 0.001 41.597 41.598 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 33.992 33.993 velocity_verlet 10 3.0 0.001 0.001 30.217 30.220 dbcsr_multiply_generic 2055 12.4 0.103 0.104 22.840 23.012 qs_scf_new_mos 99 7.5 0.001 0.001 20.071 20.142 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.070 20.141 ot_scf_mini 99 9.5 0.002 0.002 18.841 18.902 multiply_cannon 2055 13.4 0.245 0.253 17.543 18.654 multiply_cannon_loop 2055 14.4 0.323 0.337 16.222 16.477 rebuild_ks_matrix 110 8.3 0.000 0.000 11.361 11.403 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.361 11.403 ot_mini 99 10.5 0.001 0.001 10.234 10.297 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.114 10.151 multiply_cannon_multrec 8220 15.4 3.225 4.469 7.699 8.869 mp_waitall_1 106626 16.5 5.997 7.731 5.997 7.731 init_scf_loop 11 6.9 0.000 0.000 7.559 7.560 qs_ot_get_derivative 99 11.5 0.001 0.001 6.416 6.480 sum_up_and_integrate 110 10.3 0.080 0.082 6.108 6.123 integrate_v_rspace 110 11.3 0.003 0.003 6.028 6.042 prepare_preconditioner 11 7.9 0.000 0.000 5.952 5.958 make_preconditioner 11 8.9 0.000 0.000 5.952 5.958 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.543 5.613 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.500 5.514 calculate_rho_elec 110 8.6 0.115 0.115 5.500 5.514 dbcsr_mm_accdrv_process 17442 15.9 2.825 3.730 4.344 5.302 init_scf_run 11 5.9 0.000 0.001 5.208 5.208 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.208 5.208 qs_ot_get_p 110 10.4 0.001 0.001 4.681 4.758 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.122 4.530 make_m2s 4110 13.4 0.038 0.039 4.086 4.337 make_images 4110 14.4 0.635 0.694 3.956 4.210 ot_diis_step 99 11.5 0.012 0.012 3.800 3.800 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.711 3.767 apply_single 110 13.6 0.000 0.000 3.711 3.766 grid_integrate_task_list 110 12.3 3.376 3.465 3.376 3.465 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.377 3.380 pw_transfer 1331 11.6 0.065 0.070 3.165 3.174 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.081 3.082 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.058 3.071 multiply_cannon_sync_h2d 8220 15.4 2.909 2.990 2.909 2.990 cp_fm_cholesky_invert 11 10.9 2.830 2.834 2.830 2.834 make_images_data 4110 15.4 0.038 0.043 2.328 2.726 density_rs2pw 110 9.6 0.004 0.004 2.564 2.701 hybrid_alltoall_any 4261 16.3 0.200 0.866 2.286 2.678 wfi_extrapolate 11 7.9 0.001 0.001 2.670 2.670 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.658 2.659 fft_wrap_pw1pw2_140 451 13.1 0.212 0.217 2.639 2.656 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.643 2.644 calculate_dm_sparse 110 9.5 0.001 0.001 2.554 2.602 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.573 2.574 cp_fm_redistribute_end 48 14.0 0.651 2.549 0.655 2.549 cp_fm_diag_elpa_base 48 14.0 1.716 2.367 1.887 2.521 grid_collocate_task_list 110 9.6 2.330 2.497 2.330 2.497 calculate_first_density_matrix 1 7.0 0.000 0.000 2.453 2.454 fft3d_ps 1111 14.6 1.112 1.150 2.317 2.336 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.298 2.313 rs_pw_transfer 902 11.9 0.010 0.010 2.098 2.246 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.988 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.907 1.942 potential_pw2rs 110 12.3 0.015 0.016 1.864 1.867 jit_kernel_multiply 9 15.9 1.206 1.838 1.206 1.838 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.735 1.763 mp_alltoall_d11v 2046 13.8 1.597 1.707 1.597 1.707 cp_fm_cholesky_decompose 22 10.9 1.659 1.680 1.659 1.680 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.490 1.608 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.579 1.583 mp_allgather_i34 2055 14.4 0.504 1.564 0.504 1.564 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.523 1.536 dbcsr_complete_redistribute 325 12.2 0.580 0.593 1.428 1.515 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.480 1.350 qs_create_task_list 11 7.9 0.000 0.000 1.219 1.317 generate_qs_task_list 11 8.9 0.378 0.446 1.218 1.316 mp_irecv_dv 24056 15.7 0.456 1.308 0.456 1.308 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.646 1.232 mp_waitany 9240 13.8 1.039 1.181 1.039 1.181 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.140 1.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=53.820000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=782.272727, yerr=10.384349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 1.331519E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.052 84.371 84.372 qs_mol_dyn_low 1 2.0 0.003 0.003 84.010 84.019 qs_forces 11 3.9 0.033 0.033 83.943 83.943 qs_energies 11 4.9 0.001 0.001 79.901 79.903 scf_env_do_scf 11 5.9 0.000 0.001 70.138 70.138 velocity_verlet 10 3.0 0.001 0.001 54.282 54.288 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.038 42.039 dbcsr_multiply_generic 2055 12.4 0.118 0.120 28.361 28.501 init_scf_loop 11 6.9 0.000 0.000 28.026 28.027 prepare_preconditioner 11 7.9 0.000 0.000 26.093 26.106 make_preconditioner 11 8.9 0.000 0.000 26.093 26.106 qs_scf_new_mos 99 7.5 0.001 0.001 25.807 25.879 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.806 25.878 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.480 25.555 ot_scf_mini 99 9.5 0.002 0.002 24.054 24.118 multiply_cannon 2055 13.4 0.346 0.367 21.400 22.140 multiply_cannon_loop 2055 14.4 0.341 0.344 19.593 19.945 cp_fm_upper_to_full 70 14.2 12.727 18.038 12.727 18.038 ot_mini 99 10.5 0.001 0.001 13.470 13.528 rebuild_ks_matrix 110 8.3 0.000 0.001 13.047 13.125 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.047 13.124 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.869 11.939 dbcsr_complete_redistribute 325 12.2 1.064 1.096 7.238 10.284 multiply_cannon_multrec 8220 15.4 4.366 4.535 9.536 9.656 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.208 9.258 qs_ot_get_derivative 99 11.5 0.001 0.001 8.815 8.876 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.598 8.624 mp_waitall_1 87304 16.6 7.641 8.599 7.641 8.599 mp_alltoall_i22 605 13.7 5.224 8.276 5.224 8.276 sum_up_and_integrate 110 10.3 0.151 0.152 6.558 6.574 integrate_v_rspace 110 11.3 0.004 0.004 6.407 6.423 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.368 6.403 calculate_rho_elec 110 8.6 0.227 0.227 6.367 6.402 make_m2s 4110 13.4 0.043 0.043 5.191 5.711 init_scf_run 11 5.9 0.000 0.001 5.554 5.556 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.554 5.555 make_images 4110 14.4 0.878 0.927 5.004 5.523 qs_ot_get_p 110 10.4 0.001 0.001 5.417 5.492 dbcsr_mm_accdrv_process 11614 15.7 3.335 3.642 5.027 5.282 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.740 5.263 apply_single 110 13.6 0.000 0.000 4.740 5.262 cp_fm_cholesky_invert 11 10.9 5.234 5.238 5.234 5.238 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.713 4.965 ot_diis_step 99 11.5 0.015 0.016 4.637 4.637 multiply_cannon_sync_h2d 8220 15.4 3.952 3.957 3.952 3.957 qs_ot_p2m_diag 48 11.0 0.150 0.155 3.891 3.897 grid_integrate_task_list 110 12.3 3.654 3.715 3.654 3.715 pw_transfer 1331 11.6 0.074 0.074 3.663 3.675 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.623 3.623 hybrid_alltoall_any 4261 16.3 0.256 0.552 2.845 3.574 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.547 3.559 make_images_data 4110 15.4 0.041 0.044 2.844 3.464 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.452 3.453 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.827 3.292 wfi_extrapolate 11 7.9 0.001 0.001 3.196 3.196 calculate_dm_sparse 110 9.5 0.001 0.001 3.109 3.135 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.088 3.097 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.892 2.897 density_rs2pw 110 9.6 0.004 0.004 2.867 2.882 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.864 2.865 cp_fm_diag_elpa_base 48 14.0 2.343 2.528 2.863 2.863 fft3d_ps 1111 14.6 1.263 1.271 2.756 2.771 grid_collocate_task_list 110 9.6 2.624 2.646 2.624 2.646 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.346 2.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.343 2.372 calculate_first_density_matrix 1 7.0 0.000 0.000 2.257 2.258 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.167 2.230 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.094 2.151 rs_pw_transfer 902 11.9 0.010 0.011 2.050 2.097 mp_alltoall_d11v 2046 13.8 2.028 2.073 2.028 2.073 potential_pw2rs 110 12.3 0.021 0.022 2.005 2.012 cp_fm_cholesky_decompose 22 10.9 1.971 1.992 1.971 1.992 qs_create_task_list 11 7.9 0.000 0.000 1.894 1.939 generate_qs_task_list 11 8.9 0.737 0.792 1.894 1.939 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.770 1.824 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.780 1.788 jit_kernel_multiply 10 15.2 1.489 1.738 1.489 1.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=84.372000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1200.454545, yerr=55.565463 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 627.105792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456716E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459062E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762635464 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 1897022. MP_ISendRecv 48260 18752. MP_Wait 66280 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 199.574 199.575 qs_mol_dyn_low 1 2.0 0.003 0.003 199.202 199.217 qs_forces 11 3.9 0.003 0.003 199.117 199.118 qs_energies 11 4.9 0.035 0.047 193.673 193.683 scf_env_do_scf 11 5.9 0.001 0.001 177.404 177.408 scf_env_do_scf_inner_loop 116 6.6 0.002 0.007 156.908 156.909 dbcsr_multiply_generic 2485 12.5 0.172 0.176 122.369 123.307 velocity_verlet 10 3.0 0.001 0.001 119.817 119.818 qs_scf_new_mos 116 7.6 0.001 0.001 118.996 119.246 qs_scf_loop_do_ot 116 8.6 0.001 0.001 118.995 119.245 ot_scf_mini 116 9.6 0.003 0.003 112.475 112.705 multiply_cannon 2485 13.5 0.235 0.242 99.537 102.464 multiply_cannon_loop 2485 14.5 2.097 2.168 97.388 100.032 ot_mini 116 10.6 0.001 0.001 64.413 64.637 multiply_cannon_multrec 59640 15.5 32.794 34.580 41.125 42.980 qs_ot_get_derivative 116 11.6 0.001 0.001 39.769 40.004 rebuild_ks_matrix 127 8.3 0.001 0.001 32.708 33.089 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 32.707 33.088 mp_waitall_1 288940 16.2 27.802 31.297 27.802 31.297 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.412 29.755 multiply_cannon_sync_h2d 59640 15.5 27.140 29.252 27.140 29.252 qs_ot_get_p 127 10.4 0.001 0.001 26.403 26.583 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.106 24.671 apply_single 127 13.6 0.001 0.001 24.106 24.671 ot_diis_step 116 11.6 0.007 0.008 24.279 24.280 init_scf_loop 11 6.9 0.000 0.000 20.422 20.423 qs_ot_p2m_diag 82 11.4 0.076 0.090 19.788 19.899 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.210 18.374 multiply_cannon_metrocomm3 59640 15.5 0.110 0.114 15.291 17.754 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.152 17.154 prepare_preconditioner 11 7.9 0.000 0.000 15.847 15.873 make_preconditioner 11 8.9 0.000 0.000 15.847 15.873 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.088 15.255 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.403 14.406 cp_fm_redistribute_end 82 14.4 11.378 14.337 11.389 14.339 cp_fm_diag_elpa_base 82 14.4 2.910 14.060 2.940 14.165 make_m2s 4970 13.5 0.101 0.110 13.599 13.927 make_images 4970 14.5 0.401 0.419 13.421 13.759 sum_up_and_integrate 127 10.3 0.089 0.108 13.704 13.725 integrate_v_rspace 127 11.3 0.003 0.004 13.615 13.636 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.330 12.402 calculate_rho_elec 127 8.7 0.044 0.063 12.329 12.401 init_scf_run 11 5.9 0.000 0.001 12.109 12.110 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.109 12.110 cp_fm_cholesky_invert 11 10.9 9.037 9.045 9.037 9.045 mp_sum_l 7804 13.0 7.982 9.022 7.982 9.022 wfi_extrapolate 11 7.9 0.001 0.001 8.965 8.965 calculate_dm_sparse 127 9.5 0.001 0.001 8.319 8.462 dbcsr_mm_accdrv_process 123452 16.2 3.290 3.436 7.896 8.410 multiply_cannon_metrocomm1 59640 15.5 0.086 0.090 5.842 8.262 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.898 8.026 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.788 7.877 make_images_data 4970 15.5 0.069 0.076 6.732 7.675 grid_integrate_task_list 127 12.3 7.067 7.501 7.067 7.501 hybrid_alltoall_any 5155 16.4 0.288 2.232 5.918 7.061 density_rs2pw 127 9.7 0.006 0.007 6.196 7.059 pw_transfer 1535 11.6 0.074 0.104 6.678 6.957 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 6.475 6.725 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.605 6.612 rs_pw_transfer 1038 11.9 0.017 0.020 5.373 6.158 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.768 5.861 fft_wrap_pw1pw2_140 519 13.2 0.442 0.509 5.612 5.785 fft3d_ps 1281 14.7 2.074 2.554 5.275 5.476 mp_alltoall_d11v 2401 14.1 4.101 5.306 4.101 5.306 grid_collocate_task_list 127 9.7 4.685 5.201 4.685 5.201 cp_fm_cholesky_decompose 22 10.9 4.623 4.637 4.623 4.637 potential_pw2rs 127 12.3 0.009 0.010 4.282 4.307 mp_sum_d 4446 12.1 3.525 4.277 3.525 4.277 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=199.575000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.636364, yerr=7.074573 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/16/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 2.183246E+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 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 825.614336E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+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 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57203. MP_Allreduce 11252 946. MP_Sync 170 MP_Alltoall 1969 6322084. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 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 0.011 0.027 188.481 188.481 qs_mol_dyn_low 1 2.0 0.003 0.003 188.159 188.172 qs_forces 11 3.9 0.003 0.003 188.078 188.078 qs_energies 11 4.9 0.001 0.002 181.419 181.430 scf_env_do_scf 11 5.9 0.001 0.001 165.332 165.342 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.506 132.509 velocity_verlet 10 3.0 0.001 0.001 118.742 118.743 dbcsr_multiply_generic 2507 12.6 0.183 0.189 97.119 98.236 qs_scf_new_mos 117 7.6 0.001 0.001 94.276 94.802 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.275 94.801 ot_scf_mini 117 9.6 0.004 0.004 89.485 89.946 multiply_cannon 2507 13.6 0.478 0.529 77.373 81.613 multiply_cannon_loop 2507 14.6 1.255 1.298 74.102 76.651 ot_mini 117 10.6 0.001 0.001 49.730 50.240 mp_waitall_1 226760 16.4 24.571 38.932 24.571 38.932 multiply_cannon_multrec 30084 15.6 22.025 26.432 31.656 36.229 rebuild_ks_matrix 128 8.3 0.001 0.001 32.481 32.972 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.480 32.972 init_scf_loop 11 6.9 0.000 0.000 32.739 32.740 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.278 29.735 prepare_preconditioner 11 7.9 0.000 0.000 28.404 28.505 make_preconditioner 11 8.9 0.000 0.000 28.404 28.505 multiply_cannon_metrocomm3 30084 15.6 0.095 0.098 15.654 28.340 qs_ot_get_derivative 117 11.6 0.001 0.002 27.727 28.181 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.078 27.654 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.066 23.217 apply_single 128 13.6 0.001 0.001 22.066 23.216 qs_ot_get_p 128 10.4 0.001 0.001 21.537 22.080 ot_diis_step 117 11.6 0.014 0.015 21.828 21.830 multiply_cannon_sync_h2d 30084 15.6 19.344 21.600 19.344 21.600 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.773 16.806 cp_fm_cholesky_invert 11 10.9 16.595 16.607 16.595 16.607 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.638 15.640 make_m2s 5014 13.6 0.087 0.092 14.062 15.630 make_images 5014 14.6 1.160 1.341 13.856 15.425 sum_up_and_integrate 128 10.3 0.116 0.131 14.197 14.222 integrate_v_rspace 128 11.3 0.003 0.004 14.080 14.109 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.760 12.788 calculate_rho_elec 128 8.7 0.088 0.105 12.759 12.787 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.539 12.545 cp_fm_redistribute_end 83 14.4 7.315 12.466 7.327 12.467 cp_fm_diag_elpa_base 83 14.4 4.908 12.020 5.125 12.376 init_scf_run 11 5.9 0.000 0.001 11.354 11.355 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.353 11.355 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.905 11.242 multiply_cannon_metrocomm4 27577 15.6 0.097 0.112 3.754 10.615 make_images_data 5014 15.6 0.067 0.074 8.477 10.412 mp_irecv_dv 69486 16.3 3.561 10.236 3.561 10.236 dbcsr_mm_accdrv_process 62242 16.2 4.452 5.111 9.092 9.708 hybrid_alltoall_any 5200 16.5 0.341 1.498 7.290 9.654 wfi_extrapolate 11 7.9 0.001 0.001 8.322 8.322 pw_transfer 1547 11.6 0.085 0.104 7.581 7.660 grid_integrate_task_list 128 12.3 7.184 7.494 7.184 7.494 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.357 7.436 density_rs2pw 128 9.7 0.006 0.006 6.580 7.041 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.212 7.015 cp_fm_cholesky_decompose 22 10.9 6.917 7.001 6.917 7.001 calculate_dm_sparse 128 9.5 0.001 0.001 6.443 6.562 fft_wrap_pw1pw2_140 523 13.2 0.468 0.513 6.435 6.513 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.121 6.130 rs_pw_transfer 1046 11.9 0.014 0.016 5.471 5.892 fft3d_ps 1291 14.7 2.771 2.927 5.731 5.774 mp_sum_l 7870 13.0 3.903 5.683 3.903 5.683 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.262 5.410 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.329 5.398 grid_collocate_task_list 128 9.7 4.914 5.293 4.914 5.293 mp_allgather_i34 2507 14.6 1.842 4.734 1.842 4.734 potential_pw2rs 128 12.3 0.015 0.016 4.706 4.722 mp_alltoall_d11v 2415 14.1 4.032 4.431 4.032 4.431 mp_sum_d 4464 12.1 2.625 4.048 2.625 4.048 dbcsr_complete_redistribute 395 12.7 0.769 0.870 3.132 3.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.481000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 936.357888E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4089 57139. MP_Allreduce 11261 985. MP_Sync 168 MP_Alltoall 1700 9383497. MP_ISendRecv 15748 75008. MP_Wait 29528 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.116 0.285 173.997 173.998 qs_mol_dyn_low 1 2.0 0.003 0.004 173.369 173.392 qs_forces 11 3.9 0.003 0.005 173.253 173.260 qs_energies 11 4.9 0.001 0.003 166.762 166.771 scf_env_do_scf 11 5.9 0.001 0.001 151.271 151.272 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.451 116.452 velocity_verlet 10 3.0 0.004 0.012 110.998 111.000 dbcsr_multiply_generic 2485 12.5 0.178 0.183 81.161 82.354 qs_scf_new_mos 116 7.6 0.001 0.001 80.453 80.767 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.452 80.766 ot_scf_mini 116 9.6 0.003 0.004 76.370 76.748 multiply_cannon 2485 13.5 0.496 0.515 61.843 66.090 multiply_cannon_loop 2485 14.5 0.853 0.890 58.447 61.615 ot_mini 116 10.6 0.001 0.002 42.160 42.534 mp_waitall_1 176908 16.5 25.021 34.795 25.021 34.795 init_scf_loop 11 6.9 0.000 0.002 34.722 34.725 prepare_preconditioner 11 7.9 0.000 0.000 30.693 30.748 make_preconditioner 11 8.9 0.000 0.001 30.692 30.748 rebuild_ks_matrix 127 8.3 0.001 0.001 29.801 30.251 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.020 29.800 30.251 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.367 29.739 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.862 27.273 multiply_cannon_metrocomm3 19880 15.5 0.057 0.061 15.209 25.139 multiply_cannon_multrec 19880 15.5 13.317 16.394 22.042 25.074 qs_ot_get_derivative 116 11.6 0.001 0.002 22.636 23.025 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.588 20.658 apply_single 127 13.6 0.001 0.001 19.588 20.658 qs_ot_get_p 127 10.4 0.007 0.025 19.690 20.168 ot_diis_step 116 11.6 0.018 0.020 19.423 19.424 multiply_cannon_sync_h2d 19880 15.5 14.263 15.908 14.263 15.908 make_m2s 4970 13.5 0.079 0.087 14.428 15.562 qs_ot_p2m_diag 82 11.4 0.267 0.313 15.459 15.466 make_images 4970 14.5 1.170 1.258 14.199 15.331 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.471 14.477 cp_fm_cholesky_invert 11 10.9 14.320 14.328 14.320 14.328 sum_up_and_integrate 127 10.3 0.133 0.145 13.914 13.938 integrate_v_rspace 127 11.3 0.003 0.004 13.780 13.809 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.783 12.829 calculate_rho_elec 127 8.7 0.131 0.145 12.782 12.828 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.344 11.345 cp_fm_redistribute_end 82 14.4 4.296 11.287 4.309 11.289 cp_fm_diag_elpa_base 82 14.4 6.559 10.675 6.961 11.202 init_scf_run 11 5.9 0.000 0.001 10.489 10.490 scf_env_initial_rho_setup 11 6.9 0.000 0.002 10.488 10.489 make_images_data 4970 15.5 0.060 0.068 8.912 10.384 hybrid_alltoall_any 5155 16.4 0.428 1.947 7.879 9.718 multiply_cannon_metrocomm4 17395 15.5 0.063 0.074 3.429 9.216 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.796 9.093 mp_irecv_dv 49801 16.2 3.307 8.975 3.307 8.975 dbcsr_mm_accdrv_process 41158 16.2 4.494 5.162 8.181 8.309 pw_transfer 1535 11.6 0.084 0.102 7.627 7.736 grid_integrate_task_list 127 12.3 7.269 7.608 7.269 7.608 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.406 7.522 cp_fm_upper_to_full 104 14.5 5.727 7.470 5.727 7.470 wfi_extrapolate 11 7.9 0.003 0.019 7.387 7.387 cp_fm_cholesky_decompose 22 10.9 7.274 7.296 7.274 7.296 density_rs2pw 127 9.7 0.006 0.006 6.309 6.881 fft_wrap_pw1pw2_140 519 13.2 0.475 0.524 6.534 6.656 dbcsr_complete_redistribute 393 12.7 1.166 1.191 4.534 6.254 calculate_dm_sparse 127 9.5 0.001 0.001 5.792 5.929 fft3d_ps 1281 14.7 2.675 2.880 5.686 5.763 grid_collocate_task_list 127 9.7 5.019 5.530 5.019 5.530 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.458 5.463 rs_pw_transfer 1038 11.9 0.013 0.014 4.875 5.421 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.690 5.278 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.364 5.085 mp_allgather_i34 2485 14.5 1.925 5.049 1.925 5.049 mp_alltoall_d11v 2401 14.1 4.165 4.975 4.165 4.975 mp_sum_l 7804 13.0 3.186 4.716 3.186 4.716 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.573 4.706 potential_pw2rs 127 12.3 0.020 0.022 4.376 4.388 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.305 4.011 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.960 3.989 mp_alltoall_i22 712 14.1 1.955 3.901 1.955 3.901 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.738 3.740 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.447 3.493 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.998000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=886.818182, yerr=11.432157 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/18/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 4.320341E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.154437E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837747920 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4025 58028. MP_Allreduce 11101 1072. MP_Sync 168 MP_Alltoall 1700 12496357. MP_ISendRecv 11684 75008. MP_Wait 28114 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 185.325 185.326 qs_mol_dyn_low 1 2.0 0.003 0.005 184.958 184.984 qs_forces 11 3.9 0.008 0.045 184.845 184.850 qs_energies 11 4.9 0.003 0.018 177.762 177.775 scf_env_do_scf 11 5.9 0.001 0.001 161.231 161.244 velocity_verlet 10 3.0 0.001 0.002 122.546 122.551 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.592 114.593 qs_scf_new_mos 116 7.6 0.001 0.001 79.735 80.057 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.734 80.056 dbcsr_multiply_generic 2485 12.5 0.187 0.192 78.698 79.563 ot_scf_mini 116 9.6 0.003 0.004 75.295 75.601 multiply_cannon 2485 13.5 0.555 0.587 54.256 57.711 multiply_cannon_loop 2485 14.5 1.168 1.202 50.554 52.609 init_scf_loop 11 6.9 0.000 0.002 46.520 46.521 prepare_preconditioner 11 7.9 0.000 0.000 42.500 42.521 make_preconditioner 11 8.9 0.000 0.001 42.500 42.521 ot_mini 116 10.6 0.001 0.002 41.825 42.120 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.025 41.130 multiply_cannon_multrec 29820 15.5 13.963 19.282 25.880 30.956 rebuild_ks_matrix 127 8.3 0.001 0.001 28.580 28.832 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.579 28.831 mp_waitall_1 152434 16.5 17.339 26.409 17.339 26.409 qs_ks_update_qs_env 127 7.6 0.001 0.001 25.819 26.040 qs_ot_get_derivative 116 11.6 0.001 0.002 22.371 22.675 make_m2s 4970 13.5 0.093 0.097 20.111 21.309 make_images 4970 14.5 1.931 2.272 19.810 21.008 qs_ot_get_p 127 10.4 0.001 0.002 19.814 20.103 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.836 19.445 apply_single 127 13.6 0.001 0.001 18.835 19.444 ot_diis_step 116 11.6 0.018 0.020 19.324 19.325 cp_fm_upper_to_full 104 14.7 11.262 16.690 11.262 16.690 cp_fm_cholesky_invert 11 10.9 16.131 16.140 16.131 16.140 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.732 15.785 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.325 15.035 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.480 14.481 sum_up_and_integrate 127 10.3 0.140 0.153 13.758 13.784 integrate_v_rspace 127 11.3 0.004 0.004 13.617 13.647 dbcsr_complete_redistribute 393 12.7 1.504 1.632 9.130 12.985 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.804 12.845 calculate_rho_elec 127 8.7 0.174 0.189 12.804 12.845 make_images_data 4970 15.5 0.063 0.068 10.920 12.764 multiply_cannon_sync_h2d 29820 15.5 11.683 12.539 11.683 12.539 dbcsr_mm_accdrv_process 61748 16.2 7.415 8.297 11.498 12.034 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.781 11.607 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.324 11.326 hybrid_alltoall_any 5155 16.4 0.520 2.186 9.621 11.294 cp_fm_redistribute_end 82 14.4 1.960 11.257 1.975 11.263 cp_fm_diag_elpa_base 82 14.4 8.669 10.631 9.256 11.150 init_scf_run 11 5.9 0.000 0.001 10.620 10.622 scf_env_initial_rho_setup 11 6.9 0.005 0.007 10.619 10.621 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.453 10.180 mp_alltoall_i22 712 14.1 5.690 9.454 5.690 9.454 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.212 9.433 grid_integrate_task_list 127 12.3 7.494 7.801 7.494 7.801 cp_fm_cholesky_decompose 22 10.9 7.574 7.675 7.574 7.675 pw_transfer 1535 11.6 0.084 0.098 7.594 7.671 wfi_extrapolate 11 7.9 0.001 0.002 7.471 7.471 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.372 7.454 multiply_cannon_metrocomm4 24850 15.5 0.075 0.084 2.801 6.842 fft_wrap_pw1pw2_140 519 13.2 0.478 0.484 6.524 6.608 mp_irecv_dv 75445 16.2 2.658 6.584 2.658 6.584 density_rs2pw 127 9.7 0.005 0.006 6.039 6.311 calculate_dm_sparse 127 9.5 0.001 0.001 6.182 6.289 fft3d_ps 1281 14.7 2.774 2.876 5.615 5.694 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.386 5.418 grid_collocate_task_list 127 9.7 5.170 5.410 5.170 5.410 mp_alltoall_d11v 2401 14.1 4.660 5.171 4.660 5.171 rs_pw_transfer 1038 11.9 0.013 0.015 4.433 4.727 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.361 4.452 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.342 4.436 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.396 4.397 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.123 4.183 potential_pw2rs 127 12.3 0.022 0.023 4.112 4.124 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.326000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1090.909091, yerr=19.180741 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/19/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 5.865088E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.497051E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838210. MP_ISendRecv 7680 122880. MP_Wait 19962 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.039 169.299 169.299 qs_mol_dyn_low 1 2.0 0.003 0.003 168.923 168.936 qs_forces 11 3.9 0.003 0.003 168.821 168.828 qs_energies 11 4.9 0.001 0.001 161.581 161.587 scf_env_do_scf 11 5.9 0.001 0.001 144.448 144.460 velocity_verlet 10 3.0 0.001 0.001 110.918 110.922 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 109.137 109.139 qs_scf_new_mos 117 7.6 0.001 0.001 74.010 74.130 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.009 74.130 dbcsr_multiply_generic 2507 12.6 0.180 0.186 73.629 73.986 ot_scf_mini 117 9.6 0.004 0.004 69.594 69.701 multiply_cannon 2507 13.6 0.580 0.614 54.214 57.858 multiply_cannon_loop 2507 14.6 0.449 0.460 49.538 50.208 ot_mini 117 10.6 0.001 0.001 39.266 39.389 init_scf_loop 11 6.9 0.000 0.000 35.161 35.164 mp_waitall_1 129618 16.6 25.535 32.934 25.535 32.934 prepare_preconditioner 11 7.9 0.000 0.000 31.370 31.404 make_preconditioner 11 8.9 0.000 0.000 31.370 31.404 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.261 29.500 rebuild_ks_matrix 128 8.3 0.001 0.001 28.209 28.302 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 28.209 28.301 qs_ks_update_qs_env 128 7.6 0.001 0.001 25.750 25.837 multiply_cannon_multrec 10028 15.6 10.474 14.397 17.816 20.985 ot_diis_step 117 11.6 0.019 0.020 19.741 19.742 qs_ot_get_derivative 117 11.6 0.001 0.002 19.458 19.568 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.374 19.562 apply_single 128 13.6 0.001 0.001 19.374 19.561 multiply_cannon_metrocomm3 10028 15.6 0.022 0.023 12.362 19.097 make_m2s 5014 13.6 0.066 0.070 15.849 18.210 cp_fm_cholesky_invert 11 10.9 17.919 17.925 17.919 17.925 make_images 5014 14.6 2.309 2.840 15.545 17.910 qs_ot_get_p 128 10.4 0.001 0.001 17.534 17.682 sum_up_and_integrate 128 10.3 0.180 0.190 13.873 13.922 qs_ot_p2m_diag 83 11.4 0.495 0.500 13.875 13.891 integrate_v_rspace 128 11.3 0.004 0.004 13.693 13.750 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.941 12.983 calculate_rho_elec 128 8.7 0.258 0.269 12.941 12.982 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.753 12.754 make_images_data 5014 15.6 0.053 0.059 9.655 12.123 multiply_cannon_sync_h2d 10028 15.6 11.623 11.996 11.623 11.996 hybrid_alltoall_any 5200 16.5 0.814 3.583 9.449 11.911 init_scf_run 11 5.9 0.000 0.001 10.342 10.343 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.342 10.342 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.762 9.766 cp_fm_diag_elpa_base 83 14.4 9.523 9.599 9.759 9.762 grid_integrate_task_list 128 12.3 7.750 8.052 7.750 8.052 cp_fm_cholesky_decompose 22 10.9 7.889 7.987 7.889 7.987 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.810 7.892 dbcsr_mm_accdrv_process 20762 16.1 2.621 3.453 6.973 7.582 pw_transfer 1547 11.6 0.083 0.090 7.557 7.572 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.336 7.355 wfi_extrapolate 11 7.9 0.001 0.001 7.302 7.302 mp_allgather_i34 2507 14.6 2.877 7.077 2.877 7.077 multiply_cannon_metrocomm1 10028 15.6 0.029 0.030 4.106 6.688 fft_wrap_pw1pw2_140 523 13.2 0.500 0.520 6.468 6.492 calculate_dm_sparse 128 9.5 0.001 0.001 6.208 6.279 density_rs2pw 128 9.7 0.005 0.006 5.770 6.105 grid_collocate_task_list 128 9.7 5.484 5.795 5.484 5.795 fft3d_ps 1291 14.7 2.722 2.801 5.498 5.525 dbcsr_complete_redistribute 395 12.7 2.119 2.275 5.146 5.518 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.250 5.250 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.127 5.141 mp_alltoall_d11v 2415 14.1 4.606 5.121 4.606 5.121 multiply_cannon_metrocomm4 7521 15.6 0.024 0.026 1.862 4.445 mp_irecv_dv 28860 15.9 1.826 4.372 1.826 4.372 rs_pw_transfer 1046 11.9 0.012 0.013 3.997 4.353 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.060 4.089 potential_pw2rs 128 12.3 0.027 0.028 3.980 3.996 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.545 3.832 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.706 3.739 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.354 3.646 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.528 3.600 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.423 3.453 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.299000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1404.363636, yerr=45.419805 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 11.785519E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.080634E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591807936 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 58746. MP_Allreduce 11072 1512. MP_Sync 87 MP_Alltoall 1724 36993717. MP_ISendRecv 3612 218624. MP_Wait 11682 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.048 288.416 288.417 qs_mol_dyn_low 1 2.0 0.003 0.003 287.809 287.821 qs_forces 11 3.9 0.040 0.041 287.717 287.720 qs_energies 11 4.9 0.001 0.002 279.128 279.137 scf_env_do_scf 11 5.9 0.001 0.001 257.363 257.375 velocity_verlet 10 3.0 0.001 0.001 208.925 208.932 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.675 133.676 init_scf_loop 11 6.9 0.000 0.000 123.436 123.439 prepare_preconditioner 11 7.9 0.000 0.000 118.806 118.834 make_preconditioner 11 8.9 0.000 0.000 118.806 118.834 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.207 115.936 qs_scf_new_mos 118 7.6 0.001 0.001 91.546 91.622 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.545 91.621 ot_scf_mini 118 9.6 0.004 0.004 86.714 86.740 dbcsr_multiply_generic 2527 12.6 0.214 0.221 84.544 85.119 cp_fm_upper_to_full 105 14.8 52.566 75.082 52.566 75.082 multiply_cannon 2527 13.6 0.711 0.789 59.314 60.421 multiply_cannon_loop 2527 14.6 0.476 0.482 55.337 56.687 ot_mini 118 10.6 0.001 0.001 45.251 45.294 dbcsr_complete_redistribute 395 12.7 3.997 4.049 29.199 41.843 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.848 38.543 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.552 36.056 mp_alltoall_i22 718 14.1 21.348 34.205 21.348 34.205 rebuild_ks_matrix 129 8.3 0.001 0.001 33.583 33.629 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.583 33.628 cp_fm_cholesky_invert 11 10.9 33.412 33.418 33.412 33.418 mp_waitall_1 106306 16.7 28.859 32.745 28.859 32.745 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.369 31.413 qs_ot_get_p 129 10.4 0.001 0.001 25.739 25.815 qs_ot_get_derivative 118 11.6 0.002 0.002 24.273 24.297 make_m2s 5054 13.6 0.076 0.078 20.547 21.784 qs_ot_p2m_diag 83 11.4 0.877 0.882 21.716 21.744 make_images 5054 14.6 3.831 3.973 20.067 21.307 ot_diis_step 118 11.6 0.022 0.023 20.938 20.939 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.196 20.395 apply_single 129 13.6 0.001 0.001 20.196 20.395 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.997 19.998 multiply_cannon_metrocomm3 10108 15.6 0.023 0.023 18.786 19.980 multiply_cannon_multrec 10108 15.6 10.615 12.344 18.161 18.214 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.818 16.820 cp_fm_diag_elpa_base 83 14.4 12.515 14.081 16.815 16.816 multiply_cannon_sync_h2d 10108 15.6 15.782 15.828 15.782 15.828 sum_up_and_integrate 129 10.3 0.323 0.324 15.671 15.770 integrate_v_rspace 129 11.3 0.004 0.004 15.348 15.445 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.983 15.002 calculate_rho_elec 129 8.7 0.487 0.488 14.982 15.001 hybrid_alltoall_any 5240 16.5 1.310 3.060 11.344 13.312 make_images_data 5054 15.6 0.061 0.065 11.199 13.271 init_scf_run 11 5.9 0.000 0.001 11.829 11.829 scf_env_initial_rho_setup 11 6.9 0.003 0.004 11.828 11.829 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.361 9.381 dbcsr_mm_accdrv_process 20926 16.1 3.809 5.738 7.307 9.151 cp_fm_cholesky_decompose 22 10.9 8.865 8.892 8.865 8.892 grid_integrate_task_list 129 12.3 8.601 8.780 8.601 8.780 wfi_extrapolate 11 7.9 0.001 0.001 8.633 8.633 pw_transfer 1559 11.6 0.091 0.092 8.290 8.300 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.055 8.065 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.944 7.944 fft_wrap_pw1pw2_140 527 13.2 0.543 0.545 7.147 7.161 mp_alltoall_d11v 2423 14.1 6.874 7.006 6.874 7.006 calculate_dm_sparse 129 9.5 0.001 0.001 6.668 6.737 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.509 6.575 grid_collocate_task_list 129 9.7 6.386 6.424 6.386 6.424 fft3d_ps 1301 14.7 2.777 2.781 6.083 6.093 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.014 6.065 density_rs2pw 129 9.7 0.005 0.005 5.994 6.022 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.417000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2722.090909, yerr=179.596241 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 1.252749E+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 6496740. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.033 84.760 84.761 qs_energies 1 2.0 0.000 0.000 84.232 84.246 ls_scf 1 3.0 0.000 0.000 83.337 83.351 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.572 72.764 multiply_cannon 111 7.7 0.017 0.020 55.802 57.191 multiply_cannon_loop 111 8.7 0.212 0.225 52.416 54.022 ls_scf_main 1 4.0 0.000 0.000 52.148 52.148 density_matrix_trs4 2 5.0 0.002 0.003 46.675 46.782 ls_scf_init_scf 1 4.0 0.000 0.000 28.148 28.149 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.088 27.149 mp_waitall_1 11316 10.9 22.261 25.690 22.261 25.690 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.002 25.024 multiply_cannon_multrec 2664 9.7 8.193 8.903 15.534 17.195 multiply_cannon_sync_h2d 2664 9.7 13.639 15.992 13.639 15.992 make_m2s 222 7.7 0.008 0.011 12.999 13.466 make_images 222 8.7 0.099 0.110 12.977 13.446 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.482 12.825 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.523 8.454 make_images_data 222 9.7 0.004 0.005 7.576 8.259 hybrid_alltoall_any 227 10.6 0.215 1.837 6.512 8.052 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.646 6.960 7.885 dbcsr_mm_accdrv_process_sort 4760 11.4 6.248 7.118 6.248 7.118 calculate_norms 4752 9.8 5.541 6.197 5.541 6.197 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.050 5.207 mp_sum_l 807 5.4 3.243 5.078 3.243 5.078 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.442 3.891 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.060 3.809 mp_irecv_dv 6231 10.9 2.042 3.781 2.042 3.781 make_images_sizes 222 9.7 0.000 0.000 0.746 3.605 mp_alltoall_i44 222 10.7 0.746 3.605 0.746 3.605 arnoldi_extremal 4 6.8 0.000 0.000 3.195 3.222 arnoldi_normal_ev 4 7.8 0.001 0.003 3.194 3.222 build_subspace 16 8.4 0.009 0.012 3.099 3.101 ls_scf_post 1 4.0 0.000 0.000 3.041 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.859 2.899 dbcsr_special_finalize 555 9.7 0.005 0.006 2.324 2.692 dbcsr_merge_single_wm 555 10.7 0.459 0.585 2.316 2.685 make_images_pack 222 9.7 2.206 2.632 2.208 2.634 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.307 2.550 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.461 2.068 2.463 dbcsr_sort_data 658 11.4 2.117 2.441 2.117 2.441 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.214 2.323 buffer_matrices_ensure_size 222 8.7 1.745 2.052 1.745 2.052 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.719 1.720 rebuild_ks_matrix 3 7.3 0.000 0.000 1.710 1.711 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.710 1.711 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.761000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 2.122650E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.098 91.470 91.471 qs_energies 1 2.0 0.000 0.000 90.957 90.961 ls_scf 1 3.0 0.000 0.000 89.651 89.654 dbcsr_multiply_generic 111 6.7 0.015 0.015 75.796 76.198 multiply_cannon 111 7.7 0.026 0.033 53.307 57.309 ls_scf_main 1 4.0 0.000 0.000 55.368 55.377 multiply_cannon_loop 111 8.7 0.116 0.122 50.016 53.719 density_matrix_trs4 2 5.0 0.002 0.003 49.782 49.984 ls_scf_init_scf 1 4.0 0.000 0.000 30.767 30.768 mp_waitall_1 9246 10.9 21.356 30.463 21.356 30.463 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.605 29.728 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.198 27.214 multiply_cannon_multrec 1332 9.7 13.132 16.443 22.392 26.810 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.739 20.867 make_m2s 222 7.7 0.006 0.007 15.622 16.386 make_images 222 8.7 1.576 1.938 15.593 16.358 dbcsr_mm_accdrv_process 4041 10.4 0.282 0.447 8.855 10.414 make_images_data 222 9.7 0.004 0.004 9.005 10.028 dbcsr_mm_accdrv_process_sort 4041 11.4 8.443 9.967 8.443 9.967 hybrid_alltoall_any 227 10.6 0.518 2.440 8.357 9.520 mp_sum_l 807 5.4 5.577 8.998 5.577 8.998 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.209 7.761 mp_irecv_dv 3311 11.0 3.190 7.711 3.190 7.711 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.350 7.188 calculate_norms 2376 9.8 5.993 6.693 5.993 6.693 multiply_cannon_sync_h2d 1332 9.7 4.829 5.947 4.829 5.947 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.990 5.224 arnoldi_extremal 4 6.8 0.000 0.000 4.660 4.677 arnoldi_normal_ev 4 7.8 0.001 0.005 4.660 4.677 build_subspace 16 8.4 0.014 0.021 4.412 4.414 ls_scf_post 1 4.0 0.000 0.000 3.516 3.521 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.174 3.402 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.339 dbcsr_matrix_vector_mult_local 304 10.0 2.781 3.269 2.783 3.271 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.233 2.592 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.496 2.590 mp_allgather_i34 111 8.7 0.990 2.511 0.990 2.511 make_images_pack 222 9.7 2.025 2.384 2.027 2.386 dbcsr_sort_data 436 11.2 1.838 2.089 1.838 2.089 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.471000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1768.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 2.761552E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.149 95.111 95.112 qs_energies 1 2.0 0.000 0.000 94.437 94.470 ls_scf 1 3.0 0.002 0.017 93.051 93.073 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.792 78.067 ls_scf_main 1 4.0 0.004 0.036 58.310 58.315 multiply_cannon 111 7.7 0.036 0.063 53.256 57.395 multiply_cannon_loop 111 8.7 0.100 0.107 49.683 54.547 density_matrix_trs4 2 5.0 0.002 0.003 52.423 52.591 mp_waitall_1 7374 11.0 24.515 34.673 24.515 34.673 ls_scf_init_scf 1 4.0 0.000 0.001 31.156 31.157 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.908 30.010 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.500 27.514 multiply_cannon_multrec 888 9.7 12.530 15.299 21.062 24.436 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.349 23.936 make_m2s 222 7.7 0.006 0.007 17.388 18.630 make_images 222 8.7 1.969 2.267 17.350 18.590 hybrid_alltoall_any 227 10.6 0.622 2.870 9.571 11.071 make_images_data 222 9.7 0.003 0.004 9.922 11.042 mp_sum_l 807 5.4 5.665 9.357 5.665 9.357 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.417 8.081 9.294 dbcsr_mm_accdrv_process_sort 3754 11.4 7.710 8.877 7.710 8.877 multiply_cannon_sync_h2d 888 9.7 6.050 7.748 6.050 7.748 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.398 7.508 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.482 7.355 mp_irecv_dv 2335 11.1 2.466 7.296 2.466 7.296 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.864 7.168 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.931 5.173 arnoldi_extremal 4 6.8 0.000 0.001 5.109 5.127 arnoldi_normal_ev 4 7.8 0.001 0.005 5.109 5.127 build_subspace 16 8.4 0.014 0.020 4.801 4.814 calculate_norms 1584 9.8 4.250 4.611 4.250 4.611 mp_allgather_i34 111 8.7 1.409 3.895 1.409 3.895 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.472 3.801 dbcsr_matrix_vector_mult_local 304 10.0 3.057 3.630 3.058 3.631 ls_scf_post 1 4.0 0.003 0.024 3.583 3.593 ls_scf_store_result 1 5.0 0.000 0.000 3.312 3.412 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.743 2.857 make_images_sizes 222 9.7 0.000 0.000 1.173 2.304 mp_alltoall_i44 222 10.7 1.173 2.303 1.173 2.303 dbcsr_sort_data 325 11.1 1.857 2.167 1.857 2.167 make_images_pack 222 9.7 1.810 2.128 1.813 2.131 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.915 1.918 dbcsr_data_release 9322 10.9 1.286 1.913 1.286 1.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.112000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 3.332436E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.155 96.695 96.696 qs_energies 1 2.0 0.000 0.000 95.957 95.964 ls_scf 1 3.0 0.000 0.002 94.224 94.229 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.172 78.394 ls_scf_main 1 4.0 0.000 0.002 58.608 58.609 multiply_cannon 111 7.7 0.049 0.159 51.581 55.529 density_matrix_trs4 2 5.0 0.002 0.003 52.597 52.692 multiply_cannon_loop 111 8.7 0.114 0.128 46.591 49.456 ls_scf_init_scf 1 4.0 0.000 0.002 32.381 32.382 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.258 31.312 mp_waitall_1 6438 11.0 22.671 29.862 22.671 29.862 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.787 28.800 multiply_cannon_multrec 1332 9.7 14.237 17.140 22.120 25.708 make_m2s 222 7.7 0.007 0.008 21.128 22.444 make_images 222 8.7 3.137 3.611 21.078 22.396 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.216 17.006 make_images_data 222 9.7 0.004 0.005 11.795 13.392 hybrid_alltoall_any 227 10.6 0.798 3.821 11.177 12.740 dbcsr_mm_accdrv_process 3641 10.4 0.228 0.412 7.515 9.028 dbcsr_mm_accdrv_process_sort 3641 11.4 7.141 8.613 7.141 8.613 mp_sum_l 807 5.4 3.880 6.696 3.880 6.696 multiply_cannon_sync_h2d 1332 9.7 5.536 6.202 5.536 6.202 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.083 6.043 mp_irecv_dv 3229 10.9 2.061 5.978 2.061 5.978 arnoldi_extremal 4 6.8 0.000 0.001 5.244 5.255 arnoldi_normal_ev 4 7.8 0.001 0.004 5.244 5.255 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.928 5.237 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.488 4.980 build_subspace 16 8.4 0.014 0.021 4.906 4.914 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.521 4.708 calculate_norms 2376 9.8 4.199 4.600 4.199 4.600 mp_allgather_i34 111 8.7 2.111 4.384 2.111 4.384 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.592 3.933 dbcsr_matrix_vector_mult_local 304 10.0 3.202 3.727 3.204 3.728 dbcsr_sort_data 658 11.4 3.074 3.404 3.074 3.404 ls_scf_post 1 4.0 0.000 0.001 3.235 3.242 dbcsr_special_finalize 555 9.7 0.006 0.007 2.820 3.211 dbcsr_merge_single_wm 555 10.7 0.536 0.661 2.812 3.203 ls_scf_store_result 1 5.0 0.000 0.000 2.983 3.040 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.905 2.976 dbcsr_data_release 10477 10.7 1.600 2.401 1.600 2.401 dbcsr_finalize 304 7.8 0.049 0.061 1.804 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.696000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2702.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 4.641989E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.052 98.729 98.730 qs_energies 1 2.0 0.000 0.000 97.978 97.985 ls_scf 1 3.0 0.000 0.000 96.082 96.088 dbcsr_multiply_generic 111 6.7 0.017 0.017 77.943 78.128 ls_scf_main 1 4.0 0.000 0.000 61.959 61.959 multiply_cannon 111 7.7 0.092 0.160 55.324 60.875 density_matrix_trs4 2 5.0 0.002 0.003 54.976 55.057 multiply_cannon_loop 111 8.7 0.069 0.076 50.928 52.474 mp_waitall_1 5481 11.0 26.712 31.627 26.712 31.627 ls_scf_init_scf 1 4.0 0.000 0.000 30.553 30.555 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.380 29.419 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.219 27.228 multiply_cannon_multrec 444 9.7 13.917 16.444 20.979 22.705 make_m2s 222 7.7 0.004 0.005 17.828 20.200 make_images 222 8.7 3.724 4.421 17.766 20.140 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.069 16.584 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.413 14.408 make_images_data 222 9.7 0.003 0.004 10.032 12.439 hybrid_alltoall_any 227 10.6 0.790 3.753 9.867 12.253 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.339 6.763 7.907 dbcsr_mm_accdrv_process_sort 3003 11.4 6.449 7.561 6.449 7.561 multiply_cannon_sync_h2d 444 9.7 6.548 7.457 6.548 7.457 mp_allgather_i34 111 8.7 2.632 7.023 2.632 7.023 arnoldi_extremal 4 6.8 0.000 0.000 5.773 5.783 arnoldi_normal_ev 4 7.8 0.002 0.005 5.773 5.783 build_subspace 16 8.4 0.015 0.020 5.384 5.392 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.564 4.691 mp_sum_l 807 5.4 2.828 4.511 2.828 4.511 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.712 4.376 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.156 4.360 mp_irecv_dv 1241 11.2 1.691 4.349 1.691 4.349 dbcsr_matrix_vector_mult_local 304 10.0 3.691 4.170 3.693 4.172 calculate_norms 792 9.8 3.563 3.687 3.563 3.687 ls_scf_post 1 4.0 0.000 0.000 3.571 3.577 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.378 3.482 make_images_sizes 222 9.7 0.000 0.000 1.144 3.431 mp_alltoall_i44 222 10.7 1.144 3.431 1.144 3.431 ls_scf_store_result 1 5.0 0.000 0.000 3.354 3.401 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.944 3.387 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.264 dbcsr_merge_all 275 8.9 0.473 0.536 2.046 2.100 dbcsr_data_release 10123 10.8 1.333 1.992 1.333 1.992 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.730000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3660.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/ee6c3aafa848d020ce4c9611ccfd86bd864aedfa_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 8.763326E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.076 0.096 107.528 107.529 qs_energies 1 2.0 0.000 0.000 106.129 106.144 ls_scf 1 3.0 0.000 0.000 103.227 103.241 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.502 77.616 ls_scf_main 1 4.0 0.000 0.000 65.773 65.774 density_matrix_trs4 2 5.0 0.002 0.003 56.953 57.009 multiply_cannon 111 7.7 0.158 0.279 49.907 51.808 multiply_cannon_loop 111 8.7 0.068 0.070 46.420 47.432 ls_scf_init_scf 1 4.0 0.000 0.000 33.803 33.804 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.411 32.429 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.604 29.613 mp_waitall_1 4569 11.1 22.191 26.171 22.191 26.171 make_m2s 222 7.7 0.005 0.005 23.946 24.970 make_images 222 8.7 4.588 4.976 23.840 24.862 multiply_cannon_multrec 444 9.7 17.921 18.578 22.539 23.224 make_images_data 222 9.7 0.003 0.003 13.167 15.600 hybrid_alltoall_any 227 10.6 1.660 3.616 12.944 15.577 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.430 11.002 multiply_cannon_sync_h2d 444 9.7 8.847 8.894 8.847 8.894 arnoldi_extremal 4 6.8 0.000 0.000 7.304 7.313 arnoldi_normal_ev 4 7.8 0.003 0.009 7.304 7.313 build_subspace 16 8.4 0.026 0.036 6.757 6.768 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.441 5.580 dbcsr_matrix_vector_mult_local 304 10.0 5.046 5.320 5.048 5.322 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.987 5.257 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.797 4.883 dbcsr_mm_accdrv_process 1814 10.4 0.232 0.321 4.451 4.579 dbcsr_mm_accdrv_process_sort 1814 11.4 4.150 4.281 4.150 4.281 ls_scf_post 1 4.0 0.000 0.000 3.651 3.665 mp_allgather_i34 111 8.7 1.148 3.617 1.148 3.617 make_images_sizes 222 9.7 0.000 0.000 1.453 3.550 mp_alltoall_i44 222 10.7 1.452 3.550 1.452 3.550 ls_scf_store_result 1 5.0 0.000 0.000 3.403 3.414 calculate_norms 792 9.8 3.240 3.283 3.240 3.283 dbcsr_finalize 304 7.8 0.082 0.089 3.083 3.135 dbcsr_merge_all 275 8.9 0.892 0.915 2.869 2.912 dbcsr_complete_redistribute 5 7.6 1.438 1.480 2.775 2.906 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.872 2.872 dbcsr_data_release 12724 10.6 2.320 2.842 2.320 2.842 matrix_ls_to_qs 2 6.0 0.000 0.000 2.422 2.553 dbcsr_sort_data 325 11.1 2.438 2.497 2.438 2.497 dbcsr_new_transposed 4 7.5 0.243 0.251 2.260 2.280 dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.196 2.236 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.132 2.204 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.183 2.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.529000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6975.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: ee6c3aafa848d020ce4c9611ccfd86bd864aedfa Summary: empty Status: OK