=== 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: 03f49e929a9b59d649a46b53e7c9bb64b5fcf450 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (31.05.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/01 job id: 47079942 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/02 job id: 47079943 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/03 job id: 47079944 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/04 job id: 47079945 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/05 job id: 47079946 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/06 job id: 47079947 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/07 job id: 47079948 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/08 job id: 47079949 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/09 job id: 47079950 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/10 job id: 47079951 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/11 job id: 47079952 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/12 job id: 47079954 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/13 job id: 47079955 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/14 job id: 47079956 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/15 job id: 47079957 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/16 job id: 47079958 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/17 job id: 47079959 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/18 job id: 47079960 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/19 job id: 47079962 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/20 job id: 47079963 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/21 job id: 47079964 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/22 job id: 47079965 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/23 job id: 47079966 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/24 job id: 47079967 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/25 job id: 47079968 --- 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/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/26 job id: 47079969 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/27 job id: 47079970 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 424 8. 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 0.036 0.048 159.460 159.461 farming_run 1 2.0 158.660 158.662 159.369 159.371 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.464013E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.026 124.958 124.959 qs_energies 1 2.0 0.000 0.000 124.610 124.612 mp2_main 1 3.0 0.000 0.000 120.434 120.435 mp2_gpw_main 1 4.0 0.023 0.038 118.289 118.291 mp2_ri_gpw_compute_in 1 5.0 0.184 0.224 93.287 93.414 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.734 54.853 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.170 45.988 get_2c_integrals 1 6.0 0.008 0.009 37.635 38.386 integrate_v_rspace 273 8.0 0.434 0.449 24.646 29.135 pw_transfer 6555 10.6 0.371 0.381 27.315 27.518 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.978 26.125 grid_integrate_task_list 273 9.0 20.464 25.381 20.464 25.381 rpa_ri_compute_en 1 5.0 0.019 0.021 24.863 24.928 fft_wrap_pw1pw2_100 2178 12.4 1.168 1.235 23.415 23.568 cp_fm_cholesky_decompose 12 8.2 20.271 21.296 20.271 21.296 compute_2c_integrals 1 7.0 0.006 0.017 20.036 20.058 compute_2c_integrals_loop_lm 1 8.0 0.006 0.017 18.771 18.959 mp2_eri_2c_integrate_gpw 1 9.0 2.390 2.434 18.765 18.944 cholesky_decomp 1 7.0 0.000 0.000 16.443 17.180 fft3d_s 5443 13.4 16.059 16.255 16.081 16.278 ao_to_mo_and_store_B_mult_1 272 7.0 10.726 15.298 10.726 15.298 rpa_num_int 1 6.0 0.000 0.000 14.402 14.411 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 13.763 14.392 calculate_wavefunction 272 8.0 5.387 5.465 12.468 13.172 create_integ_mat 1 6.0 0.015 0.027 10.245 10.255 calc_mat_Q 8 8.0 0.000 0.000 9.994 10.178 contract_S_to_Q 8 9.0 0.000 0.000 9.413 9.597 parallel_gemm_fm 14 9.1 0.000 0.000 9.003 9.118 parallel_gemm_fm_cosma 14 10.1 9.003 9.118 9.003 9.118 calc_potential_gpw 544 9.5 0.005 0.006 8.217 8.567 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.146 8.402 potential_pw2rs 545 10.0 0.108 0.110 7.654 8.375 collocate_single_gaussian 272 10.0 0.040 0.042 7.421 7.716 array2fm 1 7.0 0.000 0.000 6.626 7.111 pw_scatter_s 2720 13.7 4.435 4.578 4.435 4.578 compute_Erpa_by_freq_int 8 8.0 0.002 0.003 3.652 4.185 pw_gather_s 2722 13.2 3.828 4.166 3.828 4.166 mp_sum_dm 4 8.0 3.921 4.029 3.921 4.029 scf_env_do_scf 1 3.0 0.000 0.000 3.744 3.744 init_scf_loop 1 4.0 0.000 0.000 3.514 3.515 prepare_preconditioner 1 5.0 0.000 0.000 3.204 3.207 array2fm_buffer_send 1 8.0 2.942 3.143 2.942 3.143 make_preconditioner 1 6.0 0.000 0.000 3.135 3.136 cp_fm_syevd 4 7.5 0.000 0.000 3.091 3.098 make_full_all 1 7.0 0.000 0.000 3.058 3.059 cp_fm_redistribute_end 4 8.5 1.387 2.767 1.388 2.767 cp_fm_syevd_base 4 8.5 1.376 2.753 1.376 2.753 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=118.289079, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 424 9. 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 0.033 0.041 427.061 427.062 farming_run 1 2.0 426.004 426.015 426.990 426.993 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224581E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 22804865. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.039 215.683 215.684 qs_energies 1 2.0 0.000 0.000 215.382 215.388 mp2_main 1 3.0 0.000 0.000 107.591 107.597 scf_env_do_scf 1 3.0 0.000 0.000 107.215 107.215 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.491 105.504 rebuild_ks_matrix 4 6.0 0.000 0.000 105.490 105.503 qs_ks_build_kohn_sham_matrix 4 7.0 0.075 0.088 105.490 105.503 hfx_ks_matrix 4 8.0 0.001 0.001 104.891 104.895 integrate_four_center 4 9.0 0.144 0.455 104.890 104.895 mp2_gpw_main 1 4.0 0.031 0.046 103.371 103.384 integrate_four_center_main 4 10.0 0.110 0.539 96.581 99.035 integrate_four_center_bin 264 11.0 96.470 99.014 96.470 99.014 init_scf_loop 1 4.0 0.000 0.000 92.318 92.318 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 75.244 76.329 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.940 55.025 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.164 41.851 46.805 integrate_v_rspace 95 8.0 0.397 0.566 28.409 33.184 pw_transfer 2240 10.6 0.144 0.168 30.055 30.523 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 27.928 29.644 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 29.068 29.554 grid_integrate_task_list 95 9.0 23.525 28.509 23.525 28.509 ao_to_mo_and_store_B_mult_1 91 7.0 10.413 28.118 10.413 28.118 fft_wrap_pw1pw2_100 730 12.4 1.280 1.463 26.628 27.073 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.900 26.199 26.209 get_2c_integrals 1 6.0 0.000 0.000 20.789 21.240 compute_2c_integrals 1 7.0 0.003 0.003 19.682 19.700 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.877 19.167 mp2_eri_2c_integrate_gpw 1 9.0 1.729 1.822 18.876 19.166 fft3d_s 1823 13.4 18.434 18.700 18.447 18.713 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.883 14.883 calculate_wavefunction 91 8.0 2.030 2.062 9.747 9.951 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.513 9.229 9.592 potential_pw2rs 186 10.0 0.034 0.035 8.775 9.352 mp2_ri_gpw_compute_en_expansio 172 7.0 0.553 0.587 8.718 9.036 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.268 8.669 local_gemm 172 8.0 8.165 8.477 8.165 8.477 calc_potential_gpw 182 9.5 0.002 0.002 7.956 8.172 collocate_single_gaussian 91 10.0 0.017 0.023 7.880 8.165 mp_sendrecv_dm3 2068 8.0 7.258 7.638 7.258 7.638 mp2_ri_gpw_compute_en_ener 172 7.0 6.358 6.441 6.358 6.441 mp_sync 37 10.5 3.218 5.866 3.218 5.866 pw_gather_s 912 13.2 4.878 5.378 4.878 5.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=103.376210, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.313088E+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 10329 270. MP_Sync 530 MP_Alltoall 2083 MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.171 94.853 94.897 qs_mol_dyn_low 1 2.0 0.003 0.004 91.105 91.155 qs_forces 11 3.9 0.004 0.012 90.992 91.041 qs_energies 11 4.9 0.008 0.033 88.891 88.929 scf_env_do_scf 11 5.9 0.001 0.002 80.014 80.057 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 74.985 75.026 qs_scf_new_mos 108 7.5 0.000 0.000 53.912 54.269 qs_scf_loop_do_ot 108 8.5 0.000 0.001 53.911 54.268 ot_scf_mini 108 9.5 0.002 0.002 51.572 51.765 dbcsr_multiply_generic 2286 12.5 0.096 0.099 46.916 47.592 velocity_verlet 10 3.0 0.001 0.002 40.156 40.179 multiply_cannon 2286 13.5 0.184 0.195 31.953 34.636 multiply_cannon_loop 2286 14.5 1.490 1.574 29.174 31.828 ot_mini 108 10.5 0.001 0.001 28.820 29.126 qs_ot_get_derivative 108 11.5 0.001 0.001 24.678 24.871 mp_waitall_1 245248 16.5 16.478 22.133 16.478 22.133 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 7.414 16.942 qs_ot_get_p 119 10.4 0.001 0.001 16.317 16.659 rebuild_ks_matrix 119 8.3 0.000 0.000 14.367 14.547 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 14.366 14.547 qs_ks_update_qs_env 119 7.6 0.001 0.001 12.943 13.107 multiply_cannon_multrec 54864 15.5 3.904 6.028 7.484 10.982 qs_ot_p2m_diag 50 11.0 0.004 0.006 10.712 10.779 mp_sum_l 7287 12.8 7.847 10.272 7.847 10.272 qs_rho_update_rho_low 119 7.7 0.001 0.001 10.048 10.159 calculate_rho_elec 119 8.7 0.012 0.017 10.048 10.159 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 9.632 9.735 cp_dbcsr_syevd 50 12.0 0.002 0.003 9.417 9.424 sum_up_and_integrate 119 10.3 0.012 0.015 9.414 9.421 integrate_v_rspace 119 11.3 0.002 0.003 9.401 9.409 multiply_cannon_metrocomm1 54864 15.5 0.052 0.057 4.949 8.506 cp_fm_diag_elpa 50 13.0 0.000 0.000 8.223 8.228 rs_pw_transfer 974 11.9 0.015 0.026 7.896 8.215 cp_fm_redistribute_end 50 14.0 4.149 8.069 4.243 8.097 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 7.546 8.014 cp_fm_diag_elpa_base 50 14.0 3.803 7.649 3.832 7.695 make_m2s 4572 13.5 0.054 0.057 6.954 7.402 make_images 4572 14.5 0.133 0.139 6.869 7.317 density_rs2pw 119 9.7 0.004 0.005 7.111 7.269 pw_transfer 1439 11.6 0.052 0.057 6.706 6.963 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 6.630 6.890 init_scf_run 11 5.9 0.000 0.001 6.879 6.882 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.879 6.882 fft3d_ps 1201 14.6 0.386 0.496 6.281 6.538 multiply_cannon_sync_h2d 54864 15.5 5.237 6.394 5.237 6.394 potential_pw2rs 119 12.3 0.004 0.004 6.145 6.297 make_images_sizes 4572 15.5 0.004 0.004 4.497 5.430 mp_alltoall_i44 4572 16.5 4.493 5.426 4.493 5.426 fft_wrap_pw1pw2_140 487 13.2 0.176 0.195 5.068 5.325 init_scf_loop 11 6.9 0.001 0.004 4.960 4.964 dbcsr_mm_accdrv_process 76910 16.1 1.181 1.858 3.502 4.902 mp_alltoall_z22v 1201 16.6 4.414 4.638 4.414 4.638 mp_alltoall_d11v 2130 13.8 4.204 4.528 4.204 4.528 calculate_dm_sparse 119 9.5 0.000 0.001 3.729 3.945 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.687 3.939 apply_single 119 13.6 0.000 0.000 3.687 3.938 ot_diis_step 108 11.5 0.006 0.006 3.776 3.784 qs_ot_get_orbitals 108 10.5 0.000 0.000 3.648 3.740 wfi_extrapolate 11 7.9 0.001 0.001 3.610 3.612 mp_allgather_i34 2286 14.5 2.330 3.475 2.330 3.475 prepare_preconditioner 11 7.9 0.000 0.001 3.214 3.249 make_preconditioner 11 8.9 0.000 0.001 3.214 3.249 create_qs_kind_set 1 2.0 0.000 0.001 3.175 3.194 read_qs_kind 2 3.0 0.024 0.061 3.174 3.194 parser_read_line 2807 4.0 0.001 0.001 3.151 3.181 parser_read_line_low 5 5.0 0.034 3.105 3.149 3.180 broadcast_input_information 5 6.0 0.012 0.013 3.115 3.178 mp_bcast_i_src 20 7.0 3.077 3.151 3.077 3.151 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.125 3.131 make_images_data 4572 15.5 0.038 0.043 1.789 3.112 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.053 3.107 calculate_first_density_matrix 1 7.0 0.002 0.012 3.017 3.027 jit_kernel_multiply 13 15.8 2.260 2.961 2.260 2.961 yz_to_x 249 15.8 0.019 0.028 2.741 2.957 mp_sum_d 4135 12.0 2.201 2.893 2.201 2.893 mp_waitany 12084 13.8 2.593 2.824 2.593 2.824 hybrid_alltoall_any 4725 16.4 0.041 0.107 1.478 2.663 arnoldi_extremal 119 11.4 0.001 0.001 2.291 2.502 arnoldi_normal_ev 119 12.4 0.002 0.002 2.290 2.500 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.434 2.482 acc_transpose_blocks 54864 15.5 0.230 0.251 1.862 2.365 dbcsr_complete_redistribute 329 12.2 0.045 0.053 2.011 2.114 grid_integrate_task_list 119 12.3 1.966 2.095 1.966 2.095 mp_sendrecv_dv 22610 12.7 1.877 2.045 1.877 2.045 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=94.897000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 485.740544E+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 10306 303. MP_Sync 54 MP_Alltoall 2060 1030423. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.041 83.103 83.104 qs_mol_dyn_low 1 2.0 0.003 0.003 81.639 81.648 qs_forces 11 3.9 0.003 0.006 81.558 81.561 qs_energies 11 4.9 0.004 0.009 78.710 78.740 scf_env_do_scf 11 5.9 0.001 0.002 69.165 69.165 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 60.899 60.902 velocity_verlet 10 3.0 0.001 0.002 47.143 47.145 qs_scf_new_mos 108 7.5 0.001 0.001 40.554 40.907 qs_scf_loop_do_ot 108 8.5 0.001 0.001 40.554 40.906 dbcsr_multiply_generic 2286 12.5 0.106 0.110 37.042 40.014 ot_scf_mini 108 9.5 0.002 0.003 38.719 38.925 multiply_cannon 2286 13.5 0.209 0.218 22.893 30.566 multiply_cannon_loop 2286 14.5 0.906 0.968 19.886 27.860 mp_waitall_1 200699 16.5 16.446 24.491 16.446 24.491 ot_mini 108 10.5 0.001 0.001 23.334 23.743 qs_ot_get_derivative 108 11.5 0.001 0.001 19.036 19.238 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 7.850 18.079 rebuild_ks_matrix 119 8.3 0.000 0.000 14.339 15.248 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 14.339 15.248 qs_ks_update_qs_env 119 7.6 0.001 0.001 12.580 13.379 rs_pw_transfer 974 11.9 0.010 0.010 11.325 11.737 qs_ot_get_p 119 10.4 0.001 0.001 10.480 10.893 qs_rho_update_rho_low 119 7.7 0.001 0.001 10.189 10.342 calculate_rho_elec 119 8.7 0.021 0.024 10.189 10.341 sum_up_and_integrate 119 10.3 0.025 0.029 10.213 10.239 integrate_v_rspace 119 11.3 0.002 0.003 10.188 10.213 mp_sum_l 7287 12.8 6.732 9.805 6.732 9.805 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 7.852 8.721 multiply_cannon_multrec 27432 15.5 1.823 4.185 5.856 8.639 density_rs2pw 119 9.7 0.004 0.004 7.988 8.499 init_scf_loop 11 6.9 0.000 0.002 8.150 8.153 make_m2s 4572 13.5 0.052 0.054 6.976 8.108 make_images 4572 14.5 0.202 0.237 6.884 8.014 potential_pw2rs 119 12.3 0.006 0.006 7.367 7.454 init_scf_run 11 5.9 0.000 0.001 7.393 7.394 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.393 7.394 prepare_preconditioner 11 7.9 0.000 0.003 6.037 6.091 make_preconditioner 11 8.9 0.000 0.000 6.037 6.091 qs_ot_p2m_diag 50 11.0 0.009 0.013 5.940 5.995 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.746 5.898 dbcsr_mm_accdrv_process 47894 16.0 2.931 5.159 3.964 5.880 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.921 5.649 apply_single 119 13.6 0.000 0.000 3.921 5.649 cp_dbcsr_syevd 50 12.0 0.003 0.003 5.245 5.248 pw_transfer 1439 11.6 0.066 0.070 4.916 5.055 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 4.823 4.965 make_images_data 4572 15.5 0.044 0.051 2.853 4.947 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.520 4.621 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 1.501 4.519 fft3d_ps 1201 14.6 0.540 0.599 4.375 4.516 make_images_sizes 4572 15.5 0.005 0.005 3.304 4.402 mp_alltoall_i44 4572 16.5 3.299 4.397 3.299 4.397 wfi_extrapolate 11 7.9 0.001 0.001 4.343 4.344 mp_sendrecv_dv 16779 12.7 4.226 4.329 4.226 4.329 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.269 4.272 cp_fm_redistribute_end 50 14.0 2.168 4.166 2.194 4.173 mp_alltoall_d11v 2130 13.8 3.834 4.142 3.834 4.142 mp_allgather_i34 2286 14.5 2.440 4.089 2.440 4.089 hybrid_alltoall_any 4725 16.4 0.052 0.115 2.464 3.997 cp_fm_diag_elpa_base 50 14.0 1.912 3.875 1.957 3.945 ot_diis_step 108 11.5 0.011 0.011 3.887 3.891 rs_pw_transfer_PW2RS_50 119 14.3 0.581 0.601 3.065 3.428 calculate_dm_sparse 119 9.5 0.000 0.001 3.182 3.362 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.294 3.304 cp_fm_cholesky_invert 11 10.9 3.240 3.267 3.240 3.267 mp_sum_d 4135 12.0 2.255 3.109 2.255 3.109 mp_alltoall_z22v 1201 16.6 2.845 3.098 2.845 3.098 rs_pw_transfer_RS2PW_50 119 11.7 0.265 0.280 2.546 2.854 calculate_first_density_matrix 1 7.0 0.000 0.002 2.841 2.844 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.629 2.838 dbcsr_complete_redistribute 329 12.2 0.077 0.100 2.616 2.783 fft_wrap_pw1pw2_140 487 13.2 0.201 0.211 2.615 2.770 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.181 2.542 multiply_cannon_sync_h2d 27432 15.5 1.896 2.520 1.896 2.520 jit_kernel_multiply 12 16.0 0.981 2.403 0.981 2.403 copy_dbcsr_to_fm 153 11.3 0.002 0.002 2.142 2.336 dbcsr_dot_sd 1205 11.9 0.071 0.087 1.578 2.294 grid_integrate_task_list 119 12.3 1.865 2.088 1.865 2.088 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.851 1.959 cp_fm_cholesky_decompose 22 10.9 1.884 1.890 1.884 1.890 rs_pw_transfer_PW2RS_20 119 14.3 0.039 0.040 1.536 1.845 arnoldi_extremal 119 11.4 0.002 0.002 1.636 1.844 arnoldi_normal_ev 119 12.4 0.002 0.002 1.634 1.842 mp_waitany 5720 13.7 1.200 1.819 1.200 1.819 yz_to_x 368 15.5 0.036 0.044 1.587 1.789 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.676 1.721 mp_alltoall_i22 627 13.8 1.228 1.685 1.228 1.685 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=83.104000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.909091, yerr=1.928473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 521.687040E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 736594. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.120 73.254 73.293 qs_mol_dyn_low 1 2.0 0.003 0.005 72.605 72.639 qs_forces 11 3.9 0.005 0.024 72.503 72.505 qs_energies 11 4.9 0.004 0.022 69.871 69.897 scf_env_do_scf 11 5.9 0.002 0.016 61.211 61.211 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 52.277 52.279 velocity_verlet 10 3.0 0.001 0.001 41.055 41.058 qs_scf_new_mos 108 7.5 0.001 0.001 33.884 34.019 qs_scf_loop_do_ot 108 8.5 0.001 0.001 33.884 34.018 dbcsr_multiply_generic 2286 12.5 0.103 0.105 31.375 33.098 ot_scf_mini 108 9.5 0.002 0.002 32.334 32.464 multiply_cannon 2286 13.5 0.207 0.229 20.467 24.809 multiply_cannon_loop 2286 14.5 0.647 0.675 18.169 23.327 mp_waitall_1 158411 16.6 13.955 20.248 13.955 20.248 ot_mini 108 10.5 0.001 0.001 19.167 19.424 qs_ot_get_derivative 108 11.5 0.001 0.001 16.008 16.120 rebuild_ks_matrix 119 8.3 0.000 0.000 12.910 13.423 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.017 12.909 13.422 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 5.763 12.320 qs_ks_update_qs_env 119 7.6 0.001 0.001 11.366 11.846 rs_pw_transfer 974 11.9 0.009 0.010 9.834 10.145 qs_rho_update_rho_low 119 7.7 0.001 0.001 9.229 9.398 calculate_rho_elec 119 8.7 0.031 0.031 9.229 9.398 sum_up_and_integrate 119 10.3 0.030 0.031 9.338 9.351 integrate_v_rspace 119 11.3 0.002 0.003 9.308 9.321 qs_ot_get_p 119 10.4 0.001 0.001 8.754 9.046 init_scf_loop 11 6.9 0.000 0.002 8.829 8.832 density_rs2pw 119 9.7 0.004 0.004 7.090 7.297 multiply_cannon_multrec 18288 15.5 1.820 2.731 6.971 7.134 prepare_preconditioner 11 7.9 0.000 0.000 7.097 7.124 make_preconditioner 11 8.9 0.000 0.001 7.097 7.123 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.260 6.928 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.752 6.900 mp_sum_l 7287 12.8 4.762 6.635 4.762 6.635 potential_pw2rs 119 12.3 0.007 0.008 6.503 6.610 make_m2s 4572 13.5 0.045 0.046 5.783 6.600 make_images 4572 14.5 0.196 0.210 5.694 6.510 init_scf_run 11 5.9 0.000 0.001 6.457 6.457 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.456 6.457 dbcsr_mm_accdrv_process 38222 16.0 4.306 5.842 5.069 5.957 qs_ot_p2m_diag 50 11.0 0.012 0.013 5.336 5.380 pw_transfer 1439 11.6 0.066 0.069 4.687 4.864 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 4.593 4.773 cp_dbcsr_syevd 50 12.0 0.003 0.008 4.730 4.733 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 1.864 4.501 fft3d_ps 1201 14.6 0.551 0.577 4.081 4.265 make_images_data 4572 15.5 0.044 0.048 2.951 4.097 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.947 4.028 cp_fm_cholesky_invert 11 10.9 4.003 4.016 4.003 4.016 cp_fm_diag_elpa 50 13.0 0.001 0.004 3.901 3.914 cp_fm_diag_elpa_base 50 14.0 3.841 3.878 3.889 3.902 hybrid_alltoall_any 4725 16.4 0.056 0.116 2.495 3.750 mp_sendrecv_dv 11067 12.7 3.569 3.678 3.569 3.678 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.062 3.629 apply_single 119 13.6 0.000 0.000 3.062 3.628 wfi_extrapolate 11 7.9 0.001 0.001 3.510 3.511 mp_alltoall_z22v 1201 16.6 3.074 3.363 3.074 3.363 make_images_sizes 4572 15.5 0.005 0.005 2.128 3.185 mp_alltoall_i44 4572 16.5 2.123 3.180 2.123 3.180 mp_alltoall_d11v 2130 13.8 2.839 3.109 2.839 3.109 mp_allgather_i34 2286 14.5 1.737 2.935 1.737 2.935 calculate_dm_sparse 119 9.5 0.000 0.000 2.852 2.903 ot_diis_step 108 11.5 0.012 0.021 2.842 2.845 calculate_first_density_matrix 1 7.0 0.001 0.009 2.778 2.779 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.739 2.744 fft_wrap_pw1pw2_140 487 13.2 0.252 0.270 2.471 2.617 rs_pw_transfer_PW2RS_50 119 14.3 0.402 0.414 2.180 2.587 qs_ot_get_orbitals 108 10.5 0.000 0.001 2.408 2.534 rs_pw_transfer_RS2PW_50 119 11.7 0.239 0.255 1.954 2.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.060 2.243 cp_fm_cholesky_decompose 22 10.9 2.090 2.096 2.090 2.096 mp_sum_d 4135 12.0 1.566 2.090 1.566 2.090 grid_integrate_task_list 119 12.3 1.856 1.972 1.856 1.972 dbcsr_complete_redistribute 329 12.2 0.087 0.093 1.717 1.947 jit_kernel_multiply 9 16.1 0.710 1.932 0.710 1.932 yz_to_x 487 15.3 0.045 0.053 1.590 1.785 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.651 1.685 mp_waitany 9880 13.7 1.385 1.646 1.385 1.646 rs_pw_transfer_RS2PW_20 119 11.7 0.058 0.060 1.461 1.607 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.560 1.605 parallel_gemm_fm 81 9.0 0.000 0.000 1.530 1.554 parallel_gemm_fm_cosma 81 10.0 1.530 1.553 1.530 1.553 dbcsr_dot_sd 1205 11.9 0.096 0.099 1.119 1.551 rs_pw_transfer_PW2RS_20 119 14.3 0.139 0.144 1.387 1.541 x_to_yz 476 15.9 0.052 0.057 1.513 1.524 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.406 1.523 grid_collocate_task_list 119 9.7 1.318 1.522 1.318 1.522 arnoldi_extremal 119 11.4 0.002 0.002 1.362 1.481 arnoldi_normal_ev 119 12.4 0.002 0.002 1.360 1.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=73.293000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.636364, yerr=2.267266 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 541.982720E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 39.592 39.592 qs_mol_dyn_low 1 2.0 0.003 0.003 39.344 39.351 qs_forces 11 3.9 0.002 0.002 39.272 39.272 qs_energies 11 4.9 0.003 0.005 37.420 37.428 scf_env_do_scf 11 5.9 0.000 0.001 31.619 31.621 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 27.650 27.651 velocity_verlet 10 3.0 0.001 0.001 20.610 20.612 dbcsr_multiply_generic 2286 12.5 0.102 0.106 20.159 20.260 qs_scf_new_mos 108 7.5 0.001 0.001 18.159 18.213 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.159 18.213 ot_scf_mini 108 9.5 0.002 0.003 17.122 17.171 multiply_cannon 2286 13.5 0.222 0.263 15.536 16.025 multiply_cannon_loop 2286 14.5 0.946 0.977 14.414 14.799 ot_mini 108 10.5 0.001 0.001 10.363 10.425 multiply_cannon_multrec 27432 15.5 2.437 3.140 8.877 9.251 qs_ot_get_derivative 108 11.5 0.001 0.001 8.466 8.515 dbcsr_mm_accdrv_process 47916 15.9 5.315 7.237 6.350 7.649 rebuild_ks_matrix 119 8.3 0.000 0.000 7.268 7.314 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.268 7.314 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.430 6.471 init_scf_run 11 5.9 0.000 0.001 4.391 4.392 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.391 4.392 sum_up_and_integrate 119 10.3 0.035 0.037 4.356 4.363 integrate_v_rspace 119 11.3 0.003 0.003 4.321 4.329 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.074 4.110 calculate_rho_elec 119 8.7 0.040 0.046 4.074 4.109 qs_ot_get_p 119 10.4 0.001 0.001 3.956 4.020 init_scf_loop 11 6.9 0.000 0.000 3.943 3.944 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.107 3.596 mp_waitall_1 137007 16.6 2.676 3.298 2.676 3.298 prepare_preconditioner 11 7.9 0.000 0.000 2.993 3.002 make_preconditioner 11 8.9 0.000 0.000 2.993 3.002 make_m2s 4572 13.5 0.054 0.056 2.869 2.996 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.545 2.896 make_images 4572 14.5 0.271 0.332 2.762 2.887 calculate_first_density_matrix 1 7.0 0.000 0.000 2.806 2.808 rs_pw_transfer 974 11.9 0.009 0.009 2.563 2.755 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.188 2.646 apply_single 119 13.6 0.000 0.000 2.188 2.646 density_rs2pw 119 9.7 0.004 0.004 2.411 2.608 pw_transfer 1439 11.6 0.065 0.070 2.391 2.433 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.379 2.388 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.298 2.345 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.325 2.327 calculate_dm_sparse 119 9.5 0.000 0.001 2.202 2.261 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.120 2.147 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.062 2.075 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.027 2.028 potential_pw2rs 119 12.3 0.008 0.010 1.997 2.003 jit_kernel_multiply 10 15.6 0.975 1.988 0.975 1.988 grid_integrate_task_list 119 12.3 1.832 1.928 1.832 1.928 mp_sum_l 7287 12.8 1.320 1.900 1.320 1.900 fft_wrap_pw1pw2_140 487 13.2 0.290 0.305 1.833 1.883 ot_diis_step 108 11.5 0.012 0.012 1.852 1.854 acc_transpose_blocks 27432 15.5 0.111 0.114 1.804 1.834 fft3d_ps 1201 14.6 0.561 0.612 1.734 1.765 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.733 1.744 cp_fm_diag_elpa_base 50 14.0 1.692 1.710 1.731 1.742 wfi_extrapolate 11 7.9 0.001 0.001 1.522 1.523 grid_collocate_task_list 119 9.7 1.248 1.365 1.248 1.365 make_images_data 4572 15.5 0.044 0.048 1.186 1.356 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.782 1.354 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.290 1.301 dbcsr_complete_redistribute 329 12.2 0.136 0.193 0.979 1.270 cp_fm_upper_to_full 72 14.2 0.885 1.263 0.885 1.263 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.228 1.245 hybrid_alltoall_any 4725 16.4 0.062 0.152 1.011 1.220 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 1.156 1.178 mp_alltoall_d11v 2130 13.8 0.996 1.134 0.996 1.134 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.096 1.097 mp_alltoall_z22v 1201 16.6 1.055 1.086 1.055 1.086 multiply_cannon_sync_h2d 27432 15.5 0.988 1.055 0.988 1.055 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.729 1.018 cp_fm_cholesky_invert 11 10.9 0.957 0.962 0.957 0.962 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.932 0.936 multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.487 0.910 jit_kernel_transpose 5 15.6 0.886 0.903 0.886 0.903 make_images_sizes 4572 15.5 0.005 0.005 0.630 0.873 mp_alltoall_i44 4572 16.5 0.626 0.869 0.626 0.869 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.868 mp_alltoall_i22 627 13.8 0.493 0.814 0.493 0.814 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.592000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=514.818182, yerr=2.289032 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 606.564352E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.030 69.057 69.058 qs_mol_dyn_low 1 2.0 0.003 0.003 68.767 68.776 qs_forces 11 3.9 0.002 0.003 68.683 68.686 qs_energies 11 4.9 0.003 0.005 66.090 66.100 scf_env_do_scf 11 5.9 0.001 0.003 57.778 57.779 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 48.519 48.523 velocity_verlet 10 3.0 0.001 0.001 38.318 38.321 qs_scf_new_mos 108 7.5 0.001 0.001 29.649 29.738 qs_scf_loop_do_ot 108 8.5 0.001 0.001 29.649 29.737 ot_scf_mini 108 9.5 0.002 0.002 28.135 28.199 dbcsr_multiply_generic 2286 12.5 0.098 0.101 26.210 26.664 multiply_cannon 2286 13.5 0.240 0.251 16.343 18.567 multiply_cannon_loop 2286 14.5 0.335 0.347 14.344 15.466 ot_mini 108 10.5 0.001 0.001 14.940 15.056 mp_waitall_1 115863 16.7 12.544 14.667 12.544 14.667 rebuild_ks_matrix 119 8.3 0.000 0.000 12.900 13.037 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 12.900 13.037 qs_ot_get_derivative 108 11.5 0.001 0.001 12.414 12.489 qs_ks_update_qs_env 119 7.6 0.001 0.001 11.599 11.725 qs_ot_get_p 119 10.4 0.001 0.001 9.508 9.602 qs_rho_update_rho_low 119 7.7 0.001 0.001 9.339 9.370 calculate_rho_elec 119 8.7 0.060 0.061 9.339 9.369 init_scf_loop 11 6.9 0.000 0.000 9.179 9.183 rs_pw_transfer 974 11.9 0.008 0.008 8.869 9.094 sum_up_and_integrate 119 10.3 0.037 0.041 9.010 9.022 integrate_v_rspace 119 11.3 0.003 0.003 8.973 8.985 prepare_preconditioner 11 7.9 0.000 0.000 7.492 7.511 make_preconditioner 11 8.9 0.000 0.000 7.492 7.511 make_m2s 4572 13.5 0.034 0.036 6.643 7.366 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.111 7.315 make_images 4572 14.5 0.274 0.310 6.548 7.268 density_rs2pw 119 9.7 0.004 0.004 7.006 7.167 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 5.613 6.799 multiply_cannon_multrec 9144 15.5 1.695 1.903 5.924 6.134 init_scf_run 11 5.9 0.000 0.001 6.127 6.128 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.127 6.128 qs_ot_p2m_diag 50 11.0 0.022 0.023 6.077 6.089 potential_pw2rs 119 12.3 0.010 0.011 5.977 6.026 cp_dbcsr_syevd 50 12.0 0.003 0.003 5.455 5.459 pw_transfer 1439 11.6 0.066 0.068 5.203 5.290 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 5.109 5.195 make_images_data 4572 15.5 0.038 0.042 3.235 4.973 fft3d_ps 1201 14.6 0.584 0.597 4.441 4.523 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.514 4.521 cp_fm_diag_elpa_base 50 14.0 4.438 4.492 4.507 4.514 hybrid_alltoall_any 4725 16.4 0.063 0.174 2.753 4.501 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.271 4.296 make_images_sizes 4572 15.5 0.005 0.005 2.729 4.255 mp_alltoall_i44 4572 16.5 2.724 4.250 2.724 4.250 dbcsr_mm_accdrv_process 12550 15.8 3.105 3.716 4.125 4.200 cp_fm_cholesky_invert 11 10.9 4.061 4.074 4.061 4.074 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.994 4.035 mp_alltoall_z22v 1201 16.6 3.719 3.797 3.719 3.797 mp_sum_l 7287 12.8 2.782 3.650 2.782 3.650 wfi_extrapolate 11 7.9 0.001 0.001 3.641 3.641 fft_wrap_pw1pw2_140 487 13.2 0.364 0.375 3.439 3.532 mp_sendrecv_dv 5355 12.7 3.436 3.496 3.436 3.496 mp_alltoall_d11v 2130 13.8 3.008 3.167 3.008 3.167 calculate_dm_sparse 119 9.5 0.000 0.000 2.708 2.758 mp_allgather_i34 2286 14.5 1.312 2.719 1.312 2.719 cp_fm_cholesky_decompose 22 10.9 2.496 2.509 2.496 2.509 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.485 2.493 ot_diis_step 108 11.5 0.013 0.013 2.405 2.407 calculate_first_density_matrix 1 7.0 0.000 0.000 2.323 2.326 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.046 2.165 apply_single 119 13.6 0.000 0.000 2.045 2.165 grid_integrate_task_list 119 12.3 2.006 2.103 2.006 2.103 dbcsr_complete_redistribute 329 12.2 0.155 0.171 1.917 2.025 x_to_yz 595 16.2 0.073 0.077 1.962 1.967 yz_to_x 606 15.1 0.053 0.055 1.883 1.961 rs_pw_transfer_RS2PW_50 119 11.7 0.190 0.196 1.752 1.960 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.800 1.831 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.808 1.830 rs_pw_transfer_PW2RS_50 119 14.3 0.211 0.220 1.631 1.801 arnoldi_extremal 119 11.4 0.002 0.002 1.566 1.649 arnoldi_normal_ev 119 12.4 0.002 0.002 1.565 1.647 parallel_gemm_fm 81 9.0 0.000 0.000 1.575 1.590 parallel_gemm_fm_cosma 81 10.0 1.575 1.590 1.575 1.590 grid_collocate_task_list 119 9.7 1.420 1.550 1.420 1.550 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.504 1.535 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.497 1.513 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.476 1.487 jit_kernel_multiply 8 15.5 0.980 1.460 0.980 1.460 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.403 1.406 rs_pw_transfer_PW2RS_20 119 14.3 0.071 0.076 1.263 1.391 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=69.058000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.727273, yerr=7.955454 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 743.419904E+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 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.046 85.118 85.119 qs_mol_dyn_low 1 2.0 0.003 0.003 84.727 84.734 qs_forces 11 3.9 0.002 0.003 84.626 84.629 qs_energies 11 4.9 0.003 0.004 81.976 82.002 scf_env_do_scf 11 5.9 0.001 0.002 74.059 74.059 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 59.256 59.259 velocity_verlet 10 3.0 0.001 0.001 42.238 42.246 qs_scf_new_mos 108 7.5 0.001 0.001 39.618 39.696 qs_scf_loop_do_ot 108 8.5 0.001 0.001 39.617 39.696 ot_scf_mini 108 9.5 0.002 0.002 37.567 37.688 dbcsr_multiply_generic 2286 12.5 0.110 0.113 34.344 35.074 multiply_cannon 2286 13.5 0.322 0.334 21.884 24.889 multiply_cannon_loop 2286 14.5 0.356 0.364 18.954 21.090 ot_mini 108 10.5 0.001 0.001 19.547 19.813 mp_waitall_1 94719 16.7 14.275 16.821 14.275 16.821 qs_ot_get_derivative 108 11.5 0.001 0.001 15.767 15.889 init_scf_loop 11 6.9 0.000 0.000 14.725 14.730 rebuild_ks_matrix 119 8.3 0.000 0.000 13.522 13.819 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 13.522 13.818 prepare_preconditioner 11 7.9 0.000 0.000 13.037 13.077 make_preconditioner 11 8.9 0.000 0.000 13.037 13.077 make_full_inverse_cholesky 11 9.9 0.000 0.000 11.394 12.834 qs_ot_get_p 119 10.4 0.001 0.001 12.492 12.761 qs_ks_update_qs_env 119 7.6 0.001 0.001 12.339 12.615 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 7.169 9.445 make_m2s 4572 13.5 0.038 0.038 8.052 9.403 make_images 4572 14.5 0.361 0.389 7.932 9.282 qs_rho_update_rho_low 119 7.7 0.001 0.001 9.062 9.094 calculate_rho_elec 119 8.7 0.118 0.121 9.061 9.094 multiply_cannon_multrec 9144 15.5 3.615 5.081 8.911 9.032 qs_ot_p2m_diag 50 11.0 0.043 0.044 8.379 8.393 sum_up_and_integrate 119 10.3 0.064 0.066 8.184 8.191 integrate_v_rspace 119 11.3 0.003 0.003 8.120 8.125 cp_dbcsr_syevd 50 12.0 0.003 0.003 7.420 7.426 pw_transfer 1439 11.6 0.069 0.069 6.735 6.756 make_images_data 4572 15.5 0.041 0.044 4.942 6.671 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 6.636 6.657 dbcsr_mm_accdrv_process 12550 15.8 4.295 5.757 5.165 6.546 density_rs2pw 119 9.7 0.004 0.004 6.239 6.256 cp_fm_diag_elpa 50 13.0 0.000 0.000 6.127 6.129 cp_fm_diag_elpa_base 50 14.0 5.920 6.017 6.121 6.123 hybrid_alltoall_any 4725 16.4 0.088 0.148 4.281 5.946 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.844 5.917 rs_pw_transfer 974 11.9 0.009 0.009 5.809 5.844 fft3d_ps 1201 14.6 0.615 0.624 5.649 5.676 cp_fm_cholesky_invert 11 10.9 5.474 5.486 5.474 5.486 init_scf_run 11 5.9 0.000 0.001 5.405 5.406 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.404 5.405 mp_sum_l 7287 12.8 3.858 5.354 3.858 5.354 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.562 5.031 fft_wrap_pw1pw2_140 487 13.2 0.619 0.623 4.946 4.964 mp_alltoall_z22v 1201 16.6 4.887 4.932 4.887 4.932 cp_fm_upper_to_full 72 14.2 3.413 4.929 3.413 4.929 potential_pw2rs 119 12.3 0.014 0.014 4.859 4.876 dbcsr_complete_redistribute 329 12.2 0.267 0.272 3.172 4.184 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.574 3.812 apply_single 119 13.6 0.000 0.000 3.574 3.811 make_images_sizes 4572 15.5 0.005 0.005 2.133 3.771 mp_alltoall_i44 4572 16.5 2.129 3.766 2.129 3.766 ot_diis_step 108 11.5 0.016 0.016 3.617 3.623 mp_allgather_i34 2286 14.5 1.875 3.572 1.875 3.572 mp_alltoall_d11v 2130 13.8 3.458 3.510 3.458 3.510 calculate_dm_sparse 119 9.5 0.000 0.000 3.283 3.362 copy_fm_to_dbcsr 176 11.2 0.001 0.001 2.303 3.299 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.753 2.845 wfi_extrapolate 11 7.9 0.001 0.001 2.806 2.808 yz_to_x 606 15.1 0.057 0.059 2.746 2.778 mp_alltoall_i22 627 13.8 1.801 2.775 1.801 2.775 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.638 2.638 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.617 2.621 calculate_first_density_matrix 1 7.0 0.000 0.000 2.454 2.457 x_to_yz 595 16.2 0.078 0.078 2.276 2.285 cp_fm_cholesky_decompose 22 10.9 2.246 2.258 2.246 2.258 grid_integrate_task_list 119 12.3 2.172 2.185 2.172 2.185 arnoldi_extremal 119 11.4 0.002 0.002 2.019 2.081 arnoldi_normal_ev 119 12.4 0.002 0.003 2.017 2.079 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.017 2.038 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.919 1.923 mp_sendrecv_dv 2499 12.7 1.772 1.793 1.772 1.793 mp_sum_d 4133 12.0 1.324 1.768 1.324 1.768 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.665 1.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=85.119000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=698.545455, yerr=14.649627 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 501.436416E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 2134299. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.037 83.490 83.491 qs_mol_dyn_low 1 2.0 0.003 0.003 83.164 83.172 qs_forces 11 3.9 0.003 0.004 83.077 83.078 qs_energies 11 4.9 0.002 0.003 80.156 80.170 scf_env_do_scf 11 5.9 0.001 0.001 70.706 70.708 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.727 64.727 dbcsr_multiply_generic 2055 12.4 0.116 0.124 50.741 51.039 qs_scf_new_mos 99 7.5 0.000 0.001 46.787 46.928 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.787 46.927 ot_scf_mini 99 9.5 0.002 0.002 44.443 44.565 velocity_verlet 10 3.0 0.001 0.003 43.553 43.553 multiply_cannon 2055 13.4 0.180 0.185 42.308 43.271 multiply_cannon_loop 2055 14.4 1.520 1.559 41.227 42.189 ot_mini 99 10.5 0.001 0.001 26.089 26.216 qs_ot_get_derivative 99 11.5 0.001 0.001 19.316 19.450 multiply_cannon_multrec 49320 15.4 12.474 13.157 17.450 18.034 rebuild_ks_matrix 110 8.3 0.000 0.000 15.030 15.253 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.019 15.030 15.252 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.171 13.370 mp_waitall_1 220248 16.4 10.554 11.603 10.554 11.603 multiply_cannon_sync_h2d 49320 15.4 10.400 11.181 10.400 11.181 qs_ot_get_p 110 10.4 0.001 0.001 9.868 10.012 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.276 7.826 apply_single 110 13.6 0.000 0.001 7.276 7.826 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.136 7.701 sum_up_and_integrate 110 10.3 0.036 0.042 7.420 7.435 integrate_v_rspace 110 11.3 0.003 0.004 7.383 7.408 init_scf_run 11 5.9 0.000 0.001 7.346 7.346 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.345 7.346 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.090 7.329 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.004 7.132 calculate_rho_elec 110 8.6 0.021 0.026 7.003 7.132 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.755 6.780 ot_diis_step 99 11.5 0.005 0.006 6.598 6.599 init_scf_loop 11 6.9 0.000 0.000 5.947 5.947 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.916 5.916 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.359 5.431 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.326 5.350 cp_fm_diag_elpa_base 48 14.0 5.311 5.335 5.324 5.348 dbcsr_mm_accdrv_process 87628 16.1 1.925 2.012 4.850 5.125 mp_sum_l 6594 12.7 3.828 4.556 3.828 4.556 rs_pw_transfer 902 11.9 0.012 0.013 3.961 4.481 wfi_extrapolate 11 7.9 0.001 0.001 4.272 4.272 make_m2s 4110 13.4 0.061 0.065 4.134 4.269 density_rs2pw 110 9.6 0.004 0.005 3.690 4.235 make_images 4110 14.4 0.177 0.190 4.038 4.176 calculate_dm_sparse 110 9.5 0.001 0.001 3.758 3.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.798 3.802 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.403 3.736 prepare_preconditioner 11 7.9 0.000 0.000 3.656 3.679 make_preconditioner 11 8.9 0.000 0.000 3.656 3.679 pw_transfer 1331 11.6 0.055 0.066 3.490 3.571 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.449 3.504 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.427 3.500 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.402 3.485 grid_integrate_task_list 110 12.3 3.248 3.422 3.248 3.422 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.160 3.222 fft_wrap_pw1pw2_140 451 13.1 0.454 0.502 2.861 2.962 calculate_first_density_matrix 1 7.0 0.000 0.000 2.954 2.961 potential_pw2rs 110 12.3 0.006 0.007 2.866 2.892 mp_alltoall_d11v 2046 13.8 2.239 2.742 2.239 2.742 jit_kernel_multiply 13 15.9 2.650 2.666 2.650 2.666 fft3d_ps 1111 14.6 0.804 0.890 2.594 2.654 mp_waitany 14300 13.8 1.863 2.547 1.863 2.547 grid_collocate_task_list 110 9.6 2.153 2.383 2.153 2.383 acc_transpose_blocks 49320 15.4 0.208 0.219 2.233 2.300 make_images_data 4110 15.4 0.042 0.046 1.880 2.025 cp_fm_cholesky_invert 11 10.9 2.009 2.015 2.009 2.015 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.990 2.013 hybrid_alltoall_any 4261 16.3 0.082 0.478 1.619 1.906 mp_sum_d 3889 11.9 1.283 1.835 1.283 1.835 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.706 1.729 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.491000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=3.009626 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 589.783040E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1811059. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.086 123.168 123.169 qs_mol_dyn_low 1 2.0 0.003 0.003 122.388 122.400 qs_forces 11 3.9 0.004 0.008 122.294 122.298 qs_energies 11 4.9 0.003 0.008 117.999 118.081 scf_env_do_scf 11 5.9 0.000 0.001 105.521 105.524 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 86.312 86.315 velocity_verlet 10 3.0 0.001 0.001 64.531 64.533 qs_scf_new_mos 99 7.5 0.001 0.001 61.057 61.210 qs_scf_loop_do_ot 99 8.5 0.001 0.001 61.056 61.209 dbcsr_multiply_generic 2055 12.4 0.121 0.125 56.280 59.829 ot_scf_mini 99 9.5 0.003 0.003 58.194 58.374 multiply_cannon 2055 13.4 0.222 0.249 38.311 47.080 multiply_cannon_loop 2055 14.4 0.918 0.950 34.946 44.075 ot_mini 99 10.5 0.001 0.001 32.656 32.894 mp_waitall_1 176588 16.5 18.985 31.924 18.985 31.924 qs_ot_get_derivative 99 11.5 0.001 0.001 24.441 24.618 multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 10.135 24.503 rebuild_ks_matrix 110 8.3 0.000 0.000 19.527 20.171 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 19.526 20.171 init_scf_loop 11 6.9 0.000 0.000 19.085 19.090 qs_ks_update_qs_env 110 7.6 0.001 0.001 17.196 17.753 qs_ot_get_p 110 10.4 0.001 0.001 16.287 16.500 prepare_preconditioner 11 7.9 0.000 0.000 16.092 16.122 make_preconditioner 11 8.9 0.000 0.000 16.092 16.122 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.363 15.732 multiply_cannon_multrec 24660 15.4 6.827 8.974 13.103 15.091 qs_ot_p2m_diag 48 11.0 0.028 0.044 11.540 11.619 qs_rho_update_rho_low 110 7.6 0.001 0.001 11.239 11.403 calculate_rho_elec 110 8.6 0.040 0.047 11.238 11.402 sum_up_and_integrate 110 10.3 0.052 0.058 11.161 11.180 integrate_v_rspace 110 11.3 0.002 0.003 11.108 11.127 mp_sum_l 6594 12.7 8.140 10.736 8.140 10.736 cp_dbcsr_syevd 48 12.0 0.003 0.003 10.527 10.533 make_m2s 4110 13.4 0.057 0.059 9.268 10.294 make_images 4110 14.4 0.399 0.441 9.154 10.175 init_scf_run 11 5.9 0.000 0.001 9.363 9.363 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.363 9.363 cp_fm_cholesky_invert 11 10.9 9.113 9.173 9.113 9.173 cp_fm_diag_elpa 48 13.0 0.000 0.000 9.007 9.019 cp_fm_diag_elpa_base 48 14.0 8.887 8.961 9.003 9.015 rs_pw_transfer 902 11.9 0.011 0.013 8.245 8.932 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.165 8.876 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.415 8.728 apply_single 110 13.6 0.000 0.001 7.414 8.728 density_rs2pw 110 9.6 0.004 0.005 7.569 8.092 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.634 7.765 multiply_cannon_sync_h2d 24660 15.4 6.267 7.685 6.267 7.685 ot_diis_step 99 11.5 0.010 0.011 7.614 7.616 pw_transfer 1331 11.6 0.067 0.073 7.102 7.441 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 6.994 7.337 potential_pw2rs 110 12.3 0.008 0.009 6.466 6.596 dbcsr_mm_accdrv_process 52282 16.1 4.870 5.906 6.131 6.466 make_images_data 4110 15.4 0.046 0.049 5.041 6.439 fft3d_ps 1111 14.6 1.118 1.362 5.975 6.335 wfi_extrapolate 11 7.9 0.001 0.001 6.080 6.081 hybrid_alltoall_any 4261 16.3 0.101 0.436 4.179 5.473 mp_alltoall_d11v 2046 13.8 4.234 4.953 4.234 4.953 fft_wrap_pw1pw2_140 451 13.1 0.512 0.530 4.433 4.791 cp_fm_cholesky_decompose 22 10.9 4.780 4.790 4.780 4.790 mp_allgather_i34 2055 14.4 2.687 4.777 2.687 4.777 mp_alltoall_z22v 1111 16.6 4.333 4.577 4.333 4.577 multiply_cannon_metrocomm1 24660 15.4 0.035 0.037 1.696 4.481 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.423 4.430 calculate_dm_sparse 110 9.5 0.001 0.001 4.333 4.407 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.993 4.326 mp_sum_d 3889 11.9 3.294 4.279 3.294 4.279 make_images_sizes 4110 15.4 0.005 0.005 2.868 4.094 mp_alltoall_i44 4110 16.4 2.863 4.090 2.863 4.090 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.333 3.607 grid_integrate_task_list 110 12.3 3.091 3.357 3.091 3.357 dbcsr_complete_redistribute 325 12.2 0.224 0.306 2.787 3.273 calculate_first_density_matrix 1 7.0 0.000 0.000 3.018 3.029 dbcsr_dot_sd 1091 11.9 0.215 0.259 2.302 2.916 mp_waitany 10164 13.8 2.386 2.905 2.386 2.905 yz_to_x 451 15.2 0.084 0.100 2.546 2.807 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.542 2.631 multiply_cannon_metrocomm4 22605 15.4 0.076 0.081 0.904 2.574 grid_collocate_task_list 110 9.6 2.107 2.540 2.107 2.540 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=123.169000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.545455, yerr=6.787202 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 657.944576E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.042 111.028 111.029 qs_mol_dyn_low 1 2.0 0.003 0.003 110.543 110.553 qs_forces 11 3.9 0.003 0.003 110.438 110.441 qs_energies 11 4.9 0.002 0.003 106.325 106.357 scf_env_do_scf 11 5.9 0.000 0.001 94.933 94.934 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 74.440 74.442 velocity_verlet 10 3.0 0.001 0.001 58.424 58.426 qs_scf_new_mos 99 7.5 0.001 0.001 51.102 51.430 qs_scf_loop_do_ot 99 8.5 0.001 0.001 51.102 51.429 ot_scf_mini 99 9.5 0.002 0.003 48.822 49.137 dbcsr_multiply_generic 2055 12.4 0.114 0.118 46.498 48.627 multiply_cannon 2055 13.4 0.219 0.237 31.274 36.109 multiply_cannon_loop 2055 14.4 0.621 0.637 28.404 34.418 mp_waitall_1 139946 16.5 19.285 27.880 19.285 27.880 ot_mini 99 10.5 0.001 0.001 25.676 26.185 init_scf_loop 11 6.9 0.000 0.000 20.377 20.380 qs_ot_get_derivative 99 11.5 0.001 0.001 19.371 19.726 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 10.236 19.441 rebuild_ks_matrix 110 8.3 0.000 0.000 17.973 18.787 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 17.973 18.787 prepare_preconditioner 11 7.9 0.000 0.000 17.706 17.768 make_preconditioner 11 8.9 0.000 0.000 17.706 17.768 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.789 17.269 qs_ks_update_qs_env 110 7.6 0.001 0.001 15.816 16.562 qs_ot_get_p 110 10.4 0.001 0.001 15.641 16.236 qs_ot_p2m_diag 48 11.0 0.042 0.044 11.010 11.054 qs_rho_update_rho_low 110 7.6 0.001 0.001 10.301 10.504 calculate_rho_elec 110 8.6 0.059 0.060 10.300 10.504 sum_up_and_integrate 110 10.3 0.060 0.061 10.451 10.467 integrate_v_rspace 110 11.3 0.003 0.003 10.391 10.407 multiply_cannon_multrec 16440 15.4 3.436 4.263 9.530 10.343 cp_dbcsr_syevd 48 12.0 0.003 0.003 10.167 10.170 make_m2s 4110 13.4 0.050 0.050 8.887 10.062 make_images 4110 14.4 0.396 0.521 8.766 9.938 cp_fm_cholesky_invert 11 10.9 9.454 9.485 9.454 9.485 mp_sum_l 6594 12.7 5.742 8.555 5.742 8.555 cp_fm_diag_elpa 48 13.0 0.000 0.000 8.513 8.522 cp_fm_diag_elpa_base 48 14.0 8.398 8.467 8.509 8.519 rs_pw_transfer 902 11.9 0.010 0.011 7.237 8.427 init_scf_run 11 5.9 0.000 0.001 8.348 8.349 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.348 8.349 density_rs2pw 110 9.6 0.004 0.005 6.593 7.808 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.991 7.146 apply_single 110 13.6 0.000 0.000 5.991 7.145 make_images_data 4110 15.4 0.042 0.046 5.280 6.906 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.490 6.704 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.965 6.642 pw_transfer 1331 11.6 0.066 0.074 6.313 6.388 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 6.205 6.281 hybrid_alltoall_any 4261 16.3 0.105 0.372 4.491 6.162 dbcsr_mm_accdrv_process 34862 16.1 4.729 5.317 5.964 6.141 ot_diis_step 99 11.5 0.011 0.012 5.986 5.988 potential_pw2rs 110 12.3 0.011 0.011 5.524 5.599 cp_fm_cholesky_decompose 22 10.9 5.183 5.208 5.183 5.208 fft3d_ps 1111 14.6 1.110 1.123 5.029 5.100 wfi_extrapolate 11 7.9 0.001 0.001 5.030 5.030 mp_alltoall_d11v 2046 13.8 4.309 4.876 4.309 4.876 multiply_cannon_metrocomm1 16440 15.4 0.028 0.029 2.076 4.615 fft_wrap_pw1pw2_140 451 13.1 0.634 0.641 4.479 4.561 mp_allgather_i34 2055 14.4 2.178 4.345 2.178 4.345 multiply_cannon_sync_h2d 16440 15.4 3.469 4.054 3.469 4.054 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.877 3.883 calculate_dm_sparse 110 9.5 0.001 0.001 3.809 3.853 make_images_sizes 4110 15.4 0.005 0.005 2.244 3.835 mp_alltoall_i44 4110 16.4 2.239 3.831 2.239 3.831 mp_alltoall_z22v 1111 16.6 3.706 3.778 3.706 3.778 mp_waitany 17072 13.8 2.456 3.684 2.456 3.684 dbcsr_complete_redistribute 325 12.2 0.304 0.330 2.903 3.556 grid_integrate_task_list 110 12.3 3.158 3.423 3.158 3.423 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.086 3.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.010 3.248 calculate_first_density_matrix 1 7.0 0.000 0.000 3.088 3.094 mp_sum_d 3887 11.9 1.978 2.919 1.978 2.919 multiply_cannon_metrocomm4 14385 15.4 0.044 0.050 0.948 2.672 grid_collocate_task_list 110 9.6 2.145 2.553 2.145 2.553 mp_irecv_dv 48980 15.7 0.883 2.552 0.883 2.552 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.180 1.281 2.488 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.790 2.453 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.379 2.447 dbcsr_dot_sd 1091 11.9 0.294 0.301 1.587 2.380 mp_alltoall_i22 605 13.7 1.379 2.360 1.379 2.360 copy_dbcsr_to_fm 151 11.3 0.003 0.003 2.089 2.284 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=111.029000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.818182, yerr=8.342860 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 734.060544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.051 118.606 118.608 qs_mol_dyn_low 1 2.0 0.003 0.004 118.132 118.142 qs_forces 11 3.9 0.011 0.074 118.025 118.026 qs_energies 11 4.9 0.006 0.022 113.454 113.474 scf_env_do_scf 11 5.9 0.001 0.002 100.724 100.727 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 72.856 72.861 velocity_verlet 10 3.0 0.001 0.001 72.516 72.521 qs_scf_new_mos 99 7.5 0.001 0.001 49.351 49.514 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.351 49.514 ot_scf_mini 99 9.5 0.003 0.004 46.836 46.959 dbcsr_multiply_generic 2055 12.4 0.119 0.124 44.607 46.022 multiply_cannon 2055 13.4 0.252 0.276 28.198 30.877 multiply_cannon_loop 2055 14.4 0.892 0.912 24.836 28.784 init_scf_loop 11 6.9 0.002 0.009 27.707 27.712 ot_mini 99 10.5 0.001 0.001 25.471 25.678 prepare_preconditioner 11 7.9 0.000 0.001 24.939 24.967 make_preconditioner 11 8.9 0.000 0.001 24.939 24.967 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.560 24.481 mp_waitall_1 121746 16.5 13.717 20.901 13.717 20.901 qs_ot_get_derivative 99 11.5 0.001 0.001 19.637 19.780 rebuild_ks_matrix 110 8.3 0.000 0.000 17.909 18.336 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 17.908 18.335 qs_ks_update_qs_env 110 7.6 0.001 0.001 15.755 16.131 qs_ot_get_p 110 10.4 0.001 0.001 14.261 14.463 multiply_cannon_multrec 24660 15.4 4.026 6.782 12.474 13.618 make_m2s 4110 13.4 0.060 0.065 11.165 12.703 make_images 4110 14.4 0.577 0.698 11.022 12.560 cp_fm_cholesky_invert 11 10.9 11.486 11.520 11.486 11.520 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 3.307 11.050 qs_rho_update_rho_low 110 7.6 0.001 0.001 10.718 10.826 calculate_rho_elec 110 8.6 0.078 0.081 10.718 10.825 sum_up_and_integrate 110 10.3 0.067 0.071 10.737 10.770 integrate_v_rspace 110 11.3 0.003 0.004 10.669 10.707 qs_ot_p2m_diag 48 11.0 0.055 0.064 9.929 9.956 dbcsr_mm_accdrv_process 52304 16.0 7.005 8.516 8.305 9.234 cp_dbcsr_syevd 48 12.0 0.003 0.003 9.092 9.100 init_scf_run 11 5.9 0.000 0.001 8.974 8.976 scf_env_initial_rho_setup 11 6.9 0.001 0.003 8.974 8.976 make_images_data 4110 15.4 0.044 0.048 6.299 8.256 rs_pw_transfer 902 11.9 0.010 0.011 7.162 7.658 cp_fm_diag_elpa 48 13.0 0.000 0.000 7.521 7.532 cp_fm_diag_elpa_base 48 14.0 7.255 7.351 7.516 7.526 density_rs2pw 110 9.6 0.004 0.004 6.902 7.421 hybrid_alltoall_any 4261 16.3 0.119 0.452 5.289 7.178 pw_transfer 1331 11.6 0.066 0.076 7.016 7.069 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 6.909 6.965 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.715 6.768 cp_fm_cholesky_decompose 22 10.9 6.467 6.526 6.467 6.526 dbcsr_complete_redistribute 325 12.2 0.400 0.447 4.723 6.280 cp_fm_upper_to_full 70 14.2 4.227 6.225 4.227 6.225 wfi_extrapolate 11 7.9 0.001 0.001 6.126 6.129 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 5.825 5.900 potential_pw2rs 110 12.3 0.013 0.013 5.749 5.781 mp_sum_l 6594 12.7 4.577 5.752 4.577 5.752 fft3d_ps 1111 14.6 1.095 1.129 5.671 5.706 ot_diis_step 99 11.5 0.012 0.012 5.578 5.582 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.941 5.559 apply_single 110 13.6 0.000 0.000 4.941 5.559 mp_alltoall_d11v 2046 13.8 4.743 5.308 4.743 5.308 fft_wrap_pw1pw2_140 451 13.1 0.665 0.685 5.018 5.081 copy_fm_to_dbcsr 174 11.2 0.001 0.002 3.430 4.971 mp_alltoall_z22v 1111 16.6 4.356 4.447 4.356 4.447 make_images_sizes 4110 15.4 0.005 0.005 2.634 4.420 mp_alltoall_i44 4110 16.4 2.629 4.415 2.629 4.415 mp_alltoall_i22 605 13.7 2.694 4.340 2.694 4.340 mp_allgather_i34 2055 14.4 2.449 4.084 2.449 4.084 calculate_dm_sparse 110 9.5 0.001 0.001 3.949 4.000 multiply_cannon_metrocomm1 24660 15.4 0.034 0.035 2.393 3.942 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.369 3.868 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.791 3.795 grid_integrate_task_list 110 12.3 3.220 3.456 3.220 3.456 multiply_cannon_sync_h2d 24660 15.4 3.071 3.274 3.071 3.274 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.092 3.249 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.840 3.028 mp_waitany 13376 13.8 2.455 2.922 2.455 2.922 calculate_first_density_matrix 1 7.0 0.001 0.006 2.642 2.645 mp_sum_d 3887 11.9 2.038 2.627 2.038 2.627 qs_energies_init_hamiltonians 11 5.9 0.002 0.008 2.540 2.542 copy_dbcsr_to_fm 151 11.3 0.003 0.003 2.419 2.527 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.460 2.506 yz_to_x 561 15.1 0.092 0.099 2.424 2.493 grid_collocate_task_list 110 9.6 2.230 2.468 2.230 2.468 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=118.608000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.727273, yerr=9.381712 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 840.835072E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.033 103.350 103.351 qs_mol_dyn_low 1 2.0 0.003 0.003 102.939 102.949 qs_forces 11 3.9 0.003 0.003 102.841 102.843 qs_energies 11 4.9 0.005 0.007 98.103 98.112 scf_env_do_scf 11 5.9 0.000 0.001 85.752 85.753 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.744 63.746 velocity_verlet 10 3.0 0.001 0.001 61.134 61.137 qs_scf_new_mos 99 7.5 0.001 0.001 41.070 41.206 qs_scf_loop_do_ot 99 8.5 0.001 0.001 41.069 41.206 ot_scf_mini 99 9.5 0.002 0.002 39.028 39.126 dbcsr_multiply_generic 2055 12.4 0.109 0.115 35.920 36.523 multiply_cannon 2055 13.4 0.260 0.275 23.687 26.216 multiply_cannon_loop 2055 14.4 0.326 0.342 20.498 22.016 init_scf_loop 11 6.9 0.000 0.000 21.869 21.874 prepare_preconditioner 11 7.9 0.000 0.000 19.438 19.462 make_preconditioner 11 8.9 0.000 0.000 19.438 19.462 ot_mini 99 10.5 0.001 0.001 19.320 19.439 mp_waitall_1 103326 16.6 14.596 19.299 14.596 19.299 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.648 18.945 rebuild_ks_matrix 110 8.3 0.000 0.000 16.959 17.293 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 16.959 17.293 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.911 15.211 qs_ot_get_derivative 99 11.5 0.001 0.001 14.320 14.408 qs_ot_get_p 110 10.4 0.001 0.001 13.872 13.997 cp_fm_cholesky_invert 11 10.9 11.652 11.673 11.652 11.673 qs_rho_update_rho_low 110 7.6 0.001 0.001 10.555 10.608 calculate_rho_elec 110 8.6 0.114 0.114 10.555 10.608 make_m2s 4110 13.4 0.039 0.040 8.854 10.407 make_images 4110 14.4 0.637 0.686 8.720 10.274 sum_up_and_integrate 110 10.3 0.079 0.081 10.234 10.252 integrate_v_rspace 110 11.3 0.003 0.003 10.155 10.171 qs_ot_p2m_diag 48 11.0 0.081 0.084 10.088 10.097 cp_dbcsr_syevd 48 12.0 0.003 0.003 9.413 9.417 init_scf_run 11 5.9 0.000 0.001 8.393 8.394 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.393 8.394 multiply_cannon_multrec 8220 15.4 3.172 4.331 7.550 8.323 cp_fm_diag_elpa 48 13.0 0.000 0.000 8.001 8.009 cp_fm_diag_elpa_base 48 14.0 7.874 7.954 7.997 8.006 make_images_data 4110 15.4 0.037 0.043 5.336 7.498 pw_transfer 1331 11.6 0.066 0.072 7.163 7.198 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 7.055 7.094 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.351 6.978 density_rs2pw 110 9.6 0.004 0.004 6.433 6.819 hybrid_alltoall_any 4261 16.3 0.197 0.859 4.774 6.740 rs_pw_transfer 902 11.9 0.010 0.010 5.701 6.152 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 4.913 6.059 wfi_extrapolate 11 7.9 0.001 0.001 5.689 5.690 cp_fm_cholesky_decompose 22 10.9 5.631 5.656 5.631 5.656 fft3d_ps 1111 14.6 1.165 1.200 5.602 5.626 fft_wrap_pw1pw2_140 451 13.1 0.831 0.844 5.437 5.482 dbcsr_mm_accdrv_process 17442 15.9 2.966 4.054 4.242 5.157 mp_alltoall_d11v 2046 13.8 4.650 4.978 4.650 4.978 ot_diis_step 99 11.5 0.012 0.013 4.875 4.878 mp_allgather_i34 2055 14.4 2.348 4.816 2.348 4.816 potential_pw2rs 110 12.3 0.016 0.016 4.768 4.788 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.413 4.704 apply_single 110 13.6 0.000 0.000 4.412 4.703 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.492 4.535 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.457 4.514 mp_alltoall_z22v 1111 16.6 4.193 4.231 4.193 4.231 make_images_sizes 4110 15.4 0.005 0.005 2.095 3.977 mp_alltoall_i44 4110 16.4 2.090 3.973 2.090 3.973 grid_integrate_task_list 110 12.3 3.456 3.696 3.456 3.696 calculate_dm_sparse 110 9.5 0.001 0.001 3.478 3.553 dbcsr_complete_redistribute 325 12.2 0.533 0.559 3.290 3.546 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.508 3.511 mp_sum_l 6594 12.7 2.697 3.328 2.697 3.328 multiply_cannon_sync_h2d 8220 15.4 2.821 2.946 2.821 2.946 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.858 2.860 mp_waitany 9240 13.8 2.316 2.810 2.316 2.810 grid_collocate_task_list 110 9.6 2.419 2.716 2.419 2.716 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.524 2.643 copy_dbcsr_to_fm 151 11.3 0.003 0.003 2.456 2.517 calculate_first_density_matrix 1 7.0 0.000 0.000 2.506 2.507 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.416 2.454 yz_to_x 561 15.1 0.101 0.103 2.398 2.432 qs_ot_get_orbitals 99 10.5 0.000 0.001 2.286 2.346 parallel_gemm_fm 81 9.0 0.000 0.000 2.144 2.151 parallel_gemm_fm_cosma 81 10.0 2.143 2.151 2.143 2.151 rs_gather_matrices 110 12.3 0.321 0.364 1.770 2.098 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.820 2.072 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=103.351000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=789.000000, yerr=14.359033 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 1.329996E+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 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.044 152.144 152.145 qs_mol_dyn_low 1 2.0 0.003 0.003 151.646 151.657 qs_forces 11 3.9 0.003 0.003 151.535 151.538 qs_energies 11 4.9 0.002 0.003 145.997 146.008 scf_env_do_scf 11 5.9 0.001 0.001 131.675 131.675 velocity_verlet 10 3.0 0.001 0.001 101.551 101.558 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 79.311 79.314 init_scf_loop 11 6.9 0.000 0.000 52.198 52.203 qs_scf_new_mos 99 7.5 0.001 0.001 49.586 49.733 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.586 49.732 prepare_preconditioner 11 7.9 0.000 0.000 48.981 49.012 make_preconditioner 11 8.9 0.000 0.000 48.981 49.012 make_full_inverse_cholesky 11 9.9 0.000 0.000 42.722 48.225 dbcsr_multiply_generic 2055 12.4 0.124 0.128 46.491 47.086 ot_scf_mini 99 9.5 0.002 0.002 46.806 46.983 multiply_cannon 2055 13.4 0.367 0.393 31.106 33.277 multiply_cannon_loop 2055 14.4 0.351 0.355 27.756 29.360 mp_waitall_1 84994 16.7 21.658 25.590 21.658 25.590 ot_mini 99 10.5 0.001 0.001 24.918 25.249 rebuild_ks_matrix 110 8.3 0.000 0.000 21.854 22.068 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 21.854 22.067 cp_fm_cholesky_invert 11 10.9 20.474 20.486 20.474 20.486 qs_ks_update_qs_env 110 7.6 0.001 0.001 19.560 19.744 cp_fm_upper_to_full 70 14.2 13.599 19.430 13.599 19.430 qs_ot_get_derivative 99 11.5 0.001 0.001 18.440 18.611 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 12.414 13.981 qs_rho_update_rho_low 110 7.6 0.001 0.001 13.840 13.887 calculate_rho_elec 110 8.6 0.224 0.224 13.840 13.887 qs_ot_get_p 110 10.4 0.001 0.001 13.503 13.861 make_m2s 4110 13.4 0.042 0.043 11.479 13.011 make_images 4110 14.4 0.881 0.925 11.285 12.816 dbcsr_complete_redistribute 325 12.2 0.995 1.018 9.311 12.707 sum_up_and_integrate 110 10.3 0.150 0.151 12.395 12.415 integrate_v_rspace 110 11.3 0.003 0.003 12.245 12.264 copy_fm_to_dbcsr 174 11.2 0.001 0.001 7.468 10.861 pw_transfer 1331 11.6 0.075 0.076 10.437 10.495 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 10.319 10.378 multiply_cannon_multrec 8220 15.4 4.540 4.768 9.794 9.887 qs_ot_p2m_diag 48 11.0 0.151 0.156 9.741 9.751 make_images_data 4110 15.4 0.039 0.042 7.351 9.724 mp_alltoall_i22 605 13.7 5.970 9.701 5.970 9.701 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.244 9.579 init_scf_run 11 5.9 0.000 0.001 9.279 9.279 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.279 9.279 density_rs2pw 110 9.6 0.004 0.004 8.782 8.824 cp_dbcsr_syevd 48 12.0 0.003 0.003 8.814 8.819 hybrid_alltoall_any 4261 16.3 0.257 0.553 6.570 8.588 fft3d_ps 1111 14.6 1.319 1.330 8.241 8.298 fft_wrap_pw1pw2_140 451 13.1 1.342 1.349 8.144 8.193 cp_fm_cholesky_decompose 22 10.9 7.995 8.018 7.995 8.018 cp_fm_diag_elpa 48 13.0 0.000 0.000 7.426 7.427 cp_fm_diag_elpa_base 48 14.0 6.749 7.012 7.420 7.420 rs_pw_transfer 902 11.9 0.010 0.010 6.916 7.005 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.325 6.975 apply_single 110 13.6 0.000 0.000 6.325 6.974 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.206 6.735 mp_alltoall_z22v 1111 16.6 6.663 6.728 6.663 6.728 wfi_extrapolate 11 7.9 0.001 0.001 6.615 6.616 ot_diis_step 99 11.5 0.016 0.017 6.361 6.364 potential_pw2rs 110 12.3 0.021 0.022 6.244 6.266 mp_alltoall_d11v 2046 13.8 5.558 5.682 5.558 5.682 dbcsr_mm_accdrv_process 11614 15.7 3.317 3.682 5.102 5.374 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.873 4.951 mp_sum_l 6594 12.7 3.017 4.726 3.017 4.726 calculate_dm_sparse 110 9.5 0.001 0.001 4.314 4.352 mp_allgather_i34 2055 14.4 2.089 4.096 2.089 4.096 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.026 4.031 multiply_cannon_sync_h2d 8220 15.4 3.974 3.982 3.974 3.982 grid_integrate_task_list 110 12.3 3.893 3.960 3.893 3.960 make_images_sizes 4110 15.4 0.005 0.005 2.114 3.947 mp_alltoall_i44 4110 16.4 2.109 3.942 2.109 3.942 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 3.897 3.901 yz_to_x 561 15.1 0.111 0.113 3.542 3.610 x_to_yz 550 16.1 0.135 0.136 3.366 3.380 qs_ot_get_orbitals 99 10.5 0.000 0.000 3.324 3.353 copy_dbcsr_to_fm 151 11.3 0.003 0.003 3.083 3.252 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.988 3.052 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=152.145000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1203.636364, yerr=36.389990 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.546432E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 3066969. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 333.881 333.882 qs_mol_dyn_low 1 2.0 0.003 0.003 333.299 333.312 qs_forces 11 3.9 0.004 0.005 333.128 333.135 qs_energies 11 4.9 0.004 0.008 326.012 326.048 scf_env_do_scf 11 5.9 0.001 0.001 303.127 303.131 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 251.274 251.277 velocity_verlet 10 3.0 0.001 0.001 203.956 203.958 qs_scf_new_mos 117 7.6 0.001 0.001 191.478 191.887 qs_scf_loop_do_ot 117 8.6 0.001 0.001 191.477 191.887 ot_scf_mini 117 9.6 0.003 0.003 183.911 184.128 dbcsr_multiply_generic 2507 12.6 0.182 0.184 144.956 145.905 multiply_cannon 2507 13.6 0.240 0.247 109.470 112.075 multiply_cannon_loop 2507 14.6 2.095 2.181 104.920 107.997 ot_mini 117 10.6 0.001 0.001 81.585 81.727 qs_ot_get_p 128 10.4 0.001 0.001 78.268 78.506 qs_ot_p2m_diag 83 11.4 0.079 0.091 67.211 67.310 cp_dbcsr_syevd 83 12.4 0.005 0.005 63.498 63.511 qs_ot_get_derivative 117 11.6 0.001 0.001 56.305 56.581 cp_fm_diag_elpa 83 13.4 0.000 0.000 55.720 55.754 cp_fm_diag_elpa_base 83 14.4 55.331 55.511 55.708 55.743 mp_waitall_1 267128 16.5 49.058 54.501 49.058 54.501 init_scf_loop 11 6.9 0.000 0.000 51.669 51.671 prepare_preconditioner 11 7.9 0.000 0.000 45.608 45.655 make_preconditioner 11 8.9 0.000 0.000 45.608 45.655 rebuild_ks_matrix 128 8.3 0.001 0.001 45.118 45.324 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 45.117 45.323 make_full_inverse_cholesky 11 9.9 0.000 0.000 44.293 44.765 multiply_cannon_multrec 60168 15.6 31.025 33.140 39.570 42.057 qs_ks_update_qs_env 128 7.6 0.001 0.001 40.660 40.838 multiply_cannon_sync_h2d 60168 15.6 24.922 27.308 24.922 27.308 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 26.761 26.876 cp_fm_cholesky_invert 11 10.9 26.366 26.380 26.366 26.380 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 24.584 25.543 apply_single 128 13.6 0.001 0.001 24.583 25.542 qs_rho_update_rho_low 128 7.7 0.001 0.001 25.212 25.410 calculate_rho_elec 128 8.7 0.046 0.065 25.212 25.409 ot_diis_step 117 11.6 0.008 0.008 24.849 24.858 sum_up_and_integrate 128 10.3 0.088 0.108 23.927 23.950 make_m2s 5014 13.6 0.103 0.109 23.503 23.870 integrate_v_rspace 128 11.3 0.004 0.004 23.838 23.863 make_images 5014 14.6 0.401 0.422 23.323 23.685 rs_pw_transfer 1046 11.9 0.015 0.018 18.812 22.239 density_rs2pw 128 9.7 0.006 0.007 17.802 21.138 multiply_cannon_metrocomm1 60168 15.6 0.089 0.095 16.156 20.234 multiply_cannon_metrocomm3 60168 15.6 0.109 0.115 16.024 17.993 init_scf_run 11 5.9 0.000 0.001 17.492 17.494 scf_env_initial_rho_setup 11 6.9 0.000 0.001 17.492 17.494 cp_fm_cholesky_decompose 22 10.9 16.041 16.053 16.041 16.053 pw_transfer 1547 11.6 0.076 0.092 15.038 15.483 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 14.833 15.280 potential_pw2rs 128 12.3 0.009 0.011 13.498 13.854 wfi_extrapolate 11 7.9 0.001 0.001 13.363 13.364 fft3d_ps 1291 14.7 2.138 2.771 12.654 13.225 make_images_data 5014 15.6 0.064 0.068 11.501 13.113 mp_sum_l 7950 12.9 10.770 13.099 10.770 13.099 hybrid_alltoall_any 5200 16.5 0.274 2.155 9.696 11.271 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 10.807 10.978 make_images_sizes 5014 15.6 0.007 0.007 6.997 10.738 mp_alltoall_i44 5014 16.6 6.990 10.731 6.990 10.731 calculate_dm_sparse 128 9.5 0.001 0.001 9.690 9.919 fft_wrap_pw1pw2_140 523 13.2 1.219 1.281 9.348 9.805 qs_ot_get_orbitals 117 10.6 0.001 0.001 9.310 9.376 mp_alltoall_d11v 2415 14.1 7.708 9.336 7.708 9.336 mp_alltoall_z22v 1291 16.7 8.372 8.806 8.372 8.806 dbcsr_mm_accdrv_process 124484 16.2 3.219 3.391 8.149 8.683 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.796 7.809 mp_waitany 16020 13.9 4.433 7.565 4.433 7.565 grid_integrate_task_list 128 12.3 6.827 7.543 6.827 7.543 check_diag 83 13.4 2.244 2.309 6.656 6.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=333.882000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.545455, yerr=7.037092 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 835.428352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58363. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5185115. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.108 322.555 322.556 qs_mol_dyn_low 1 2.0 0.003 0.005 321.909 321.928 qs_forces 11 3.9 0.005 0.014 321.755 321.759 qs_energies 11 4.9 0.006 0.021 313.346 313.419 scf_env_do_scf 11 5.9 0.002 0.015 290.612 290.624 scf_env_do_scf_inner_loop 117 6.6 0.005 0.026 220.818 220.825 velocity_verlet 10 3.0 0.001 0.002 205.155 205.162 qs_scf_new_mos 117 7.6 0.001 0.001 164.925 165.543 qs_scf_loop_do_ot 117 8.6 0.001 0.001 164.925 165.542 ot_scf_mini 117 9.6 0.005 0.014 158.317 158.859 dbcsr_multiply_generic 2507 12.6 0.190 0.196 131.702 137.298 multiply_cannon 2507 13.6 0.472 0.526 94.124 111.727 multiply_cannon_loop 2507 14.6 1.234 1.277 88.204 103.245 mp_waitall_1 214728 16.6 52.695 79.004 52.695 79.004 ot_mini 117 10.6 0.002 0.012 76.395 77.310 init_scf_loop 11 6.9 0.002 0.018 69.615 69.621 prepare_preconditioner 11 7.9 0.000 0.000 63.878 63.992 make_preconditioner 11 8.9 0.002 0.019 63.878 63.992 make_full_inverse_cholesky 11 9.9 0.000 0.000 62.078 62.996 multiply_cannon_metrocomm3 30084 15.6 0.091 0.101 32.864 59.932 qs_ot_get_p 128 10.4 0.001 0.002 59.018 59.898 qs_ot_get_derivative 117 11.6 0.001 0.002 49.743 50.302 qs_ot_p2m_diag 83 11.4 0.189 0.218 49.422 49.719 cp_dbcsr_syevd 83 12.4 0.006 0.006 46.614 46.623 rebuild_ks_matrix 128 8.3 0.001 0.001 42.916 44.552 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.028 42.915 44.552 cp_fm_diag_elpa 83 13.4 0.000 0.001 40.115 40.137 cp_fm_diag_elpa_base 83 14.4 39.608 39.841 40.101 40.124 qs_ks_update_qs_env 128 7.6 0.001 0.001 38.539 40.014 cp_fm_cholesky_invert 11 10.9 37.582 37.617 37.582 37.617 multiply_cannon_multrec 30084 15.6 18.863 23.611 28.654 33.909 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 24.408 27.319 apply_single 128 13.6 0.001 0.001 24.408 27.318 ot_diis_step 117 11.6 0.015 0.020 25.859 25.864 make_m2s 5014 13.6 0.089 0.095 22.301 24.456 make_images 5014 14.6 1.158 1.346 22.088 24.246 qs_rho_update_rho_low 128 7.7 0.001 0.003 22.233 22.301 calculate_rho_elec 128 8.7 0.087 0.104 22.232 22.300 sum_up_and_integrate 128 10.3 0.115 0.134 22.123 22.172 integrate_v_rspace 128 11.3 0.004 0.006 22.008 22.060 qs_ot_get_derivative_diag 77 12.4 0.003 0.010 21.637 22.024 cp_fm_cholesky_decompose 22 10.9 20.586 20.664 20.586 20.664 mp_sum_l 7950 12.9 13.643 20.605 13.643 20.605 multiply_cannon_sync_h2d 30084 15.6 16.854 20.108 16.854 20.108 rs_pw_transfer 1046 11.9 0.013 0.015 16.267 18.898 density_rs2pw 128 9.7 0.006 0.007 14.923 17.436 init_scf_run 11 5.9 0.000 0.001 16.949 16.951 scf_env_initial_rho_setup 11 6.9 0.000 0.001 16.949 16.951 make_images_data 5014 15.6 0.061 0.071 13.377 15.995 hybrid_alltoall_any 5200 16.5 0.339 1.486 11.190 13.901 pw_transfer 1547 11.6 0.087 0.098 13.072 13.222 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 12.846 12.996 wfi_extrapolate 11 7.9 0.001 0.001 12.969 12.970 potential_pw2rs 128 12.3 0.015 0.018 11.787 11.901 multiply_cannon_metrocomm4 27577 15.6 0.101 0.117 4.147 11.399 mp_irecv_dv 69486 16.3 3.958 11.006 3.958 11.006 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 10.050 10.882 fft3d_ps 1291 14.7 2.809 2.988 10.164 10.291 dbcsr_mm_accdrv_process 62242 16.2 4.553 5.318 9.366 9.957 fft_wrap_pw1pw2_140 523 13.2 1.322 1.342 9.483 9.658 mp_allgather_i34 2507 14.6 4.481 9.307 4.481 9.307 mp_sum_d 4465 12.1 5.928 9.213 5.928 9.213 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.714 9.056 calculate_dm_sparse 128 9.5 0.001 0.001 8.592 8.834 mp_alltoall_d11v 2415 14.1 7.382 8.226 7.382 8.226 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.867 7.876 dbcsr_dot_sd 1318 12.0 0.751 0.830 5.060 7.864 make_images_sizes 5014 15.6 0.007 0.007 4.565 7.758 mp_alltoall_i44 5014 16.6 4.559 7.752 4.559 7.752 grid_integrate_task_list 128 12.3 7.001 7.645 7.001 7.645 dbcsr_complete_redistribute 395 12.7 0.759 0.831 5.691 7.048 mp_waitany 11748 13.9 4.382 6.896 4.382 6.896 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 6.069 6.598 mp_alltoall_z22v 1291 16.7 6.264 6.481 6.264 6.481 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=322.556000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=795.454545, yerr=3.201239 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 944.779264E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.063 186.134 186.148 qs_mol_dyn_low 1 2.0 0.003 0.003 185.619 185.649 qs_forces 11 3.9 0.004 0.005 185.506 185.514 qs_energies 11 4.9 0.014 0.058 178.687 178.696 scf_env_do_scf 11 5.9 0.001 0.003 162.300 162.301 scf_env_do_scf_inner_loop 117 6.6 0.003 0.013 124.304 124.305 velocity_verlet 10 3.0 0.001 0.002 118.615 118.618 dbcsr_multiply_generic 2507 12.6 0.182 0.186 83.951 84.976 qs_scf_new_mos 117 7.6 0.001 0.001 84.024 84.305 qs_scf_loop_do_ot 117 8.6 0.001 0.001 84.023 84.304 ot_scf_mini 117 9.6 0.003 0.004 79.741 80.094 multiply_cannon 2507 13.6 0.496 0.517 62.673 67.671 multiply_cannon_loop 2507 14.6 0.862 0.891 59.297 62.074 ot_mini 117 10.6 0.001 0.001 44.025 44.373 init_scf_loop 11 6.9 0.000 0.000 37.887 37.887 mp_waitall_1 170520 16.6 26.526 36.006 26.526 36.006 prepare_preconditioner 11 7.9 0.000 0.000 33.712 33.764 make_preconditioner 11 8.9 0.000 0.000 33.712 33.764 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.261 32.728 rebuild_ks_matrix 128 8.3 0.001 0.001 32.082 32.485 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 32.082 32.484 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.855 29.232 multiply_cannon_multrec 20056 15.6 13.501 16.650 22.342 25.371 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 15.217 24.764 qs_ot_get_derivative 117 11.6 0.002 0.002 24.204 24.562 qs_ot_get_p 128 10.4 0.001 0.001 20.825 21.231 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.911 20.923 apply_single 128 13.6 0.001 0.001 19.911 20.923 ot_diis_step 117 11.6 0.018 0.021 19.714 19.716 make_m2s 5014 13.6 0.080 0.085 15.997 17.086 make_images 5014 14.6 1.172 1.265 15.761 16.844 qs_ot_p2m_diag 83 11.4 0.265 0.272 16.259 16.268 cp_fm_cholesky_invert 11 10.9 16.155 16.174 16.155 16.174 multiply_cannon_sync_h2d 20056 15.6 14.216 15.842 14.216 15.842 sum_up_and_integrate 128 10.3 0.133 0.145 15.493 15.520 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.408 15.455 calculate_rho_elec 128 8.7 0.130 0.145 15.408 15.454 integrate_v_rspace 128 11.3 0.004 0.004 15.360 15.389 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.179 15.180 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.796 11.816 cp_fm_diag_elpa_base 83 14.4 11.350 11.531 11.793 11.812 make_images_data 5014 15.6 0.057 0.067 9.890 11.411 init_scf_run 11 5.9 0.000 0.001 11.138 11.139 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.138 11.138 hybrid_alltoall_any 5200 16.5 0.433 1.981 8.560 10.495 density_rs2pw 128 9.7 0.006 0.006 7.998 10.044 pw_transfer 1547 11.6 0.086 0.104 9.824 9.933 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.532 9.806 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.599 9.713 multiply_cannon_metrocomm4 17549 15.6 0.061 0.070 3.446 9.218 mp_irecv_dv 50230 16.2 3.327 8.980 3.327 8.980 dbcsr_mm_accdrv_process 41502 16.2 4.519 5.412 8.293 8.410 fft_wrap_pw1pw2_140 523 13.2 1.419 1.443 8.236 8.362 cp_fm_cholesky_decompose 22 10.9 8.264 8.277 8.264 8.277 rs_pw_transfer 1046 11.9 0.013 0.015 5.925 7.992 wfi_extrapolate 11 7.9 0.001 0.001 7.900 7.900 grid_integrate_task_list 128 12.3 7.257 7.765 7.257 7.765 cp_fm_upper_to_full 105 14.8 5.771 7.393 5.771 7.393 fft3d_ps 1291 14.7 2.748 2.975 6.710 6.796 dbcsr_complete_redistribute 395 12.7 1.166 1.204 4.935 6.786 calculate_dm_sparse 128 9.5 0.001 0.001 5.970 6.049 grid_collocate_task_list 128 9.7 4.982 5.912 4.982 5.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.687 5.695 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.888 5.586 mp_alltoall_d11v 2415 14.1 5.009 5.543 5.009 5.543 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.673 5.522 potential_pw2rs 128 12.3 0.021 0.023 5.410 5.431 mp_allgather_i34 2507 14.6 1.893 5.164 1.893 5.164 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.696 4.852 mp_sum_l 7950 12.9 3.452 4.818 3.452 4.818 mp_waitany 11748 13.9 2.615 4.700 2.615 4.700 transfer_fm_to_dbcsr 11 9.9 0.019 0.026 2.432 4.237 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.097 4.127 rs_pw_transfer_RS2PW_140 139 11.5 0.327 0.349 2.048 4.091 mp_alltoall_i22 716 14.1 2.067 4.063 2.067 4.063 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.816 3.817 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.741 3.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=186.148000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=897.545455, yerr=9.158837 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.144455E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4045 57604. MP_Allreduce 11189 1079. MP_Sync 88 MP_Alltoall 1724 12509604. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.065 0.125 308.634 308.637 qs_mol_dyn_low 1 2.0 0.003 0.004 307.918 307.932 qs_forces 11 3.9 0.008 0.044 307.475 307.486 qs_energies 11 4.9 0.016 0.040 298.722 298.748 scf_env_do_scf 11 5.9 0.001 0.003 275.214 275.220 velocity_verlet 10 3.0 0.001 0.001 214.749 214.768 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 187.702 187.706 qs_scf_new_mos 118 7.6 0.001 0.001 136.144 136.632 qs_scf_loop_do_ot 118 8.6 0.001 0.001 136.143 136.631 ot_scf_mini 118 9.6 0.003 0.003 130.223 130.617 dbcsr_multiply_generic 2529 12.6 0.190 0.197 105.354 108.338 init_scf_loop 11 6.9 0.001 0.004 87.241 87.253 prepare_preconditioner 11 7.9 0.000 0.000 81.706 81.754 make_preconditioner 11 8.9 0.000 0.002 81.706 81.754 make_full_inverse_cholesky 11 9.9 0.012 0.020 74.090 79.879 multiply_cannon 2529 13.6 0.554 0.592 65.542 70.667 multiply_cannon_loop 2529 14.6 1.195 1.221 58.492 66.200 ot_mini 118 10.6 0.001 0.001 62.027 62.506 mp_waitall_1 149172 16.7 34.094 53.014 34.094 53.014 qs_ot_get_p 129 10.4 0.002 0.006 50.829 51.357 qs_ot_p2m_diag 84 11.4 0.347 0.394 42.697 42.806 cp_dbcsr_syevd 84 12.4 0.005 0.006 40.394 40.408 cp_fm_cholesky_invert 11 10.9 40.347 40.383 40.347 40.383 rebuild_ks_matrix 129 8.3 0.001 0.001 39.264 40.184 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.024 39.264 40.184 qs_ot_get_derivative 118 11.6 0.002 0.002 38.671 39.076 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.358 36.180 cp_fm_diag_elpa 84 13.4 0.000 0.001 34.493 34.508 cp_fm_diag_elpa_base 84 14.4 32.972 33.389 34.481 34.494 make_m2s 5058 13.6 0.096 0.099 29.388 32.230 make_images 5058 14.6 1.972 2.299 29.076 31.918 multiply_cannon_multrec 30348 15.6 13.235 18.410 25.367 30.192 multiply_cannon_metrocomm3 30348 15.6 0.048 0.051 10.887 28.842 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 21.035 22.810 apply_single 129 13.6 0.001 0.001 21.035 22.810 ot_diis_step 118 11.6 0.018 0.020 22.802 22.804 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.761 21.823 calculate_rho_elec 129 8.7 0.174 0.190 21.760 21.823 make_images_data 5058 15.6 0.059 0.065 16.771 21.437 sum_up_and_integrate 129 10.3 0.141 0.152 21.298 21.323 integrate_v_rspace 129 11.3 0.004 0.004 21.157 21.186 cp_fm_cholesky_decompose 22 10.9 20.212 20.362 20.212 20.362 cp_fm_upper_to_full 106 14.8 13.409 19.759 13.409 19.759 hybrid_alltoall_any 5245 16.5 0.518 2.087 14.178 17.829 dbcsr_complete_redistribute 397 12.7 1.489 1.591 12.542 17.044 qs_ot_get_derivative_diag 78 12.4 0.003 0.009 16.106 16.401 init_scf_run 11 5.9 0.000 0.001 16.148 16.150 scf_env_initial_rho_setup 11 6.9 0.001 0.003 16.148 16.150 pw_transfer 1559 11.6 0.088 0.102 14.530 14.693 copy_fm_to_dbcsr 210 11.7 0.002 0.002 10.083 14.589 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 14.301 14.468 density_rs2pw 129 9.7 0.006 0.006 13.044 14.371 rs_pw_transfer 1054 12.0 0.013 0.014 11.815 13.249 wfi_extrapolate 11 7.9 0.001 0.001 12.491 12.493 dbcsr_mm_accdrv_process 62780 16.2 7.616 8.549 11.732 12.311 multiply_cannon_sync_h2d 30348 15.6 11.485 12.300 11.485 12.300 transfer_fm_to_dbcsr 11 9.9 0.002 0.006 7.592 12.068 mp_sum_l 8016 12.9 8.563 11.613 8.563 11.613 fft_wrap_pw1pw2_140 527 13.2 1.571 1.604 11.289 11.455 mp_alltoall_i22 720 14.1 7.181 11.450 7.181 11.450 fft3d_ps 1301 14.7 2.868 2.931 11.200 11.345 mp_alltoall_d11v 2429 14.1 9.652 10.702 9.652 10.702 potential_pw2rs 129 12.3 0.024 0.024 10.039 10.122 mp_allgather_i34 2529 14.6 5.134 8.908 5.134 8.908 multiply_cannon_metrocomm4 25290 15.6 0.079 0.091 2.981 8.250 calculate_dm_sparse 129 9.5 0.001 0.001 7.879 8.058 make_images_sizes 5058 15.6 0.007 0.007 4.423 8.044 mp_alltoall_i44 5058 16.6 4.416 8.038 4.416 8.038 mp_irecv_dv 76751 16.2 2.850 8.002 2.850 8.002 grid_integrate_task_list 129 12.3 7.444 7.970 7.444 7.970 mp_alltoall_z22v 1301 16.7 7.746 7.904 7.746 7.904 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.542 7.631 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.997 7.038 qs_ot_get_orbitals 118 10.6 0.001 0.001 6.596 6.877 multiply_cannon_metrocomm1 30348 15.6 0.046 0.047 4.206 6.634 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=308.637000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.818182, yerr=10.258639 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.504977E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526746E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592214928 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.036 266.216 266.217 qs_mol_dyn_low 1 2.0 0.003 0.003 265.698 265.712 qs_forces 11 3.9 0.004 0.004 265.563 265.567 qs_energies 11 4.9 0.002 0.002 256.856 256.873 scf_env_do_scf 11 5.9 0.001 0.002 234.123 234.129 velocity_verlet 10 3.0 0.001 0.001 180.533 180.539 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 168.819 168.822 qs_scf_new_mos 118 7.6 0.001 0.001 118.397 118.687 qs_scf_loop_do_ot 118 8.6 0.001 0.001 118.396 118.687 ot_scf_mini 118 9.6 0.003 0.004 112.812 112.955 dbcsr_multiply_generic 2529 12.6 0.185 0.198 94.740 97.192 multiply_cannon 2529 13.6 0.600 0.652 64.717 70.992 init_scf_loop 11 6.9 0.000 0.000 65.095 65.101 multiply_cannon_loop 2529 14.6 0.449 0.458 56.942 62.685 prepare_preconditioner 11 7.9 0.000 0.000 60.180 60.221 make_preconditioner 11 8.9 0.000 0.000 60.180 60.220 make_full_inverse_cholesky 11 9.9 0.013 0.024 57.086 57.978 mp_waitall_1 126876 16.7 38.769 54.795 38.769 54.795 ot_mini 118 10.6 0.001 0.001 54.328 54.572 qs_ot_get_p 129 10.4 0.001 0.001 42.882 43.175 rebuild_ks_matrix 129 8.3 0.001 0.001 37.497 38.117 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 37.497 38.117 cp_fm_cholesky_invert 11 10.9 37.212 37.236 37.212 37.236 qs_ot_p2m_diag 84 11.4 0.501 0.507 36.300 36.337 qs_ks_update_qs_env 129 7.6 0.001 0.001 33.850 34.406 cp_dbcsr_syevd 84 12.4 0.005 0.006 34.322 34.330 qs_ot_get_derivative 118 11.6 0.002 0.002 31.457 31.596 cp_fm_diag_elpa 84 13.4 0.000 0.000 28.810 28.819 cp_fm_diag_elpa_base 84 14.4 28.364 28.647 28.804 28.812 make_m2s 5058 13.6 0.067 0.073 23.092 28.009 make_images 5058 14.6 2.302 2.602 22.780 27.702 multiply_cannon_metrocomm3 10116 15.6 0.023 0.024 13.255 26.983 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 21.252 22.740 apply_single 129 13.6 0.001 0.001 21.252 22.739 ot_diis_step 118 11.6 0.020 0.021 22.527 22.530 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.540 21.598 calculate_rho_elec 129 8.7 0.258 0.269 21.540 21.597 multiply_cannon_multrec 10116 15.6 10.369 14.250 18.007 21.324 sum_up_and_integrate 129 10.3 0.183 0.193 20.597 20.646 integrate_v_rspace 129 11.3 0.004 0.004 20.413 20.471 make_images_data 5058 15.6 0.049 0.060 14.225 19.977 hybrid_alltoall_any 5245 16.5 0.822 3.672 12.919 18.448 multiply_cannon_metrocomm1 10116 15.6 0.028 0.029 10.165 16.340 cp_fm_cholesky_decompose 22 10.9 15.941 16.034 15.941 16.034 init_scf_run 11 5.9 0.000 0.001 14.943 14.943 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.943 14.943 pw_transfer 1559 11.6 0.088 0.098 14.518 14.603 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 14.290 14.381 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 13.221 13.317 mp_allgather_i34 2529 14.6 5.926 12.782 5.926 12.782 density_rs2pw 129 9.7 0.006 0.006 11.803 12.709 multiply_cannon_sync_h2d 10116 15.6 11.446 12.003 11.446 12.003 fft_wrap_pw1pw2_140 527 13.2 1.927 1.970 11.608 11.698 wfi_extrapolate 11 7.9 0.001 0.001 11.222 11.223 mp_alltoall_d11v 2429 14.1 9.858 10.926 9.858 10.926 fft3d_ps 1301 14.7 2.790 2.872 10.738 10.822 rs_pw_transfer 1054 12.0 0.012 0.013 9.092 10.071 potential_pw2rs 129 12.3 0.027 0.028 8.592 8.663 dbcsr_complete_redistribute 397 12.7 2.095 2.269 7.964 8.558 grid_integrate_task_list 129 12.3 7.766 8.268 7.766 8.268 dbcsr_mm_accdrv_process 20934 16.1 2.858 3.744 7.292 7.963 calculate_dm_sparse 129 9.5 0.001 0.001 7.561 7.777 mp_alltoall_z22v 1301 16.7 7.323 7.504 7.323 7.504 make_images_sizes 5058 15.6 0.007 0.007 3.475 6.995 mp_alltoall_i44 5058 16.6 3.469 6.988 3.469 6.988 mp_sum_l 8016 12.9 4.859 6.564 4.859 6.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.530 6.559 grid_collocate_task_list 129 9.7 5.536 6.238 5.536 6.238 copy_fm_to_dbcsr 210 11.7 0.001 0.002 5.161 5.671 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.583 5.626 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.568 5.571 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.309 5.544 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=266.217000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1410.090909, yerr=43.988541 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.160371E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58592. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 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 0.032 0.049 427.868 427.870 qs_mol_dyn_low 1 2.0 0.003 0.003 427.208 427.223 qs_forces 11 3.9 0.004 0.004 427.066 427.072 qs_energies 11 4.9 0.004 0.006 416.068 416.086 scf_env_do_scf 11 5.9 0.001 0.002 387.559 387.574 velocity_verlet 10 3.0 0.001 0.001 306.179 306.190 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 215.238 215.242 init_scf_loop 11 6.9 0.000 0.000 171.974 171.982 prepare_preconditioner 11 7.9 0.000 0.000 165.275 165.332 make_preconditioner 11 8.9 0.000 0.000 165.275 165.332 make_full_inverse_cholesky 11 9.9 0.038 0.039 140.209 161.754 qs_scf_new_mos 118 7.6 0.001 0.001 147.313 147.542 qs_scf_loop_do_ot 118 8.6 0.001 0.001 147.312 147.541 ot_scf_mini 118 9.6 0.004 0.004 141.337 141.657 dbcsr_multiply_generic 2535 12.6 0.216 0.226 113.607 114.584 multiply_cannon 2535 13.6 0.754 0.798 76.443 79.126 cp_fm_upper_to_full 106 14.8 53.483 77.297 53.483 77.297 multiply_cannon_loop 2535 14.6 0.472 0.481 70.379 73.220 cp_fm_cholesky_invert 11 10.9 64.583 64.600 64.583 64.600 ot_mini 118 10.6 0.001 0.001 63.753 64.229 mp_waitall_1 104820 16.8 52.070 57.508 52.070 57.508 qs_ot_get_p 129 10.4 0.001 0.001 56.852 57.463 rebuild_ks_matrix 129 8.3 0.001 0.001 50.108 50.376 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 50.108 50.376 qs_ot_p2m_diag 84 11.4 0.888 0.894 49.173 49.260 dbcsr_complete_redistribute 397 12.7 3.936 3.986 33.026 46.569 cp_dbcsr_syevd 84 12.4 0.006 0.006 46.384 46.391 qs_ks_update_qs_env 129 7.6 0.001 0.001 45.812 46.057 copy_fm_to_dbcsr 210 11.7 0.001 0.002 28.320 41.771 cp_fm_diag_elpa 84 13.4 0.000 0.000 40.347 40.348 cp_fm_diag_elpa_base 84 14.4 35.263 37.046 40.336 40.337 qs_ot_get_derivative 118 11.6 0.002 0.002 38.742 39.042 transfer_fm_to_dbcsr 11 9.9 0.026 0.031 25.021 38.194 multiply_cannon_metrocomm3 10140 15.6 0.023 0.024 33.240 36.172 mp_alltoall_i22 720 14.1 22.513 35.695 22.513 35.695 make_m2s 5070 13.6 0.075 0.078 29.919 32.457 make_images 5070 14.6 3.796 3.943 29.430 31.966 qs_rho_update_rho_low 129 7.7 0.001 0.001 29.062 29.090 calculate_rho_elec 129 8.7 0.483 0.484 29.061 29.089 sum_up_and_integrate 129 10.3 0.323 0.325 27.010 27.091 integrate_v_rspace 129 11.3 0.004 0.004 26.687 26.768 ot_diis_step 118 11.6 0.023 0.027 24.878 24.882 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 23.956 24.366 apply_single 129 13.6 0.001 0.001 23.956 24.366 make_images_data 5070 15.6 0.055 0.062 18.346 23.158 cp_fm_cholesky_decompose 22 10.9 22.317 22.329 22.317 22.329 hybrid_alltoall_any 5257 16.5 1.310 3.054 16.611 20.930 pw_transfer 1559 11.6 0.094 0.094 19.788 19.817 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 19.550 19.579 multiply_cannon_multrec 10140 15.6 10.864 12.806 18.446 18.597 init_scf_run 11 5.9 0.000 0.001 17.386 17.386 scf_env_initial_rho_setup 11 6.9 0.000 0.000 17.386 17.386 mp_alltoall_d11v 2429 14.1 15.785 16.644 15.785 16.644 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 16.302 16.518 fft_wrap_pw1pw2_140 527 13.2 3.097 3.112 16.137 16.170 multiply_cannon_sync_h2d 10140 15.6 15.834 15.850 15.834 15.850 fft3d_ps 1301 14.7 2.878 2.884 14.584 14.616 density_rs2pw 129 9.7 0.005 0.006 14.459 14.598 wfi_extrapolate 11 7.9 0.001 0.001 13.720 13.721 mp_alltoall_z22v 1301 16.7 11.051 11.091 11.051 11.091 potential_pw2rs 129 12.3 0.041 0.042 9.402 9.431 dbcsr_mm_accdrv_process 20958 16.1 3.951 5.956 7.330 9.287 grid_integrate_task_list 129 12.3 8.818 8.992 8.818 8.992 rs_pw_transfer 1054 12.0 0.013 0.013 8.480 8.723 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=427.870000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2865.818182, yerr=166.927757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 1.259860E+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 3139 6114. MP_Sync 4 MP_Alltoall 54 11764765. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.062 88.407 88.408 qs_energies 1 2.0 0.000 0.000 87.673 87.687 ls_scf 1 3.0 0.000 0.000 86.747 86.761 dbcsr_multiply_generic 111 6.7 0.014 0.017 73.794 74.075 multiply_cannon 111 7.7 0.018 0.021 56.372 57.527 multiply_cannon_loop 111 8.7 0.207 0.222 52.822 53.921 ls_scf_main 1 4.0 0.000 0.000 53.741 53.753 density_matrix_trs4 2 5.0 0.002 0.003 47.765 47.881 ls_scf_init_scf 1 4.0 0.001 0.003 29.830 29.831 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.614 28.668 mp_waitall_1 11031 10.9 23.133 27.299 23.133 27.299 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.451 26.478 multiply_cannon_multrec 2664 9.7 8.141 8.881 15.551 17.128 multiply_cannon_sync_h2d 2664 9.7 13.485 16.094 13.485 16.094 make_m2s 222 7.7 0.008 0.010 13.509 14.084 make_images 222 8.7 0.099 0.109 13.488 14.065 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 10.019 13.124 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.470 9.054 make_images_data 222 9.7 0.004 0.005 7.920 8.516 dbcsr_mm_accdrv_process 4760 10.4 0.506 0.610 7.031 7.981 hybrid_alltoall_any 227 10.6 0.217 1.854 6.790 7.809 dbcsr_mm_accdrv_process_sort 4760 11.4 6.324 7.220 6.324 7.220 calculate_norms 4752 9.8 5.529 6.148 5.529 6.148 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.167 5.455 mp_sum_l 887 5.1 3.411 4.690 3.411 4.690 arnoldi_extremal 4 6.8 0.000 0.000 4.651 4.681 arnoldi_normal_ev 4 7.8 0.001 0.002 4.651 4.680 build_subspace 16 8.4 0.008 0.012 4.527 4.529 make_images_sizes 222 9.7 0.000 0.000 0.978 3.682 mp_alltoall_i44 222 10.7 0.978 3.681 0.978 3.681 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.082 3.659 mp_irecv_dv 6231 10.9 2.067 3.650 2.067 3.650 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.459 3.460 ls_scf_post 1 4.0 0.000 0.000 3.177 3.191 ls_scf_store_result 1 5.0 0.000 0.000 2.959 2.995 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.637 2.843 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.564 2.785 dbcsr_special_finalize 555 9.7 0.005 0.006 2.295 2.640 dbcsr_merge_single_wm 555 10.7 0.455 0.574 2.287 2.632 make_images_pack 222 9.7 2.169 2.587 2.171 2.589 dbcsr_matrix_vector_mult_local 304 10.0 2.025 2.425 2.027 2.427 dbcsr_sort_data 658 11.4 2.090 2.403 2.090 2.403 mp_sum_dv 2129 10.8 1.834 2.184 1.834 2.184 buffer_matrices_ensure_size 222 8.7 1.767 2.084 1.767 2.084 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.929 1.930 rebuild_ks_matrix 3 7.3 0.000 0.000 1.919 1.921 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.919 1.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=88.408000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 2.135048E+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 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.050 97.772 97.773 qs_energies 1 2.0 0.000 0.000 97.043 97.048 ls_scf 1 3.0 0.000 0.000 95.698 95.701 dbcsr_multiply_generic 111 6.7 0.015 0.016 79.016 79.465 multiply_cannon 111 7.7 0.029 0.046 55.176 59.945 ls_scf_main 1 4.0 0.000 0.000 59.850 59.857 multiply_cannon_loop 111 8.7 0.115 0.122 51.756 56.441 density_matrix_trs4 2 5.0 0.002 0.003 53.427 53.671 mp_waitall_1 9105 10.9 24.006 35.097 24.006 35.097 ls_scf_init_scf 1 4.0 0.002 0.004 32.052 32.053 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.717 30.833 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.245 28.270 multiply_cannon_multrec 1332 9.7 12.888 16.165 22.182 26.594 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 13.798 25.016 make_m2s 222 7.7 0.006 0.007 16.086 16.727 make_images 222 8.7 1.574 1.924 16.056 16.699 dbcsr_mm_accdrv_process 4041 10.4 0.264 0.445 8.901 10.419 make_images_data 222 9.7 0.004 0.004 9.377 10.259 mp_sum_l 887 5.1 6.520 10.108 6.520 10.108 dbcsr_mm_accdrv_process_sort 4041 11.4 8.497 9.997 8.497 9.997 hybrid_alltoall_any 227 10.6 0.517 2.420 8.662 9.859 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.984 8.091 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.223 7.911 mp_irecv_dv 3311 11.0 3.205 7.847 3.205 7.847 arnoldi_extremal 4 6.8 0.000 0.000 6.715 6.747 arnoldi_normal_ev 4 7.8 0.001 0.005 6.715 6.747 calculate_norms 2376 9.8 5.934 6.589 5.934 6.589 build_subspace 16 8.4 0.013 0.020 6.434 6.439 multiply_cannon_sync_h2d 1332 9.7 4.593 5.928 4.593 5.928 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.472 5.745 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.933 4.335 ls_scf_post 1 4.0 0.000 0.000 3.795 3.800 ls_scf_store_result 1 5.0 0.000 0.000 3.497 3.602 dbcsr_matrix_vector_mult_local 304 10.0 2.751 3.246 2.753 3.248 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.965 3.042 mp_sum_dv 2129 10.8 2.586 2.970 2.586 2.970 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.406 2.699 mp_allgather_i34 111 8.7 1.098 2.675 1.098 2.675 make_images_pack 222 9.7 2.009 2.379 2.011 2.381 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.071 2.074 rebuild_ks_matrix 3 7.3 0.000 0.000 2.057 2.059 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.057 2.059 make_images_sizes 222 9.7 0.000 0.000 0.830 2.026 mp_alltoall_i44 222 10.7 0.830 2.026 0.830 2.026 dbcsr_sort_data 436 11.2 1.779 1.971 1.779 1.971 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=97.773000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1683.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 2.742276E+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 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.102 0.131 104.054 104.055 qs_energies 1 2.0 0.000 0.001 103.036 103.045 ls_scf 1 3.0 0.002 0.017 101.589 101.596 dbcsr_multiply_generic 111 6.7 0.015 0.018 82.313 82.719 ls_scf_main 1 4.0 0.002 0.022 64.713 64.718 multiply_cannon 111 7.7 0.042 0.100 55.789 60.818 multiply_cannon_loop 111 8.7 0.099 0.104 51.892 57.920 density_matrix_trs4 2 5.0 0.003 0.023 57.584 57.834 mp_waitall_1 7281 11.0 27.363 40.167 27.363 40.167 ls_scf_init_scf 1 4.0 0.000 0.003 32.969 32.973 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.486 31.610 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.002 29.012 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 13.415 28.118 multiply_cannon_multrec 888 9.7 12.471 14.857 21.075 24.099 make_m2s 222 7.7 0.006 0.007 18.144 19.703 make_images 222 8.7 1.980 2.296 18.106 19.663 hybrid_alltoall_any 227 10.6 0.620 2.854 9.819 12.082 make_images_data 222 9.7 0.003 0.004 10.429 12.017 mp_sum_l 887 5.1 6.950 10.631 6.950 10.631 dbcsr_mm_accdrv_process 3754 10.4 0.245 0.415 8.151 9.374 dbcsr_mm_accdrv_process_sort 3754 11.4 7.782 8.959 7.782 8.959 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 5.064 8.087 arnoldi_extremal 4 6.8 0.000 0.000 7.829 7.844 arnoldi_normal_ev 4 7.8 0.001 0.005 7.829 7.844 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 4.086 7.678 build_subspace 16 8.4 0.013 0.020 7.485 7.492 multiply_cannon_sync_h2d 888 9.7 5.909 7.480 5.909 7.480 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.487 7.343 mp_irecv_dv 2335 11.1 2.471 7.289 2.471 7.289 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.576 5.855 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 4.778 5.471 calculate_norms 1584 9.8 4.268 4.554 4.268 4.554 mp_allgather_i34 111 8.7 1.699 4.463 1.699 4.463 ls_scf_post 1 4.0 0.000 0.001 3.906 3.913 ls_scf_store_result 1 5.0 0.000 0.000 3.557 3.666 mp_sum_dv 2129 10.8 3.293 3.636 3.293 3.636 dbcsr_matrix_vector_mult_local 304 10.0 3.021 3.606 3.023 3.608 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.389 3.502 make_images_sizes 222 9.7 0.000 0.000 1.500 2.959 mp_alltoall_i44 222 10.7 1.500 2.959 1.500 2.959 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.168 2.170 rebuild_ks_matrix 3 7.3 0.000 0.000 2.148 2.151 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.020 2.148 2.151 make_images_pack 222 9.7 1.813 2.093 1.815 2.096 dbcsr_sort_data 325 11.1 1.790 2.086 1.790 2.086 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=104.055000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2164.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 3.325071E+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 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.074 0.095 105.568 105.568 qs_energies 1 2.0 0.000 0.000 103.962 103.969 ls_scf 1 3.0 0.002 0.016 102.282 102.291 dbcsr_multiply_generic 111 6.7 0.017 0.017 82.211 82.481 ls_scf_main 1 4.0 0.003 0.024 63.013 63.017 multiply_cannon 111 7.7 0.046 0.102 53.930 59.202 density_matrix_trs4 2 5.0 0.002 0.013 56.164 56.307 multiply_cannon_loop 111 8.7 0.115 0.124 49.052 52.411 ls_scf_init_scf 1 4.0 0.001 0.003 35.911 35.913 mp_waitall_1 6369 11.0 25.566 34.934 25.566 34.934 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.345 34.424 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.759 31.772 multiply_cannon_multrec 1332 9.7 14.067 17.575 21.996 24.494 make_m2s 222 7.7 0.007 0.008 22.222 23.666 make_images 222 8.7 3.137 3.615 22.171 23.618 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 10.746 20.371 make_images_data 222 9.7 0.004 0.004 12.660 14.323 hybrid_alltoall_any 227 10.6 0.798 3.792 11.926 13.865 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.400 7.587 9.110 dbcsr_mm_accdrv_process_sort 3641 11.4 7.213 8.691 7.213 8.691 mp_sum_l 887 5.1 4.485 8.188 4.485 8.188 arnoldi_extremal 4 6.8 0.000 0.000 7.715 7.731 arnoldi_normal_ev 4 7.8 0.001 0.004 7.715 7.731 build_subspace 16 8.4 0.013 0.020 7.343 7.353 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.937 6.352 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.413 6.285 multiply_cannon_sync_h2d 1332 9.7 5.465 6.261 5.465 6.261 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.069 6.013 mp_irecv_dv 3229 10.9 2.045 5.956 2.045 5.956 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 4.909 5.118 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.747 4.961 calculate_norms 2376 9.8 4.185 4.591 4.185 4.591 mp_allgather_i34 111 8.7 1.966 4.016 1.966 4.016 dbcsr_matrix_vector_mult_local 304 10.0 3.211 3.705 3.213 3.707 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.480 3.568 ls_scf_post 1 4.0 0.002 0.018 3.355 3.362 mp_sum_dv 2129 10.8 2.948 3.288 2.948 3.288 dbcsr_sort_data 658 11.4 2.972 3.256 2.972 3.256 ls_scf_store_result 1 5.0 0.000 0.000 3.083 3.138 dbcsr_special_finalize 555 9.7 0.006 0.007 2.696 2.978 dbcsr_merge_single_wm 555 10.7 0.517 0.645 2.687 2.969 dbcsr_data_release 10477 10.7 1.581 2.409 1.581 2.409 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.324 2.326 make_images_sizes 222 9.7 0.000 0.000 1.029 2.316 mp_alltoall_i44 222 10.7 1.029 2.316 1.029 2.316 rebuild_ks_matrix 3 7.3 0.000 0.000 2.299 2.301 qs_ks_build_kohn_sham_matrix 3 8.3 0.013 0.016 2.299 2.301 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=105.568000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2741.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 4.681376E+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 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.089 100.394 100.395 qs_energies 1 2.0 0.000 0.000 99.369 99.374 ls_scf 1 3.0 0.000 0.000 97.432 97.442 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.564 78.810 ls_scf_main 1 4.0 0.000 0.000 62.604 62.605 multiply_cannon 111 7.7 0.086 0.189 55.639 60.548 density_matrix_trs4 2 5.0 0.002 0.003 55.345 55.444 multiply_cannon_loop 111 8.7 0.069 0.076 51.178 53.459 mp_waitall_1 5436 11.0 27.044 32.736 27.044 32.736 ls_scf_init_scf 1 4.0 0.003 0.008 31.069 31.074 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.734 29.766 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.563 27.568 multiply_cannon_multrec 444 9.7 14.011 16.697 21.150 23.498 make_m2s 222 7.7 0.004 0.005 17.943 20.367 make_images 222 8.7 3.722 4.413 17.881 20.307 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.535 16.476 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.051 15.038 make_images_data 222 9.7 0.003 0.004 10.255 12.566 hybrid_alltoall_any 227 10.6 0.784 3.763 9.993 12.453 dbcsr_mm_accdrv_process 3003 10.4 0.177 0.355 6.843 8.020 multiply_cannon_sync_h2d 444 9.7 6.566 7.974 6.566 7.974 dbcsr_mm_accdrv_process_sort 3003 11.4 6.523 7.657 6.523 7.657 mp_allgather_i34 111 8.7 2.683 7.018 2.683 7.018 arnoldi_extremal 4 6.8 0.000 0.000 5.900 5.907 arnoldi_normal_ev 4 7.8 0.001 0.005 5.900 5.907 build_subspace 16 8.4 0.015 0.020 5.493 5.504 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.614 4.760 mp_sum_l 887 5.1 3.052 4.618 3.052 4.618 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.216 4.421 dbcsr_matrix_vector_mult_local 304 10.0 3.739 4.208 3.741 4.210 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.627 3.942 mp_irecv_dv 1241 11.2 1.608 3.899 1.608 3.899 ls_scf_post 1 4.0 0.000 0.000 3.759 3.763 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.641 3.744 calculate_norms 792 9.8 3.543 3.702 3.543 3.702 make_images_sizes 222 9.7 0.000 0.000 1.041 3.637 mp_alltoall_i44 222 10.7 1.041 3.636 1.041 3.636 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.107 3.479 ls_scf_store_result 1 5.0 0.000 0.000 3.410 3.448 dbcsr_finalize 304 7.8 0.062 0.078 2.202 2.279 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.144 2.146 dbcsr_merge_all 275 8.9 0.473 0.522 2.050 2.123 rebuild_ks_matrix 3 7.3 0.000 0.000 2.112 2.113 qs_ks_build_kohn_sham_matrix 3 8.3 0.017 0.021 2.112 2.113 dbcsr_data_release 10123 10.8 1.334 2.070 1.334 2.070 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.395000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3724.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_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 8.759419E+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 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.102 109.077 109.077 qs_energies 1 2.0 0.000 0.000 107.455 107.468 ls_scf 1 3.0 0.000 0.000 104.522 104.535 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.800 77.909 ls_scf_main 1 4.0 0.000 0.000 66.449 66.451 density_matrix_trs4 2 5.0 0.002 0.003 57.127 57.179 multiply_cannon 111 7.7 0.138 0.239 50.123 52.064 multiply_cannon_loop 111 8.7 0.068 0.070 46.627 47.629 ls_scf_init_scf 1 4.0 0.001 0.002 34.412 34.413 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.838 32.848 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.003 30.012 mp_waitall_1 4527 11.1 22.403 26.101 22.403 26.101 make_m2s 222 7.7 0.005 0.005 24.029 25.047 make_images 222 8.7 4.576 4.951 23.922 24.939 multiply_cannon_multrec 444 9.7 17.895 18.671 22.565 23.211 hybrid_alltoall_any 227 10.6 1.660 3.626 12.973 15.790 make_images_data 222 9.7 0.003 0.003 13.228 15.709 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.599 11.179 multiply_cannon_sync_h2d 444 9.7 8.847 8.893 8.847 8.893 arnoldi_extremal 4 6.8 0.000 0.000 7.620 7.630 arnoldi_normal_ev 4 7.8 0.002 0.008 7.620 7.630 build_subspace 16 8.4 0.026 0.036 7.034 7.042 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.616 5.773 dbcsr_matrix_vector_mult_local 304 10.0 5.115 5.427 5.118 5.430 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.250 5.340 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.046 5.306 dbcsr_mm_accdrv_process 1814 10.4 0.232 0.328 4.499 4.636 dbcsr_mm_accdrv_process_sort 1814 11.4 4.198 4.328 4.198 4.328 ls_scf_post 1 4.0 0.000 0.000 3.660 3.673 make_images_sizes 222 9.7 0.000 0.000 1.483 3.611 mp_alltoall_i44 222 10.7 1.482 3.611 1.482 3.611 mp_allgather_i34 111 8.7 1.132 3.556 1.132 3.556 ls_scf_store_result 1 5.0 0.000 0.000 3.417 3.423 calculate_norms 792 9.8 3.242 3.280 3.242 3.280 dbcsr_finalize 304 7.8 0.082 0.089 3.083 3.166 dbcsr_merge_all 275 8.9 0.891 0.918 2.868 2.942 qs_energies_init_hamiltonians 1 3.0 0.001 0.003 2.903 2.903 dbcsr_complete_redistribute 5 7.6 1.433 1.466 2.770 2.888 dbcsr_data_release 12724 10.6 2.337 2.883 2.337 2.883 matrix_ls_to_qs 2 6.0 0.000 0.000 2.430 2.565 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.495 2.497 dbcsr_sort_data 325 11.1 2.441 2.495 2.441 2.495 rebuild_ks_matrix 3 7.3 0.000 0.000 2.429 2.431 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.429 2.431 dbcsr_new_transposed 4 7.5 0.244 0.251 2.292 2.309 dbcsr_frobenius_norm 74 6.6 2.056 2.133 2.192 2.232 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.203 dbcsr_add_anytype 103 7.2 0.859 0.891 2.132 2.202 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.077000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6862.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03f49e929a9b59d649a46b53e7c9bb64b5fcf450_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 585.641984E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4037197. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.104 543.722 543.723 qs_mol_dyn_low 1 2.0 0.003 0.012 542.204 542.279 qs_forces 5 3.8 0.005 0.036 542.034 542.036 qs_energies 5 4.8 0.003 0.019 537.165 537.238 scf_env_do_scf 5 5.8 0.001 0.027 511.708 511.711 scf_env_do_scf_inner_loop 105 6.6 0.004 0.040 431.433 431.461 qs_scf_new_mos 105 7.6 0.000 0.001 341.956 343.102 qs_scf_loop_do_ot 105 8.6 0.001 0.001 341.955 343.101 ot_scf_mini 105 9.6 0.003 0.004 327.356 328.114 qs_ot_get_p 112 10.4 0.001 0.001 204.346 205.385 velocity_verlet 4 3.0 0.001 0.014 193.281 193.283 dbcsr_multiply_generic 1445 12.2 0.126 0.134 183.235 189.521 qs_ot_p2m_diag 40 11.0 0.020 0.030 181.995 182.240 cp_dbcsr_syevd 40 12.0 0.002 0.002 177.152 177.162 cp_fm_syevd 40 13.0 0.000 0.000 167.082 167.265 multiply_cannon 1445 13.2 0.271 0.285 143.739 163.155 cp_fm_redistribute_end 40 14.0 79.099 157.770 79.132 157.785 cp_fm_syevd_base 40 14.0 78.572 157.238 78.572 157.238 multiply_cannon_loop 1445 14.2 2.365 2.485 137.464 156.889 mp_waitall_1 488190 16.1 78.185 107.057 78.185 107.057 multiply_cannon_metrocomm3 69360 15.2 0.188 0.201 44.813 85.793 ot_mini 105 10.6 0.001 0.002 83.888 84.411 init_scf_loop 7 6.6 0.001 0.062 80.133 80.137 prepare_preconditioner 7 7.6 0.000 0.001 71.703 71.794 make_preconditioner 7 8.6 0.000 0.005 71.703 71.794 qs_ot_get_derivative 55 11.6 0.001 0.001 60.759 61.078 make_full_inverse_cholesky 7 9.6 0.000 0.000 56.614 56.695 rebuild_ks_matrix 110 8.4 0.000 0.000 50.293 51.658 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.018 50.293 51.658 multiply_cannon_metrocomm1 69360 15.2 0.087 0.094 14.423 51.074 rs_pw_transfer 690 11.5 0.011 0.030 49.082 50.736 qs_rho_update_rho_low 110 7.6 0.001 0.001 48.739 49.029 calculate_rho_elec 110 8.6 0.030 0.033 48.739 49.028 qs_ks_update_qs_env 112 7.6 0.001 0.001 46.605 47.901 multiply_cannon_multrec 69360 15.2 27.826 34.218 35.713 41.703 density_rs2pw 110 9.6 0.006 0.007 39.752 41.407 cp_fm_cholesky_invert 7 10.6 37.333 37.395 37.333 37.395 mp_sum_l 4764 12.2 22.230 30.335 22.230 30.335 multiply_cannon_sync_h2d 69360 15.2 24.682 30.292 24.682 30.292 mp_sendrecv_dv 168740 12.6 25.615 25.941 25.615 25.941 rs_pw_transfer_RS2PW_30 110 11.6 1.557 1.628 22.910 24.344 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.565 24.082 apply_single 62 13.6 0.000 0.000 23.565 24.082 sum_up_and_integrate 60 10.3 0.028 0.031 23.982 24.016 integrate_v_rspace 60 11.3 0.001 0.003 23.954 23.988 qs_ot_get_orbitals 105 10.6 0.001 0.001 22.010 23.386 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 22.328 22.537 ot_new_cg_direction 55 11.6 0.001 0.003 21.993 22.001 pw_transfer 1645 12.4 0.082 0.102 20.932 21.646 init_scf_run 5 5.8 0.000 0.001 21.534 21.536 scf_env_initial_rho_setup 5 6.8 0.000 0.005 21.533 21.536 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 20.791 21.503 potential_pw2rs 60 12.3 0.003 0.003 18.707 18.830 cp_fm_cholesky_decompose 14 10.2 18.533 18.552 18.533 18.552 make_m2s 2890 13.2 0.079 0.086 16.929 18.067 make_images 2890 14.2 0.239 0.258 16.821 17.958 calculate_dm_sparse 110 9.5 0.000 0.001 16.481 17.102 check_diag 80 13.5 8.587 8.867 16.822 17.042 fft_wrap_pw1pw2_240 915 15.0 1.142 1.254 16.205 16.855 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 16.264 16.420 fft3d_pb 915 16.0 2.324 2.529 14.351 15.255 qs_vxc_create 110 10.4 0.002 0.006 14.543 14.645 make_full_single_inverse 7 9.6 0.001 0.001 14.188 14.281 mp_alltoall_z22v 2340 17.7 12.171 13.982 12.171 13.982 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 13.841 13.859 calculate_first_density_matrix 1 7.0 0.000 0.005 13.326 13.345 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 12.790 13.072 acc_transpose_blocks 69360 15.2 0.355 0.378 12.358 12.803 rs_pw_transfer_PW2RS_30 60 14.3 0.448 0.466 11.169 11.894 make_images_sizes 2890 15.2 0.003 0.004 10.210 11.840 mp_alltoall_i44 2890 16.2 10.207 11.837 10.207 11.837 mp_alltoall_d11v 1300 13.8 10.542 11.665 10.542 11.665 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=543.723000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.600000, yerr=1.959592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 03f49e929a9b59d649a46b53e7c9bb64b5fcf450 Summary: empty Status: OK