=== 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: 5dafbb2db87963ef458ed9b502d9aa232499ab07 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (19.04.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/01 job id: 46304003 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/02 job id: 46304005 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/03 job id: 46304006 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/04 job id: 46304007 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/05 job id: 46304008 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/06 job id: 46304009 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/07 job id: 46304010 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/08 job id: 46304011 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/09 job id: 46304012 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/10 job id: 46304013 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/11 job id: 46304014 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/12 job id: 46304020 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/13 job id: 46304024 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/14 job id: 46304025 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/15 job id: 46304026 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/16 job id: 46304028 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/17 job id: 46304029 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/18 job id: 46304031 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/19 job id: 46304032 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/20 job id: 46304034 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/21 job id: 46304035 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/22 job id: 46304037 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/23 job id: 46304038 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/24 job id: 46304040 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/25 job id: 46304042 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/26 job id: 46304043 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/27 job id: 46304044 --- 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/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.035 133.444 133.445 farming_run 1 2.0 132.915 132.917 133.417 133.420 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463517E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 114.837 114.837 qs_energies 1 2.0 0.000 0.000 114.601 114.603 mp2_main 1 3.0 0.000 0.000 112.570 112.572 mp2_gpw_main 1 4.0 0.024 0.041 111.566 111.568 mp2_ri_gpw_compute_in 1 5.0 0.173 0.180 92.876 93.010 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.303 55.431 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.169 41.600 46.551 get_2c_integrals 1 6.0 0.008 0.012 37.155 37.406 integrate_v_rspace 273 8.0 0.438 0.451 25.017 29.630 pw_transfer 6555 10.6 0.376 0.391 27.352 27.715 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.958 26.156 grid_integrate_task_list 273 9.0 20.847 25.901 20.847 25.901 fft_wrap_pw1pw2_100 2178 12.4 1.233 1.420 23.484 23.701 compute_2c_integrals 1 7.0 0.002 0.003 19.585 19.591 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.931 19.325 mp2_eri_2c_integrate_gpw 1 9.0 2.362 2.431 18.928 19.321 rpa_ri_compute_en 1 5.0 0.027 0.033 18.576 18.691 cp_fm_cholesky_decompose 12 8.2 17.502 17.760 17.502 17.760 cholesky_decomp 1 7.0 0.000 0.000 16.412 16.667 fft3d_s 5443 13.4 16.093 16.298 16.116 16.322 ao_to_mo_and_store_B_mult_1 272 7.0 10.859 15.557 10.859 15.557 calculate_wavefunction 272 8.0 5.417 5.497 12.506 13.198 rpa_num_int 1 6.0 0.001 0.007 10.675 10.684 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.639 10.657 calc_mat_Q 8 8.0 0.000 0.000 9.501 9.591 contract_S_to_Q 8 9.0 0.000 0.000 8.923 9.017 calc_potential_gpw 544 9.5 0.005 0.006 8.255 8.653 parallel_gemm_fm 14 9.1 0.000 0.000 8.500 8.601 parallel_gemm_fm_cosma 14 10.1 8.500 8.601 8.500 8.601 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.247 8.516 potential_pw2rs 545 10.0 0.108 0.110 7.699 8.307 collocate_single_gaussian 272 10.0 0.040 0.042 7.501 7.713 create_integ_mat 1 6.0 0.014 0.027 7.663 7.672 array2fm 1 7.0 0.000 0.000 6.693 7.123 pw_scatter_s 2720 13.7 4.395 4.547 4.395 4.547 pw_gather_s 2722 13.2 3.831 4.138 3.831 4.138 array2fm_buffer_send 1 8.0 2.957 3.143 2.957 3.143 pw_poisson_solve 545 10.5 1.101 1.126 2.201 2.387 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.567967, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.041 396.960 396.961 farming_run 1 2.0 396.091 396.114 396.921 396.925 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.220874E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 21799415. 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 0.010 0.030 209.608 209.609 qs_energies 1 2.0 0.000 0.003 209.395 209.403 scf_env_do_scf 1 3.0 0.000 0.000 106.546 106.546 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.677 105.685 rebuild_ks_matrix 4 6.0 0.000 0.000 105.676 105.684 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.065 105.676 105.684 hfx_ks_matrix 4 8.0 0.001 0.001 105.294 105.299 integrate_four_center 4 9.0 0.144 0.447 105.293 105.298 mp2_main 1 3.0 0.000 0.003 102.560 102.567 mp2_gpw_main 1 4.0 0.035 0.076 101.710 101.719 integrate_four_center_main 4 10.0 0.109 0.528 96.603 99.485 integrate_four_center_bin 263 11.0 96.494 99.432 96.494 99.432 init_scf_loop 1 4.0 0.000 0.000 92.239 92.239 mp2_ri_gpw_compute_in 1 5.0 0.072 0.139 75.043 76.098 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.602 55.659 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.165 42.228 47.231 integrate_v_rspace 95 8.0 0.396 0.563 28.583 33.380 pw_transfer 2240 10.6 0.145 0.174 29.947 30.325 fft_wrap_pw1pw2 1868 11.4 0.018 0.023 28.965 29.312 ao_to_mo_and_store_B_mult_1 91 7.0 10.677 29.163 10.677 29.163 grid_integrate_task_list 95 9.0 23.860 28.817 23.860 28.817 mp2_ri_gpw_compute_en 1 5.0 0.063 0.129 26.510 28.353 fft_wrap_pw1pw2_100 730 12.4 1.263 1.432 26.688 27.023 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.827 1.890 24.755 24.770 get_2c_integrals 1 6.0 0.001 0.010 20.354 20.371 compute_2c_integrals 1 7.0 0.005 0.011 19.329 19.340 compute_2c_integrals_loop_lm 1 8.0 0.003 0.018 18.850 19.191 mp2_eri_2c_integrate_gpw 1 9.0 1.748 1.830 18.847 19.190 fft3d_s 1823 13.4 18.459 18.889 18.473 18.903 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.306 14.306 calculate_wavefunction 91 8.0 2.009 2.054 9.749 9.973 mp2_ri_gpw_compute_en_expansio 172 7.0 0.560 0.584 8.771 9.195 potential_pw2rs 186 10.0 0.034 0.036 8.637 9.177 local_gemm 172 8.0 8.211 8.621 8.211 8.621 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.220 8.535 mp2_ri_gpw_compute_en_comm 22 7.0 0.509 0.530 7.764 8.348 collocate_single_gaussian 91 10.0 0.018 0.036 7.880 8.137 calc_potential_gpw 182 9.5 0.002 0.002 7.912 8.121 mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.433 6.349 6.433 mp_sendrecv_dm3 2068 8.0 5.778 6.349 5.778 6.349 mp_sync 37 10.5 3.323 5.648 3.323 5.648 pw_gather_s 912 13.2 4.912 5.286 4.912 5.286 pw_scatter_s 910 13.7 3.941 4.254 3.941 4.254 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.710144, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 448.086016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 325330. 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 0.091 0.162 51.738 51.740 qs_mol_dyn_low 1 2.0 0.012 0.056 51.028 51.041 qs_forces 11 3.9 0.021 0.045 50.912 50.917 qs_energies 11 4.9 0.005 0.029 49.433 49.460 scf_env_do_scf 11 5.9 0.001 0.002 43.201 43.202 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.181 41.182 dbcsr_multiply_generic 2286 12.5 0.093 0.096 31.040 31.462 qs_scf_new_mos 108 7.5 0.000 0.001 31.178 31.438 qs_scf_loop_do_ot 108 8.5 0.001 0.001 31.178 31.437 ot_scf_mini 108 9.5 0.002 0.003 29.632 29.803 multiply_cannon 2286 13.5 0.179 0.188 24.715 26.398 multiply_cannon_loop 2286 14.5 1.447 1.557 24.035 25.730 velocity_verlet 10 3.0 0.002 0.002 24.290 24.293 ot_mini 108 10.5 0.001 0.001 17.628 17.873 qs_ot_get_derivative 108 11.5 0.001 0.001 14.752 14.936 mp_waitall_1 245248 16.5 7.200 13.306 7.200 13.306 multiply_cannon_metrocomm3 54864 15.5 0.068 0.074 5.179 11.976 multiply_cannon_multrec 54864 15.5 4.386 6.837 7.554 10.923 rebuild_ks_matrix 119 8.3 0.000 0.000 7.852 7.975 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.013 7.852 7.975 qs_ot_get_p 119 10.4 0.001 0.001 7.629 7.884 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.924 7.038 multiply_cannon_sync_h2d 54864 15.5 6.136 6.990 6.136 6.990 mp_sum_l 7207 12.9 4.488 6.083 4.488 6.083 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.963 5.391 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.148 5.188 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.951 5.063 init_scf_run 11 5.9 0.000 0.002 4.790 4.790 scf_env_initial_rho_setup 11 6.9 0.018 0.057 4.789 4.790 sum_up_and_integrate 119 10.3 0.012 0.015 4.510 4.516 integrate_v_rspace 119 11.3 0.002 0.003 4.498 4.505 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.458 4.458 dbcsr_mm_accdrv_process 76910 16.1 1.095 1.795 3.090 4.397 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.262 4.262 cp_fm_redistribute_end 50 14.0 2.175 4.238 2.180 4.240 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.123 4.221 calculate_rho_elec 119 8.7 0.012 0.017 4.123 4.220 cp_fm_diag_elpa_base 50 14.0 2.055 4.133 2.058 4.140 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.870 3.057 apply_single 119 13.6 0.000 0.000 2.869 3.057 calculate_dm_sparse 119 9.5 0.000 0.001 2.754 2.894 rs_pw_transfer 974 11.9 0.012 0.013 2.791 2.883 calculate_first_density_matrix 1 7.0 0.001 0.005 2.648 2.678 ot_diis_step 108 11.5 0.006 0.008 2.622 2.623 jit_kernel_multiply 13 15.8 1.936 2.516 1.936 2.516 multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.340 2.406 density_rs2pw 119 9.7 0.004 0.005 2.195 2.286 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.246 2.248 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.188 2.243 acc_transpose_blocks 54864 15.5 0.217 0.253 1.666 2.152 grid_integrate_task_list 119 12.3 2.017 2.118 2.017 2.118 wfi_extrapolate 11 7.9 0.001 0.002 2.053 2.053 init_scf_loop 11 6.9 0.002 0.010 2.002 2.002 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.945 1.989 potential_pw2rs 119 12.3 0.004 0.004 1.873 1.882 mp_sum_d 4135 12.0 1.270 1.832 1.270 1.832 pw_transfer 1439 11.6 0.052 0.058 1.714 1.782 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.638 1.708 make_m2s 4572 13.5 0.053 0.057 1.604 1.641 make_images 4572 14.5 0.133 0.142 1.522 1.559 mp_waitany 12084 13.8 1.273 1.484 1.273 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.369 1.402 mp_alltoall_d11v 2130 13.8 1.211 1.376 1.211 1.376 fft3d_ps 1201 14.6 0.371 0.475 1.282 1.351 grid_collocate_task_list 119 9.7 1.289 1.350 1.289 1.350 fft_wrap_pw1pw2_140 487 13.2 0.183 0.199 1.260 1.330 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.702 1.119 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.740000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.272727, yerr=0.962091 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 482.353152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 852044. 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 0.031 0.060 40.182 40.186 qs_mol_dyn_low 1 2.0 0.003 0.004 39.716 39.723 qs_forces 11 3.9 0.029 0.037 39.660 39.661 qs_energies 11 4.9 0.001 0.001 37.948 37.977 scf_env_do_scf 11 5.9 0.002 0.006 32.623 32.623 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.205 30.206 dbcsr_multiply_generic 2286 12.5 0.102 0.108 22.402 22.760 qs_scf_new_mos 108 7.5 0.001 0.001 21.120 21.366 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.120 21.365 ot_scf_mini 108 9.5 0.002 0.003 20.229 20.402 multiply_cannon 2286 13.5 0.207 0.214 17.489 19.043 velocity_verlet 10 3.0 0.001 0.002 18.010 18.011 multiply_cannon_loop 2286 14.5 0.891 0.964 16.404 17.806 ot_mini 108 10.5 0.001 0.001 12.927 13.162 mp_waitall_1 200699 16.5 6.623 11.976 6.623 11.976 multiply_cannon_metrocomm3 27432 15.5 0.066 0.069 4.515 10.787 qs_ot_get_derivative 108 11.5 0.001 0.001 10.484 10.660 multiply_cannon_multrec 27432 15.5 2.172 5.681 6.048 9.790 rebuild_ks_matrix 119 8.3 0.000 0.000 7.128 7.268 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.127 7.267 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.285 6.411 dbcsr_mm_accdrv_process 47894 16.0 2.941 5.161 3.807 5.633 qs_ot_get_p 119 10.4 0.001 0.001 4.437 4.670 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.601 4.467 sum_up_and_integrate 119 10.3 0.024 0.027 4.136 4.141 integrate_v_rspace 119 11.3 0.003 0.013 4.111 4.118 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.051 4.114 apply_single 119 13.6 0.000 0.000 3.051 4.114 init_scf_run 11 5.9 0.000 0.001 4.085 4.086 scf_env_initial_rho_setup 11 6.9 0.027 0.033 4.085 4.086 mp_sum_l 7207 12.9 2.084 4.010 2.084 4.010 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.749 3.783 calculate_rho_elec 119 8.7 0.021 0.024 3.749 3.782 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.004 3.022 rs_pw_transfer 974 11.9 0.010 0.011 2.551 2.986 multiply_cannon_sync_h2d 27432 15.5 2.212 2.912 2.212 2.912 make_m2s 4572 13.5 0.052 0.054 2.408 2.629 calculate_first_density_matrix 1 7.0 0.000 0.000 2.566 2.593 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.581 2.581 make_images 4572 14.5 0.200 0.237 2.319 2.538 density_rs2pw 119 9.7 0.004 0.004 2.079 2.490 init_scf_loop 11 6.9 0.000 0.000 2.396 2.398 ot_diis_step 108 11.5 0.011 0.011 2.394 2.395 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.257 2.257 cp_fm_redistribute_end 50 14.0 1.143 2.229 1.147 2.232 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.083 2.175 cp_fm_diag_elpa_base 50 14.0 1.053 2.133 1.081 2.173 calculate_dm_sparse 119 9.5 0.000 0.001 2.026 2.104 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.944 1.946 pw_transfer 1439 11.6 0.066 0.070 1.907 1.938 grid_integrate_task_list 119 12.3 1.833 1.925 1.833 1.925 jit_kernel_multiply 10 16.1 0.815 1.912 0.815 1.912 potential_pw2rs 119 12.3 0.006 0.006 1.863 1.872 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.815 1.847 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.691 1.731 multiply_cannon_metrocomm1 27432 15.5 0.030 0.034 0.971 1.687 make_images_data 4572 15.5 0.044 0.051 1.121 1.541 prepare_preconditioner 11 7.9 0.000 0.000 1.501 1.527 make_preconditioner 11 8.9 0.000 0.000 1.500 1.527 acc_transpose_blocks 27432 15.5 0.108 0.113 1.194 1.494 fft_wrap_pw1pw2_140 487 13.2 0.203 0.214 1.435 1.468 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.398 1.453 wfi_extrapolate 11 7.9 0.001 0.001 1.442 1.442 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.972 1.437 fft3d_ps 1201 14.6 0.519 0.575 1.364 1.388 grid_collocate_task_list 119 9.7 1.229 1.354 1.229 1.354 mp_alltoall_d11v 2130 13.8 1.155 1.271 1.155 1.271 mp_allgather_i34 2286 14.5 0.528 1.268 0.528 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.248 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.157 1.204 mp_waitany 5720 13.7 0.551 1.026 0.551 1.026 mp_sum_d 4135 12.0 0.571 1.016 0.571 1.016 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.982 1.009 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.146 0.576 1.006 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.899 0.913 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.664 0.895 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.186000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=459.818182, yerr=1.465865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 516.337664E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 2396442. 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 0.047 0.068 33.480 33.481 qs_mol_dyn_low 1 2.0 0.003 0.004 33.166 33.187 qs_forces 11 3.9 0.002 0.003 33.061 33.062 qs_energies 11 4.9 0.001 0.001 31.471 31.473 scf_env_do_scf 11 5.9 0.001 0.002 26.826 26.826 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 24.292 24.292 dbcsr_multiply_generic 2286 12.5 0.096 0.098 17.339 17.426 qs_scf_new_mos 108 7.5 0.001 0.001 16.011 16.044 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.011 16.044 velocity_verlet 10 3.0 0.001 0.002 15.386 15.389 ot_scf_mini 108 9.5 0.002 0.003 15.294 15.315 multiply_cannon 2286 13.5 0.197 0.204 13.999 14.827 multiply_cannon_loop 2286 14.5 0.629 0.659 13.195 14.061 ot_mini 108 10.5 0.001 0.001 9.786 9.800 qs_ot_get_derivative 108 11.5 0.001 0.002 8.295 8.317 multiply_cannon_multrec 18288 15.5 1.944 2.886 7.082 7.984 rebuild_ks_matrix 119 8.3 0.000 0.000 6.438 6.452 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.437 6.452 dbcsr_mm_accdrv_process 38222 16.0 4.078 5.292 5.053 6.391 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.684 5.697 mp_waitall_1 158411 16.6 3.297 4.756 3.297 4.756 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.744 4.397 sum_up_and_integrate 119 10.3 0.031 0.032 4.010 4.015 integrate_v_rspace 119 11.3 0.002 0.003 3.979 3.988 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.515 3.527 calculate_rho_elec 119 8.7 0.031 0.031 3.514 3.527 init_scf_run 11 5.9 0.000 0.001 3.470 3.470 scf_env_initial_rho_setup 11 6.9 0.012 0.014 3.470 3.470 qs_ot_get_p 119 10.4 0.001 0.001 3.334 3.354 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 2.050 3.263 rs_pw_transfer 974 11.9 0.009 0.010 2.325 2.582 init_scf_loop 11 6.9 0.000 0.000 2.516 2.517 jit_kernel_multiply 12 16.3 0.923 2.383 0.923 2.383 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.065 2.364 apply_single 119 13.6 0.000 0.000 2.065 2.364 density_rs2pw 119 9.7 0.004 0.004 2.019 2.286 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.250 2.255 calculate_first_density_matrix 1 7.0 0.000 0.000 2.211 2.222 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.987 1.988 make_m2s 4572 13.5 0.044 0.045 1.827 1.984 pw_transfer 1439 11.6 0.066 0.070 1.934 1.946 make_images 4572 14.5 0.191 0.203 1.741 1.897 grid_integrate_task_list 119 12.3 1.794 1.881 1.794 1.881 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.841 1.855 calculate_dm_sparse 119 9.5 0.000 0.001 1.803 1.818 potential_pw2rs 119 12.3 0.007 0.008 1.771 1.777 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.730 1.739 cp_fm_diag_elpa_base 50 14.0 1.707 1.720 1.728 1.738 prepare_preconditioner 11 7.9 0.000 0.000 1.718 1.721 make_preconditioner 11 8.9 0.000 0.000 1.718 1.721 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.573 1.657 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.646 1.647 multiply_cannon_sync_h2d 18288 15.5 1.414 1.592 1.414 1.592 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.575 1.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.504 1.510 fft_wrap_pw1pw2_140 487 13.2 0.255 0.260 1.466 1.481 mp_sum_l 7207 12.9 1.125 1.473 1.125 1.473 ot_diis_step 108 11.5 0.011 0.011 1.471 1.471 grid_collocate_task_list 119 9.7 1.214 1.347 1.214 1.347 fft3d_ps 1201 14.6 0.529 0.546 1.325 1.340 acc_transpose_blocks 18288 15.5 0.075 0.078 1.206 1.235 wfi_extrapolate 11 7.9 0.001 0.001 1.200 1.200 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.182 1.185 make_images_data 4572 15.5 0.044 0.048 0.809 0.984 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.945 0.946 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.871 0.893 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.695 0.888 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.824 0.826 acc_transpose_blocks_kernels 18288 16.5 0.208 0.218 0.768 0.788 mp_alltoall_d11v 2130 13.8 0.693 0.786 0.693 0.786 mp_waitany 9880 13.7 0.506 0.770 0.506 0.770 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.665 0.749 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.494 0.749 cp_fm_cholesky_invert 11 10.9 0.718 0.722 0.718 0.722 mp_alltoall_z22v 1201 16.6 0.646 0.708 0.646 0.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.481000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=491.909091, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 550.875136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.092 36.421 36.423 qs_mol_dyn_low 1 2.0 0.003 0.004 36.111 36.144 qs_forces 11 3.9 0.003 0.003 36.046 36.047 qs_energies 11 4.9 0.003 0.019 34.287 34.294 scf_env_do_scf 11 5.9 0.001 0.002 29.130 29.131 scf_env_do_scf_inner_loop 108 6.5 0.003 0.012 25.707 25.708 dbcsr_multiply_generic 2286 12.5 0.100 0.104 18.712 18.825 velocity_verlet 10 3.0 0.003 0.011 17.913 17.915 qs_scf_new_mos 108 7.5 0.001 0.001 17.053 17.105 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.052 17.104 ot_scf_mini 108 9.5 0.002 0.003 16.117 16.168 multiply_cannon 2286 13.5 0.226 0.282 15.096 15.574 multiply_cannon_loop 2286 14.5 0.931 0.961 14.125 14.514 ot_mini 108 10.5 0.001 0.001 9.915 9.979 multiply_cannon_multrec 27432 15.5 2.332 3.033 8.569 8.931 qs_ot_get_derivative 108 11.5 0.001 0.002 8.104 8.157 dbcsr_mm_accdrv_process 47916 15.9 5.202 6.917 6.145 7.359 rebuild_ks_matrix 119 8.3 0.000 0.000 6.682 6.730 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.682 6.729 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.951 5.992 sum_up_and_integrate 119 10.3 0.035 0.038 3.890 3.899 integrate_v_rspace 119 11.3 0.003 0.003 3.855 3.864 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.421 3.784 init_scf_run 11 5.9 0.000 0.001 3.749 3.749 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.748 3.749 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.646 3.680 calculate_rho_elec 119 8.7 0.040 0.046 3.645 3.679 qs_ot_get_p 119 10.4 0.001 0.001 3.592 3.671 init_scf_loop 11 6.9 0.001 0.006 3.393 3.394 mp_waitall_1 137007 16.6 2.166 2.964 2.166 2.964 prepare_preconditioner 11 7.9 0.000 0.000 2.528 2.538 make_preconditioner 11 8.9 0.000 0.001 2.528 2.538 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.134 2.462 calculate_first_density_matrix 1 7.0 0.000 0.002 2.365 2.369 make_m2s 4572 13.5 0.054 0.056 2.216 2.334 rs_pw_transfer 974 11.9 0.009 0.009 2.134 2.328 qs_ot_p2m_diag 50 11.0 0.016 0.024 2.263 2.271 density_rs2pw 119 9.7 0.004 0.004 2.050 2.236 make_images 4572 14.5 0.271 0.331 2.109 2.226 acc_transpose_blocks 27432 15.5 0.109 0.112 1.816 2.207 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.998 2.161 apply_single 119 13.6 0.000 0.000 1.998 2.161 pw_transfer 1439 11.6 0.066 0.070 2.082 2.115 calculate_dm_sparse 119 9.5 0.000 0.000 2.022 2.081 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.989 2.027 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.936 1.964 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.947 1.948 grid_integrate_task_list 119 12.3 1.815 1.925 1.815 1.925 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 1.092 1.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.858 1.860 jit_kernel_multiply 10 16.0 0.882 1.824 0.882 1.824 ot_diis_step 108 11.5 0.012 0.012 1.770 1.771 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.688 1.696 cp_fm_diag_elpa_base 50 14.0 1.654 1.670 1.685 1.693 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.658 1.673 fft_wrap_pw1pw2_140 487 13.2 0.290 0.302 1.612 1.650 potential_pw2rs 119 12.3 0.009 0.010 1.634 1.640 acc_transpose_blocks_kernels 27432 16.5 0.268 0.276 1.194 1.577 fft3d_ps 1201 14.6 0.557 0.606 1.423 1.450 grid_collocate_task_list 119 9.7 1.221 1.349 1.221 1.349 mp_sum_l 7207 12.9 1.011 1.346 1.011 1.346 wfi_extrapolate 11 7.9 0.001 0.001 1.322 1.323 jit_kernel_transpose 5 15.6 0.926 1.307 0.926 1.307 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.209 1.220 cp_fm_upper_to_full 72 14.2 0.808 1.155 0.808 1.155 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.100 1.120 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.107 1.108 dbcsr_complete_redistribute 329 12.2 0.132 0.177 0.834 1.103 multiply_cannon_sync_h2d 27432 15.5 1.000 1.067 1.000 1.067 make_images_data 4572 15.5 0.044 0.048 0.853 0.988 mp_alltoall_d11v 2130 13.8 0.765 0.926 0.765 0.926 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.728 0.923 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.869 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.603 0.866 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.827 0.832 mp_alltoall_z22v 1201 16.6 0.750 0.782 0.750 0.782 cp_fm_cholesky_invert 11 10.9 0.737 0.741 0.737 0.741 mp_alltoall_i22 627 13.8 0.434 0.740 0.434 0.740 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.423000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=523.000000, yerr=3.330302 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 610.869248E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.031 28.826 28.827 qs_mol_dyn_low 1 2.0 0.003 0.004 28.565 28.571 qs_forces 11 3.9 0.002 0.002 28.506 28.507 qs_energies 11 4.9 0.001 0.001 26.780 26.783 scf_env_do_scf 11 5.9 0.001 0.001 22.147 22.147 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.719 19.720 velocity_verlet 10 3.0 0.001 0.002 14.088 14.091 dbcsr_multiply_generic 2286 12.5 0.092 0.097 11.984 12.118 qs_scf_new_mos 108 7.5 0.001 0.001 10.727 10.746 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.726 10.745 ot_scf_mini 108 9.5 0.002 0.002 10.067 10.092 multiply_cannon 2286 13.5 0.229 0.236 9.592 10.011 multiply_cannon_loop 2286 14.5 0.329 0.341 8.723 8.996 multiply_cannon_multrec 9144 15.5 1.597 1.822 5.771 6.063 rebuild_ks_matrix 119 8.3 0.000 0.000 5.930 5.950 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.037 5.930 5.949 ot_mini 108 10.5 0.001 0.001 5.730 5.760 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.260 5.278 qs_ot_get_derivative 108 11.5 0.001 0.002 4.454 4.479 dbcsr_mm_accdrv_process 12550 15.8 3.066 3.399 4.072 4.169 sum_up_and_integrate 119 10.3 0.037 0.041 3.618 3.623 integrate_v_rspace 119 11.3 0.003 0.003 3.580 3.586 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.456 3.464 calculate_rho_elec 119 8.7 0.060 0.061 3.456 3.463 init_scf_run 11 5.9 0.000 0.001 3.217 3.217 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.217 3.217 qs_ot_get_p 119 10.4 0.001 0.001 2.600 2.637 init_scf_loop 11 6.9 0.000 0.000 2.408 2.409 calculate_first_density_matrix 1 7.0 0.000 0.000 2.110 2.110 pw_transfer 1439 11.6 0.066 0.069 2.021 2.033 mp_waitall_1 115863 16.7 1.465 1.955 1.465 1.955 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.927 1.941 density_rs2pw 119 9.7 0.004 0.004 1.792 1.938 grid_integrate_task_list 119 12.3 1.854 1.922 1.854 1.922 make_m2s 4572 13.5 0.035 0.036 1.641 1.782 rs_pw_transfer 974 11.9 0.008 0.008 1.625 1.759 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.717 1.719 calculate_dm_sparse 119 9.5 0.000 0.000 1.692 1.709 make_images 4572 14.5 0.268 0.300 1.552 1.691 prepare_preconditioner 11 7.9 0.000 0.000 1.673 1.678 make_preconditioner 11 8.9 0.000 0.000 1.673 1.678 fft_wrap_pw1pw2_140 487 13.2 0.367 0.376 1.595 1.607 jit_kernel_multiply 9 15.6 0.969 1.595 0.969 1.595 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.565 1.590 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.527 1.528 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.526 1.526 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.462 1.479 grid_collocate_task_list 119 9.7 1.271 1.388 1.271 1.388 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.380 1.387 potential_pw2rs 119 12.3 0.010 0.011 1.354 1.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.263 1.271 cp_fm_diag_elpa_base 50 14.0 1.237 1.254 1.261 1.270 fft3d_ps 1201 14.6 0.560 0.570 1.256 1.268 ot_diis_step 108 11.5 0.013 0.013 1.264 1.264 mp_bcast_b_src 168 10.2 1.084 1.229 1.084 1.229 external_control 118 7.2 0.071 1.130 1.151 1.215 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.210 1.211 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.147 1.167 apply_single 119 13.6 0.000 0.000 1.147 1.166 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.123 1.127 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.084 1.096 wfi_extrapolate 11 7.9 0.001 0.001 1.061 1.061 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.747 0.945 make_images_data 4572 15.5 0.038 0.042 0.766 0.932 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.868 0.920 acc_transpose_blocks 9144 15.5 0.038 0.038 0.897 0.909 cp_fm_cholesky_invert 11 10.9 0.840 0.843 0.840 0.843 multiply_cannon_sync_h2d 9144 15.5 0.713 0.802 0.713 0.802 mp_alltoall_d11v 2130 13.8 0.713 0.802 0.713 0.802 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.791 0.793 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.450 0.766 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.703 0.711 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.664 0.711 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.657 0.667 mp_alltoall_z22v 1201 16.6 0.571 0.604 0.571 0.604 mp_allgather_i34 2286 14.5 0.201 0.593 0.201 0.593 mp_waitany 5200 13.7 0.461 0.585 0.461 0.585 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.827000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.818182, yerr=4.323681 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 762.675200E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.065 41.267 41.268 qs_mol_dyn_low 1 2.0 0.003 0.006 40.845 40.851 qs_forces 11 3.9 0.035 0.069 40.783 40.784 qs_energies 11 4.9 0.001 0.001 38.772 38.798 scf_env_do_scf 11 5.9 0.001 0.001 32.827 32.827 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.029 25.030 velocity_verlet 10 3.0 0.003 0.003 23.119 23.124 dbcsr_multiply_generic 2286 12.5 0.101 0.104 17.179 17.396 qs_scf_new_mos 108 7.5 0.001 0.001 15.416 15.517 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.415 15.516 ot_scf_mini 108 9.5 0.002 0.002 14.348 14.449 multiply_cannon 2286 13.5 0.302 0.307 13.410 14.424 multiply_cannon_loop 2286 14.5 0.342 0.349 12.183 13.194 ot_mini 108 10.5 0.001 0.001 8.580 8.698 multiply_cannon_multrec 9144 15.5 3.405 4.703 8.546 8.619 init_scf_loop 11 6.9 0.000 0.000 7.771 7.773 rebuild_ks_matrix 119 8.3 0.000 0.000 7.209 7.353 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.208 7.353 prepare_preconditioner 11 7.9 0.000 0.000 6.811 6.825 make_preconditioner 11 8.9 0.000 0.000 6.811 6.825 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.351 6.706 qs_ot_get_derivative 108 11.5 0.001 0.001 6.576 6.678 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.513 6.644 dbcsr_mm_accdrv_process 12550 15.8 4.186 5.594 5.016 6.354 cp_fm_upper_to_full 72 14.2 3.219 4.627 3.219 4.627 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.160 4.162 calculate_rho_elec 119 8.7 0.118 0.121 4.159 4.162 sum_up_and_integrate 119 10.3 0.065 0.067 3.947 3.954 integrate_v_rspace 119 11.3 0.003 0.004 3.883 3.889 init_scf_run 11 5.9 0.000 0.001 3.819 3.819 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.819 3.819 qs_ot_get_p 119 10.4 0.001 0.001 3.076 3.215 mp_waitall_1 94719 16.7 2.161 3.172 2.161 3.172 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.374 2.822 dbcsr_complete_redistribute 329 12.2 0.285 0.291 1.965 2.784 pw_transfer 1439 11.6 0.069 0.070 2.627 2.630 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.528 2.532 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.674 2.491 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.205 2.443 apply_single 119 13.6 0.000 0.000 2.204 2.443 calculate_first_density_matrix 1 7.0 0.000 0.000 2.393 2.394 make_m2s 4572 13.5 0.038 0.038 2.225 2.372 mp_alltoall_i22 627 13.8 1.442 2.288 1.442 2.288 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.455 2.265 make_images 4572 14.5 0.351 0.380 2.104 2.251 calculate_dm_sparse 119 9.5 0.000 0.000 2.181 2.194 fft_wrap_pw1pw2_140 487 13.2 0.620 0.625 2.141 2.146 density_rs2pw 119 9.7 0.004 0.004 2.102 2.122 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.142 2.102 grid_integrate_task_list 119 12.3 2.039 2.060 2.039 2.060 ot_diis_step 108 11.5 0.014 0.014 1.982 1.982 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.887 1.888 qs_ot_p2m_diag 50 11.0 0.043 0.045 1.857 1.859 qs_energies_init_hamiltonians 11 5.9 0.004 0.005 1.831 1.855 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.636 1.688 mp_sum_l 7207 12.9 0.997 1.675 0.997 1.675 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.628 1.660 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.590 1.591 fft3d_ps 1201 14.6 0.594 0.605 1.541 1.548 grid_collocate_task_list 119 9.7 1.475 1.484 1.475 1.484 rs_pw_transfer 974 11.9 0.009 0.009 1.440 1.472 cp_fm_cholesky_invert 11 10.9 1.393 1.396 1.393 1.396 hybrid_alltoall_any 4725 16.4 0.088 0.149 1.136 1.366 potential_pw2rs 119 12.3 0.014 0.015 1.363 1.366 wfi_extrapolate 11 7.9 0.001 0.001 1.362 1.362 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.315 1.315 cp_fm_diag_elpa_base 50 14.0 1.169 1.222 1.313 1.314 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.258 1.262 make_images_data 4572 15.5 0.042 0.045 1.064 1.250 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.139 1.156 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.111 1.130 mp_alltoall_d11v 2130 13.8 1.051 1.078 1.051 1.078 multiply_cannon_sync_h2d 9144 15.5 1.045 1.047 1.045 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.987 1.034 acc_transpose_blocks 9144 15.5 0.038 0.039 0.952 0.954 qs_create_task_list 11 7.9 0.000 0.001 0.937 0.949 generate_qs_task_list 11 8.9 0.369 0.389 0.937 0.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.907 0.921 jit_kernel_multiply 5 15.5 0.803 0.892 0.803 0.892 mp_alltoall_z22v 1201 16.6 0.810 0.833 0.810 0.833 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.268000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.272727, yerr=16.749985 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 497.721344E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 2269476. 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 0.011 0.031 81.833 81.834 qs_mol_dyn_low 1 2.0 0.003 0.004 81.570 81.580 qs_forces 11 3.9 0.003 0.003 81.507 81.507 qs_energies 11 4.9 0.001 0.001 78.681 78.693 scf_env_do_scf 11 5.9 0.001 0.001 69.912 69.914 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.516 64.516 dbcsr_multiply_generic 2055 12.4 0.107 0.109 51.242 51.536 qs_scf_new_mos 99 7.5 0.000 0.001 47.353 47.487 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.353 47.486 ot_scf_mini 99 9.5 0.002 0.002 45.011 45.079 multiply_cannon 2055 13.4 0.177 0.182 43.053 43.779 multiply_cannon_loop 2055 14.4 1.500 1.533 42.131 42.900 velocity_verlet 10 3.0 0.001 0.001 42.456 42.456 ot_mini 99 10.5 0.001 0.001 27.191 27.250 qs_ot_get_derivative 99 11.5 0.001 0.002 20.409 20.475 multiply_cannon_multrec 49320 15.4 12.525 13.230 17.750 19.250 rebuild_ks_matrix 110 8.3 0.000 0.000 14.465 14.566 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.465 14.566 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.681 12.765 mp_waitall_1 220248 16.4 11.133 12.478 11.133 12.478 multiply_cannon_sync_h2d 49320 15.4 10.371 10.975 10.371 10.975 qs_ot_get_p 110 10.4 0.001 0.001 9.482 9.598 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.442 8.998 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.994 8.452 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.220 7.713 apply_single 110 13.6 0.000 0.000 7.220 7.713 sum_up_and_integrate 110 10.3 0.036 0.043 7.036 7.053 integrate_v_rspace 110 11.3 0.003 0.004 7.000 7.024 init_scf_run 11 5.9 0.000 0.001 6.747 6.748 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.747 6.748 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.480 6.606 calculate_rho_elec 110 8.6 0.021 0.026 6.479 6.605 ot_diis_step 99 11.5 0.006 0.006 6.561 6.561 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.430 6.450 dbcsr_mm_accdrv_process 87628 16.1 1.880 1.952 5.101 6.039 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.580 5.580 init_scf_loop 11 6.9 0.000 0.000 5.370 5.371 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.289 5.334 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.026 5.050 cp_fm_diag_elpa_base 48 14.0 5.014 5.038 5.025 5.049 mp_sum_l 6514 12.8 3.979 4.644 3.979 4.644 rs_pw_transfer 902 11.9 0.012 0.013 3.622 4.345 density_rs2pw 110 9.6 0.004 0.005 3.321 4.072 wfi_extrapolate 11 7.9 0.001 0.001 3.994 3.994 multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.355 3.917 make_m2s 4110 13.4 0.061 0.066 3.749 3.849 calculate_dm_sparse 110 9.5 0.001 0.001 3.696 3.814 make_images 4110 14.4 0.177 0.191 3.653 3.757 jit_kernel_multiply 13 15.9 2.945 3.633 2.945 3.633 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.575 3.580 grid_integrate_task_list 110 12.3 3.241 3.406 3.241 3.406 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.209 3.271 prepare_preconditioner 11 7.9 0.000 0.000 3.215 3.240 make_preconditioner 11 8.9 0.000 0.000 3.215 3.240 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.089 3.145 pw_transfer 1331 11.6 0.055 0.065 3.064 3.141 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.975 3.054 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.003 3.048 calculate_first_density_matrix 1 7.0 0.000 0.000 2.667 2.671 mp_waitany 14300 13.8 1.797 2.662 1.797 2.662 fft_wrap_pw1pw2_140 451 13.1 0.451 0.499 2.552 2.650 potential_pw2rs 110 12.3 0.006 0.007 2.579 2.597 mp_alltoall_d11v 2046 13.8 1.991 2.555 1.991 2.555 grid_collocate_task_list 110 9.6 2.082 2.327 2.082 2.327 fft3d_ps 1111 14.6 0.791 0.883 2.171 2.224 acc_transpose_blocks 49320 15.4 0.204 0.212 2.066 2.135 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.913 1.934 mp_sum_d 3889 11.9 1.321 1.902 1.321 1.902 make_images_data 4110 15.4 0.042 0.046 1.723 1.847 cp_fm_cholesky_invert 11 10.9 1.790 1.793 1.790 1.793 hybrid_alltoall_any 4261 16.3 0.082 0.482 1.505 1.783 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.623 1.651 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.913 1.645 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.834000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.727273, yerr=2.489648 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 583.766016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2802245. 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 0.018 0.034 69.544 69.545 qs_mol_dyn_low 1 2.0 0.003 0.004 69.272 69.282 qs_forces 11 3.9 0.004 0.004 69.206 69.206 qs_energies 11 4.9 0.002 0.013 65.876 65.879 scf_env_do_scf 11 5.9 0.001 0.001 56.166 56.169 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.746 48.747 dbcsr_multiply_generic 2055 12.4 0.118 0.128 38.466 38.668 velocity_verlet 10 3.0 0.001 0.002 35.779 35.781 multiply_cannon 2055 13.4 0.220 0.243 32.003 33.075 qs_scf_new_mos 99 7.5 0.001 0.001 32.515 32.696 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.515 32.696 multiply_cannon_loop 2055 14.4 0.915 0.945 30.737 31.904 ot_scf_mini 99 9.5 0.003 0.004 30.870 31.056 ot_mini 99 10.5 0.001 0.001 17.999 18.187 multiply_cannon_multrec 24660 15.4 7.599 9.954 14.902 17.195 rebuild_ks_matrix 110 8.3 0.000 0.000 13.750 13.941 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.749 13.940 qs_ot_get_derivative 99 11.5 0.001 0.001 12.183 12.370 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.106 12.278 mp_waitall_1 176588 16.5 7.558 10.080 7.558 10.080 multiply_cannon_sync_h2d 24660 15.4 7.002 8.022 7.002 8.022 multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 5.165 7.617 dbcsr_mm_accdrv_process 52282 16.1 5.344 6.752 7.143 7.477 init_scf_loop 11 6.9 0.001 0.007 7.385 7.386 init_scf_run 11 5.9 0.000 0.001 7.223 7.224 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.223 7.224 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.514 7.166 apply_single 110 13.6 0.000 0.001 6.514 7.165 sum_up_and_integrate 110 10.3 0.052 0.060 6.605 6.618 integrate_v_rspace 110 11.3 0.003 0.003 6.553 6.567 qs_ot_get_p 110 10.4 0.001 0.002 6.282 6.486 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.105 6.116 calculate_rho_elec 110 8.6 0.040 0.048 6.105 6.115 ot_diis_step 99 11.5 0.010 0.010 5.769 5.770 prepare_preconditioner 11 7.9 0.000 0.000 5.352 5.373 make_preconditioner 11 8.9 0.000 0.001 5.352 5.373 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.599 5.333 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.933 5.084 make_m2s 4110 13.4 0.057 0.060 4.085 4.556 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.454 4.474 make_images 4110 14.4 0.399 0.447 3.976 4.443 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.397 4.398 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.053 4.114 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.034 4.035 density_rs2pw 110 9.6 0.004 0.005 3.237 3.834 pw_transfer 1331 11.6 0.067 0.077 3.605 3.736 calculate_first_density_matrix 1 7.0 0.000 0.001 3.654 3.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.498 3.630 rs_pw_transfer 902 11.9 0.012 0.013 2.966 3.587 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.482 3.494 cp_fm_diag_elpa_base 48 14.0 3.436 3.455 3.479 3.491 wfi_extrapolate 11 7.9 0.001 0.001 3.480 3.480 grid_integrate_task_list 110 12.3 3.151 3.339 3.151 3.339 jit_kernel_multiply 11 16.1 1.446 3.303 1.446 3.303 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.120 3.229 fft_wrap_pw1pw2_140 451 13.1 0.524 0.540 3.008 3.140 calculate_dm_sparse 110 9.5 0.001 0.001 2.954 2.985 make_images_data 4110 15.4 0.046 0.050 2.311 2.784 hybrid_alltoall_any 4261 16.3 0.102 0.440 2.031 2.755 fft3d_ps 1111 14.6 1.107 1.326 2.466 2.611 mp_sum_l 6514 12.8 1.751 2.551 1.751 2.551 grid_collocate_task_list 110 9.6 2.050 2.492 2.050 2.492 cp_fm_cholesky_invert 11 10.9 2.485 2.491 2.485 2.491 potential_pw2rs 110 12.3 0.008 0.009 2.397 2.414 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.978 1.978 mp_alltoall_d11v 2046 13.8 1.722 1.966 1.722 1.966 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.929 1.952 mp_waitany 10164 13.8 1.274 1.875 1.274 1.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.805 1.822 multiply_cannon_metrocomm4 22605 15.4 0.076 0.079 0.797 1.697 mp_allgather_i34 2055 14.4 0.593 1.624 0.593 1.624 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.214 1.010 1.624 mp_irecv_dv 57340 16.2 0.671 1.579 0.671 1.579 acc_transpose_blocks 24660 15.4 0.110 0.114 1.534 1.569 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.554 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.545000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.545455, yerr=6.485840 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 657.543168E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.036 61.859 61.860 qs_mol_dyn_low 1 2.0 0.003 0.005 60.655 61.575 qs_forces 11 3.9 0.003 0.003 60.517 60.518 qs_energies 11 4.9 0.001 0.006 57.293 57.296 scf_env_do_scf 11 5.9 0.001 0.001 49.391 49.391 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.969 40.969 velocity_verlet 10 3.0 0.001 0.002 32.498 32.501 dbcsr_multiply_generic 2055 12.4 0.108 0.113 29.443 29.693 qs_scf_new_mos 99 7.5 0.001 0.001 25.899 25.993 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.898 25.993 ot_scf_mini 99 9.5 0.002 0.003 24.678 24.787 multiply_cannon 2055 13.4 0.212 0.227 23.152 24.549 multiply_cannon_loop 2055 14.4 0.614 0.628 21.946 22.894 ot_mini 99 10.5 0.001 0.001 14.587 14.704 rebuild_ks_matrix 110 8.3 0.000 0.000 12.412 12.526 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.412 12.526 multiply_cannon_multrec 16440 15.4 3.861 4.968 9.850 11.480 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.931 11.035 mp_waitall_1 139946 16.5 7.913 10.915 7.913 10.915 qs_ot_get_derivative 99 11.5 0.001 0.002 10.079 10.190 init_scf_loop 11 6.9 0.001 0.004 8.388 8.389 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 5.225 8.082 dbcsr_mm_accdrv_process 34862 16.1 4.819 6.065 5.844 6.812 prepare_preconditioner 11 7.9 0.000 0.001 6.607 6.626 make_preconditioner 11 8.9 0.000 0.001 6.607 6.626 sum_up_and_integrate 110 10.3 0.060 0.061 6.539 6.557 integrate_v_rspace 110 11.3 0.003 0.003 6.479 6.497 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.922 6.284 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.978 5.989 calculate_rho_elec 110 8.6 0.059 0.059 5.978 5.989 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.067 5.498 apply_single 110 13.6 0.000 0.000 5.067 5.498 init_scf_run 11 5.9 0.000 0.001 5.480 5.480 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.479 5.480 qs_ot_get_p 110 10.4 0.001 0.002 5.283 5.421 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.184 4.868 make_m2s 4110 13.4 0.050 0.051 4.190 4.580 ot_diis_step 99 11.5 0.010 0.011 4.481 4.481 make_images 4110 14.4 0.392 0.512 4.075 4.463 density_rs2pw 110 9.6 0.004 0.005 3.082 4.306 multiply_cannon_sync_h2d 16440 15.4 3.671 4.206 3.671 4.206 rs_pw_transfer 902 11.9 0.010 0.011 2.676 3.889 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.716 3.722 pw_transfer 1331 11.6 0.066 0.073 3.649 3.658 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.542 3.553 grid_integrate_task_list 110 12.3 3.173 3.434 3.173 3.434 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.372 3.382 fft_wrap_pw1pw2_140 451 13.1 0.642 0.649 3.066 3.079 make_images_data 4110 15.4 0.043 0.047 2.487 2.982 wfi_extrapolate 11 7.9 0.001 0.001 2.965 2.965 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.219 2.868 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.829 2.836 cp_fm_diag_elpa_base 48 14.0 2.764 2.789 2.827 2.834 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.804 2.805 cp_fm_cholesky_invert 11 10.9 2.562 2.568 2.562 2.568 calculate_dm_sparse 110 9.5 0.001 0.001 2.492 2.519 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.452 2.502 mp_waitany 17072 13.8 1.209 2.489 1.209 2.489 grid_collocate_task_list 110 9.6 2.082 2.482 2.082 2.482 calculate_first_density_matrix 1 7.0 0.000 0.003 2.429 2.431 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.891 2.423 fft3d_ps 1111 14.6 1.089 1.099 2.359 2.369 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.283 2.352 mp_irecv_dv 48980 15.7 0.822 2.295 0.822 2.295 potential_pw2rs 110 12.3 0.011 0.011 2.267 2.273 mp_alltoall_d11v 2046 13.8 1.767 2.190 1.767 2.190 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.183 0.932 2.144 mp_sum_l 6514 12.8 1.486 2.118 1.486 2.118 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.992 1.993 dbcsr_complete_redistribute 325 12.2 0.332 0.365 1.472 1.923 jit_kernel_multiply 8 16.8 0.634 1.827 0.634 1.827 cp_fm_upper_to_full 70 14.2 1.382 1.766 1.382 1.766 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.675 1.693 mp_allgather_i34 2055 14.4 0.528 1.673 0.528 1.673 cp_fm_cholesky_decompose 22 10.9 1.529 1.552 1.529 1.552 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.501 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.024 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.452 1.464 rs_gather_matrices 110 12.3 0.234 0.262 0.961 1.343 acc_transpose_blocks 16440 15.4 0.073 0.077 1.212 1.262 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.240 1.247 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.860000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=621.090909, yerr=8.404053 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 728.297472E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.058 66.220 66.221 qs_mol_dyn_low 1 2.0 0.003 0.004 65.944 65.990 qs_forces 11 3.9 0.005 0.006 65.624 65.624 qs_energies 11 4.9 0.001 0.001 62.199 62.203 scf_env_do_scf 11 5.9 0.001 0.001 53.891 53.893 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.259 42.259 velocity_verlet 10 3.0 0.002 0.002 37.100 37.113 dbcsr_multiply_generic 2055 12.4 0.114 0.121 30.341 30.523 qs_scf_new_mos 99 7.5 0.001 0.001 27.214 27.324 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.213 27.324 ot_scf_mini 99 9.5 0.003 0.003 25.592 25.709 multiply_cannon 2055 13.4 0.244 0.272 23.584 24.691 multiply_cannon_loop 2055 14.4 0.880 0.900 22.074 22.659 ot_mini 99 10.5 0.001 0.001 15.003 15.141 multiply_cannon_multrec 24660 15.4 4.526 8.017 13.758 14.986 rebuild_ks_matrix 110 8.3 0.000 0.000 12.213 12.328 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.213 12.327 init_scf_loop 11 6.9 0.000 0.000 11.592 11.593 qs_ot_get_derivative 99 11.5 0.001 0.001 10.868 10.986 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.777 10.877 dbcsr_mm_accdrv_process 52304 16.0 7.442 9.187 9.085 10.248 prepare_preconditioner 11 7.9 0.000 0.000 9.852 9.866 make_preconditioner 11 8.9 0.000 0.000 9.852 9.866 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.070 9.545 sum_up_and_integrate 110 10.3 0.068 0.071 6.524 6.540 integrate_v_rspace 110 11.3 0.003 0.003 6.456 6.470 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.099 6.108 calculate_rho_elec 110 8.6 0.078 0.081 6.098 6.107 mp_waitall_1 121746 16.5 4.071 6.106 4.071 6.106 qs_ot_get_p 110 10.4 0.001 0.001 5.598 5.768 make_m2s 4110 13.4 0.059 0.061 5.185 5.621 init_scf_run 11 5.9 0.000 0.001 5.516 5.516 scf_env_initial_rho_setup 11 6.9 0.002 0.003 5.516 5.516 make_images 4110 14.4 0.575 0.694 5.045 5.478 cp_fm_upper_to_full 70 14.2 3.336 4.856 3.336 4.856 ot_diis_step 99 11.5 0.011 0.011 4.099 4.100 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.013 4.086 apply_single 110 13.6 0.000 0.000 4.013 4.086 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.834 3.850 dbcsr_complete_redistribute 325 12.2 0.416 0.465 2.652 3.803 pw_transfer 1331 11.6 0.066 0.074 3.744 3.777 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.637 3.674 density_rs2pw 110 9.6 0.004 0.004 3.028 3.538 grid_integrate_task_list 110 12.3 3.269 3.434 3.269 3.434 multiply_cannon_sync_h2d 24660 15.4 3.213 3.406 3.213 3.406 jit_kernel_multiply 12 15.9 1.309 3.391 1.309 3.391 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.366 3.366 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.240 3.299 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.116 3.261 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.390 3.238 fft_wrap_pw1pw2_140 451 13.1 0.671 0.693 3.122 3.161 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.986 3.051 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.221 2.989 make_images_data 4110 15.4 0.045 0.050 2.560 2.981 wfi_extrapolate 11 7.9 0.001 0.001 2.973 2.973 calculate_dm_sparse 110 9.5 0.001 0.001 2.924 2.956 rs_pw_transfer 902 11.9 0.010 0.011 2.393 2.949 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.773 2.905 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.839 2.850 cp_fm_diag_elpa_base 48 14.0 2.694 2.752 2.837 2.849 mp_alltoall_i22 605 13.7 1.650 2.798 1.650 2.798 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.764 2.766 cp_fm_cholesky_invert 11 10.9 2.712 2.718 2.712 2.718 calculate_first_density_matrix 1 7.0 0.000 0.000 2.451 2.453 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.419 2.451 grid_collocate_task_list 110 9.6 2.181 2.433 2.181 2.433 fft3d_ps 1111 14.6 1.084 1.115 2.394 2.408 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.303 2.305 potential_pw2rs 110 12.3 0.013 0.013 2.175 2.183 mp_alltoall_d11v 2046 13.8 1.709 1.999 1.709 1.999 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.688 1.724 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.677 1.691 cp_fm_cholesky_decompose 22 10.9 1.613 1.670 1.613 1.670 mp_waitany 13376 13.8 1.065 1.627 1.065 1.627 mp_allgather_i34 2055 14.4 0.604 1.625 0.604 1.625 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.554 acc_transpose_blocks 24660 15.4 0.102 0.104 1.507 1.529 mp_sum_l 6514 12.8 0.879 1.514 0.879 1.514 multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.832 1.443 mp_irecv_dv 62702 16.1 0.733 1.369 0.733 1.369 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.176 0.808 1.368 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.221 1.358 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.221000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.363636, yerr=9.256671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 828.448768E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.051 55.201 55.202 qs_mol_dyn_low 1 2.0 0.003 0.004 54.752 54.759 qs_forces 11 3.9 0.022 0.024 54.687 54.689 qs_energies 11 4.9 0.001 0.001 50.987 50.991 scf_env_do_scf 11 5.9 0.001 0.001 42.610 42.610 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.000 35.001 velocity_verlet 10 3.0 0.002 0.005 30.943 30.947 dbcsr_multiply_generic 2055 12.4 0.104 0.110 22.607 22.759 qs_scf_new_mos 99 7.5 0.001 0.001 19.966 20.017 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.966 20.017 ot_scf_mini 99 9.5 0.002 0.002 18.737 18.757 multiply_cannon 2055 13.4 0.242 0.258 17.231 18.678 multiply_cannon_loop 2055 14.4 0.320 0.331 15.871 16.226 rebuild_ks_matrix 110 8.3 0.000 0.000 11.920 11.951 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 11.919 11.950 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.582 10.606 ot_mini 99 10.5 0.001 0.001 10.207 10.223 multiply_cannon_multrec 8220 15.4 3.247 4.590 7.468 8.438 init_scf_loop 11 6.9 0.000 0.000 7.561 7.563 mp_waitall_1 103326 16.6 5.874 7.505 5.874 7.505 sum_up_and_integrate 110 10.3 0.079 0.080 6.505 6.519 qs_ot_get_derivative 99 11.5 0.001 0.001 6.448 6.468 integrate_v_rspace 110 11.3 0.003 0.003 6.426 6.439 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.288 6.301 calculate_rho_elec 110 8.6 0.114 0.114 6.287 6.300 prepare_preconditioner 11 7.9 0.000 0.000 5.884 5.888 make_preconditioner 11 8.9 0.000 0.000 5.884 5.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.468 5.543 init_scf_run 11 5.9 0.000 0.001 5.225 5.226 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.225 5.226 dbcsr_mm_accdrv_process 17442 15.9 2.841 4.000 4.091 5.059 qs_ot_get_p 110 10.4 0.001 0.001 4.642 4.656 make_m2s 4110 13.4 0.039 0.040 4.148 4.422 make_images 4110 14.4 0.636 0.690 4.018 4.294 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.954 4.226 pw_transfer 1331 11.6 0.066 0.071 3.943 3.949 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.835 3.846 ot_diis_step 99 11.5 0.012 0.012 3.740 3.740 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.668 3.692 apply_single 110 13.6 0.000 0.000 3.667 3.692 grid_integrate_task_list 110 12.3 3.354 3.535 3.354 3.535 density_rs2pw 110 9.6 0.004 0.004 3.023 3.401 fft_wrap_pw1pw2_140 451 13.1 0.838 0.849 3.312 3.323 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.306 3.310 multiply_cannon_sync_h2d 8220 15.4 2.918 3.081 2.918 3.081 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.010 3.011 cp_fm_cholesky_invert 11 10.9 2.818 2.822 2.818 2.822 hybrid_alltoall_any 4261 16.3 0.200 0.861 2.357 2.814 make_images_data 4110 15.4 0.037 0.043 2.370 2.767 wfi_extrapolate 11 7.9 0.001 0.001 2.757 2.757 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.698 2.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.573 2.574 rs_pw_transfer 902 11.9 0.010 0.010 2.166 2.570 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 calculate_dm_sparse 110 9.5 0.001 0.001 2.443 2.487 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.466 2.473 cp_fm_diag_elpa_base 48 14.0 2.410 2.436 2.464 2.472 fft3d_ps 1111 14.6 1.133 1.150 2.373 2.385 calculate_first_density_matrix 1 7.0 0.000 0.000 2.373 2.375 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.227 2.248 potential_pw2rs 110 12.3 0.016 0.016 2.059 2.064 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.772 1.984 mp_alltoall_d11v 2046 13.8 1.678 1.961 1.678 1.961 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.855 1.874 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.753 1.762 jit_kernel_multiply 10 15.6 0.938 1.741 0.938 1.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.668 1.673 cp_fm_cholesky_decompose 22 10.9 1.628 1.656 1.628 1.656 qs_env_update_s_mstruct 11 6.9 0.001 0.005 1.518 1.645 mp_allgather_i34 2055 14.4 0.527 1.625 0.527 1.625 dbcsr_complete_redistribute 325 12.2 0.557 0.589 1.402 1.499 mp_waitany 9240 13.8 1.066 1.492 1.066 1.492 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.415 1.426 qs_create_task_list 11 7.9 0.003 0.003 1.228 1.333 generate_qs_task_list 11 8.9 0.376 0.447 1.226 1.331 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.164 0.800 1.207 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.166 1.197 rs_gather_matrices 110 12.3 0.326 0.373 0.923 1.158 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.484 1.117 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.202000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=779.727273, yerr=12.307359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 1.361097E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.065 0.083 87.509 87.517 qs_mol_dyn_low 1 2.0 0.003 0.009 87.077 87.084 qs_forces 11 3.9 0.004 0.004 87.000 87.002 qs_energies 11 4.9 0.001 0.001 82.842 82.846 scf_env_do_scf 11 5.9 0.001 0.001 72.862 72.863 velocity_verlet 10 3.0 0.002 0.002 55.577 55.584 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.276 44.278 dbcsr_multiply_generic 2055 12.4 0.119 0.124 28.801 28.884 init_scf_loop 11 6.9 0.000 0.000 28.516 28.519 prepare_preconditioner 11 7.9 0.000 0.000 26.514 26.521 make_preconditioner 11 8.9 0.000 0.000 26.513 26.521 qs_scf_new_mos 99 7.5 0.001 0.001 26.255 26.289 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.254 26.288 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.585 25.987 ot_scf_mini 99 9.5 0.002 0.002 24.527 24.546 multiply_cannon 2055 13.4 0.346 0.366 21.968 22.859 multiply_cannon_loop 2055 14.4 0.340 0.343 20.210 20.601 cp_fm_upper_to_full 70 14.2 12.991 18.646 12.991 18.646 ot_mini 99 10.5 0.001 0.001 14.081 14.101 rebuild_ks_matrix 110 8.3 0.000 0.001 13.936 13.963 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.936 13.962 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.620 12.643 dbcsr_complete_redistribute 325 12.2 1.017 1.040 7.462 10.741 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.463 9.741 qs_ot_get_derivative 99 11.5 0.001 0.002 9.634 9.655 multiply_cannon_multrec 8220 15.4 4.363 4.551 9.500 9.636 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.913 9.166 mp_waitall_1 84994 16.7 7.588 8.830 7.588 8.830 mp_alltoall_i22 605 13.7 5.542 8.826 5.542 8.826 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.626 7.660 calculate_rho_elec 110 8.6 0.225 0.226 7.626 7.659 sum_up_and_integrate 110 10.3 0.150 0.150 7.220 7.232 integrate_v_rspace 110 11.3 0.004 0.004 7.070 7.082 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.958 5.785 init_scf_run 11 5.9 0.000 0.001 5.687 5.687 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.687 5.687 make_m2s 4110 13.4 0.043 0.043 5.078 5.562 make_images 4110 14.4 0.880 0.937 4.891 5.375 qs_ot_get_p 110 10.4 0.001 0.001 5.350 5.374 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.675 5.256 apply_single 110 13.6 0.000 0.000 4.675 5.256 dbcsr_mm_accdrv_process 11614 15.7 3.265 3.586 4.995 5.247 cp_fm_cholesky_invert 11 10.9 5.155 5.159 5.155 5.159 pw_transfer 1331 11.6 0.075 0.076 4.979 4.986 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.862 4.869 ot_diis_step 99 11.5 0.015 0.016 4.431 4.431 fft_wrap_pw1pw2_140 451 13.1 1.340 1.346 4.253 4.260 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.622 4.170 multiply_cannon_sync_h2d 8220 15.4 3.947 3.952 3.947 3.952 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.878 3.885 grid_integrate_task_list 110 12.3 3.658 3.713 3.658 3.713 density_rs2pw 110 9.6 0.004 0.004 3.673 3.701 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.691 3.692 hybrid_alltoall_any 4261 16.3 0.257 0.557 2.790 3.505 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.444 3.445 make_images_data 4110 15.4 0.041 0.044 2.757 3.351 wfi_extrapolate 11 7.9 0.001 0.001 3.289 3.289 calculate_dm_sparse 110 9.5 0.001 0.001 3.089 3.112 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.867 2.867 cp_fm_diag_elpa_base 48 14.0 2.317 2.526 2.865 2.865 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.809 2.812 fft3d_ps 1111 14.6 1.297 1.304 2.785 2.793 grid_collocate_task_list 110 9.6 2.631 2.658 2.631 2.658 potential_pw2rs 110 12.3 0.022 0.022 2.362 2.364 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.324 2.329 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.297 2.312 calculate_first_density_matrix 1 7.0 0.000 0.000 2.279 2.280 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.209 2.266 rs_pw_transfer 902 11.9 0.011 0.011 2.212 2.226 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.100 2.169 cp_fm_cholesky_decompose 22 10.9 1.943 1.965 1.943 1.965 mp_alltoall_d11v 2046 13.8 1.860 1.949 1.860 1.949 qs_create_task_list 11 7.9 0.000 0.001 1.892 1.942 generate_qs_task_list 11 8.9 0.733 0.786 1.892 1.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.916 1.919 acc_transpose_blocks 8220 15.4 0.034 0.035 1.292 1.800 jit_kernel_multiply 10 15.3 1.528 1.766 1.528 1.766 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.722 1.754 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.517000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1218.272727, yerr=52.523745 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 626.917376E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57511. MP_Allreduce 11049 800. MP_Sync 87 MP_Alltoall 2226 2977148. 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 0.059 0.069 205.545 205.546 qs_mol_dyn_low 1 2.0 0.003 0.003 205.082 205.095 qs_forces 11 3.9 0.005 0.005 205.000 205.001 qs_energies 11 4.9 0.001 0.001 199.342 199.353 scf_env_do_scf 11 5.9 0.001 0.001 182.896 182.901 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.739 162.741 dbcsr_multiply_generic 2507 12.6 0.179 0.182 123.910 124.449 qs_scf_new_mos 117 7.6 0.001 0.001 123.005 123.304 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.004 123.303 velocity_verlet 10 3.0 0.001 0.001 122.874 122.875 ot_scf_mini 117 9.6 0.003 0.003 116.408 116.687 multiply_cannon 2507 13.6 0.239 0.246 100.989 102.198 multiply_cannon_loop 2507 14.6 2.064 2.113 98.878 100.127 ot_mini 117 10.6 0.001 0.001 65.420 65.717 multiply_cannon_multrec 60168 15.6 33.405 35.911 41.543 43.357 qs_ot_get_derivative 117 11.6 0.001 0.002 40.716 40.996 rebuild_ks_matrix 128 8.3 0.001 0.001 33.558 33.801 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.557 33.801 mp_waitall_1 267128 16.5 27.892 31.340 27.892 31.340 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.139 30.332 qs_ot_get_p 128 10.4 0.001 0.001 29.129 29.505 multiply_cannon_sync_h2d 60168 15.6 27.680 29.331 27.680 29.331 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.328 24.854 apply_single 128 13.6 0.001 0.001 24.328 24.853 ot_diis_step 117 11.6 0.008 0.008 24.460 24.462 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.607 22.654 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.171 20.172 init_scf_loop 11 6.9 0.000 0.001 20.084 20.085 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.958 19.141 multiply_cannon_metrocomm3 60168 15.6 0.114 0.118 15.652 18.403 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.278 17.316 cp_fm_diag_elpa_base 83 14.4 17.211 17.245 17.274 17.311 prepare_preconditioner 11 7.9 0.000 0.000 15.482 15.533 make_preconditioner 11 8.9 0.000 0.000 15.482 15.533 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.735 14.904 make_m2s 5014 13.6 0.104 0.112 13.706 14.134 sum_up_and_integrate 128 10.3 0.089 0.108 14.102 14.117 integrate_v_rspace 128 11.3 0.004 0.005 14.013 14.032 make_images 5014 14.6 0.398 0.418 13.523 13.963 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.529 13.656 calculate_rho_elec 128 8.7 0.046 0.065 13.528 13.655 init_scf_run 11 5.9 0.000 0.001 12.219 12.220 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.219 12.219 density_rs2pw 128 9.7 0.006 0.007 6.939 10.170 mp_sum_l 7870 13.0 7.942 9.079 7.942 9.079 wfi_extrapolate 11 7.9 0.001 0.001 9.046 9.046 rs_pw_transfer 1046 11.9 0.017 0.019 5.598 8.805 cp_fm_cholesky_invert 11 10.9 8.760 8.767 8.760 8.767 calculate_dm_sparse 128 9.5 0.001 0.001 8.402 8.507 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.330 8.496 dbcsr_mm_accdrv_process 124484 16.2 3.093 3.237 7.694 8.243 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.849 7.959 pw_transfer 1547 11.6 0.075 0.087 7.706 7.874 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.502 7.670 make_images_data 5014 15.6 0.065 0.071 6.739 7.606 grid_integrate_task_list 128 12.3 7.090 7.503 7.090 7.503 multiply_cannon_metrocomm1 60168 15.6 0.087 0.090 5.846 7.338 hybrid_alltoall_any 5200 16.5 0.290 2.249 5.918 7.170 fft_wrap_pw1pw2_140 523 13.2 1.273 1.316 6.597 6.770 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.608 6.622 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.791 5.850 mp_waitany 16020 13.9 2.654 5.821 2.654 5.821 grid_collocate_task_list 128 9.7 4.560 5.785 4.560 5.785 mp_alltoall_d11v 2415 14.1 4.121 5.620 4.121 5.620 fft3d_ps 1291 14.7 2.141 2.780 5.269 5.578 rs_pw_transfer_RS2PW_140 139 11.5 0.277 0.290 2.138 5.341 cp_fm_cholesky_decompose 22 10.9 4.575 4.588 4.575 4.588 potential_pw2rs 128 12.3 0.009 0.011 4.481 4.504 mp_sum_d 4479 12.1 3.493 4.111 3.493 4.111 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.546000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.636364, yerr=6.745675 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 828.887040E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58233. MP_Allreduce 11001 967. MP_Sync 86 MP_Alltoall 1955 4809485. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.034 188.128 188.129 qs_mol_dyn_low 1 2.0 0.003 0.004 187.806 187.819 qs_forces 11 3.9 0.005 0.005 187.725 187.726 qs_energies 11 4.9 0.001 0.001 180.893 180.904 scf_env_do_scf 11 5.9 0.001 0.002 164.513 164.523 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 131.745 131.748 velocity_verlet 10 3.0 0.001 0.002 118.242 118.244 dbcsr_multiply_generic 2485 12.5 0.200 0.218 96.389 97.486 qs_scf_new_mos 116 7.6 0.001 0.001 92.044 92.480 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.043 92.480 ot_scf_mini 116 9.6 0.004 0.004 87.309 87.797 multiply_cannon 2485 13.5 0.472 0.519 76.846 80.744 multiply_cannon_loop 2485 14.5 1.230 1.267 73.560 75.850 ot_mini 116 10.6 0.001 0.001 48.983 49.410 mp_waitall_1 212858 16.6 23.888 38.647 23.888 38.647 multiply_cannon_multrec 29820 15.5 22.058 27.078 31.591 37.077 rebuild_ks_matrix 127 8.3 0.001 0.001 33.145 33.764 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.144 33.763 init_scf_loop 11 6.9 0.000 0.000 32.679 32.680 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.768 30.322 multiply_cannon_metrocomm3 29820 15.5 0.091 0.097 15.343 28.561 prepare_preconditioner 11 7.9 0.000 0.000 28.234 28.302 make_preconditioner 11 8.9 0.000 0.000 28.234 28.302 qs_ot_get_derivative 116 11.6 0.001 0.002 27.331 27.809 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.905 27.430 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.814 22.875 apply_single 127 13.6 0.001 0.001 21.813 22.875 multiply_cannon_sync_h2d 29820 15.5 19.305 22.211 19.305 22.211 ot_diis_step 116 11.6 0.014 0.015 21.487 21.489 qs_ot_get_p 127 10.4 0.001 0.001 20.232 20.813 cp_fm_cholesky_invert 11 10.9 16.505 16.517 16.505 16.517 make_m2s 4970 13.5 0.089 0.094 13.981 15.650 qs_ot_p2m_diag 82 11.4 0.186 0.214 15.559 15.591 make_images 4970 14.5 1.145 1.329 13.773 15.438 sum_up_and_integrate 127 10.3 0.115 0.131 14.583 14.609 integrate_v_rspace 127 11.3 0.004 0.004 14.468 14.499 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.441 14.441 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.927 13.967 calculate_rho_elec 127 8.7 0.087 0.103 13.926 13.966 init_scf_run 11 5.9 0.000 0.001 11.560 11.561 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.559 11.561 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.360 11.394 cp_fm_diag_elpa_base 82 14.4 11.109 11.214 11.354 11.391 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.696 11.097 multiply_cannon_metrocomm4 27335 15.5 0.102 0.117 3.660 10.750 make_images_data 4970 15.5 0.063 0.071 8.493 10.429 mp_irecv_dv 68888 16.3 3.463 10.357 3.463 10.357 hybrid_alltoall_any 5155 16.4 0.339 1.480 7.244 10.143 density_rs2pw 127 9.7 0.006 0.007 7.360 9.773 dbcsr_mm_accdrv_process 61726 16.2 4.401 5.240 8.993 9.604 pw_transfer 1535 11.6 0.086 0.096 8.722 8.780 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.498 8.560 wfi_extrapolate 11 7.9 0.001 0.001 8.415 8.415 rs_pw_transfer 1038 11.9 0.014 0.016 5.621 8.049 fft_wrap_pw1pw2_140 519 13.2 1.331 1.352 7.509 7.586 grid_integrate_task_list 127 12.3 7.118 7.567 7.118 7.567 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.139 6.912 cp_fm_cholesky_decompose 22 10.9 6.840 6.912 6.840 6.912 calculate_dm_sparse 127 9.5 0.001 0.001 6.381 6.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.183 6.192 fft3d_ps 1281 14.7 2.790 2.968 5.817 5.872 grid_collocate_task_list 127 9.7 4.667 5.743 4.667 5.743 mp_sum_l 7804 13.0 3.777 5.574 3.777 5.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.328 5.484 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.230 5.303 potential_pw2rs 127 12.3 0.015 0.017 4.894 4.911 mp_allgather_i34 2485 14.5 1.856 4.852 1.856 4.852 mp_waitany 11660 13.9 2.438 4.828 2.438 4.828 mp_alltoall_d11v 2401 14.1 4.099 4.667 4.099 4.667 rs_pw_transfer_RS2PW_140 138 11.5 0.349 0.374 2.047 4.446 dbcsr_complete_redistribute 393 12.7 0.771 0.857 3.141 3.969 mp_sum_d 4451 12.1 2.534 3.952 2.534 3.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.764 3.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.129000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.090909, yerr=2.314168 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 975.147008E+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 10977 1007. 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 0.110 176.292 176.294 qs_mol_dyn_low 1 2.0 0.003 0.004 175.725 175.737 qs_forces 11 3.9 0.004 0.007 175.607 175.614 qs_energies 11 4.9 0.002 0.014 168.970 168.982 scf_env_do_scf 11 5.9 0.001 0.002 152.739 152.740 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.047 118.048 velocity_verlet 10 3.0 0.005 0.032 112.622 112.624 dbcsr_multiply_generic 2507 12.6 0.179 0.186 81.881 83.138 qs_scf_new_mos 117 7.6 0.001 0.001 79.642 79.957 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.642 79.956 ot_scf_mini 117 9.6 0.004 0.005 75.525 75.912 multiply_cannon 2507 13.6 0.499 0.516 61.888 66.598 multiply_cannon_loop 2507 14.6 0.854 0.884 58.790 61.863 ot_mini 117 10.6 0.001 0.001 42.536 42.933 mp_waitall_1 170520 16.6 25.083 35.172 25.083 35.172 init_scf_loop 11 6.9 0.001 0.003 34.593 34.594 rebuild_ks_matrix 128 8.3 0.001 0.001 30.910 31.466 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.910 31.465 prepare_preconditioner 11 7.9 0.000 0.000 30.536 30.584 make_preconditioner 11 8.9 0.000 0.001 30.536 30.584 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.089 29.551 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.830 28.339 multiply_cannon_multrec 20056 15.6 13.477 16.738 22.320 25.634 multiply_cannon_metrocomm3 20056 15.6 0.059 0.064 15.035 24.988 qs_ot_get_derivative 117 11.6 0.002 0.002 22.914 23.302 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.744 20.830 apply_single 128 13.6 0.001 0.001 19.744 20.830 ot_diis_step 117 11.6 0.018 0.018 19.528 19.528 qs_ot_get_p 128 10.4 0.001 0.002 18.326 18.790 multiply_cannon_sync_h2d 20056 15.6 14.420 16.200 14.420 16.200 make_m2s 5014 13.6 0.081 0.085 14.910 15.977 make_images 5014 14.6 1.174 1.276 14.678 15.741 sum_up_and_integrate 128 10.3 0.133 0.144 14.620 14.647 integrate_v_rspace 128 11.3 0.004 0.004 14.486 14.511 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.373 14.425 calculate_rho_elec 128 8.7 0.130 0.145 14.373 14.424 cp_fm_cholesky_invert 11 10.9 14.133 14.141 14.133 14.141 qs_ot_p2m_diag 83 11.4 0.266 0.273 14.007 14.016 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.018 13.019 init_scf_run 11 5.9 0.000 0.001 11.141 11.141 scf_env_initial_rho_setup 11 6.9 0.002 0.004 11.140 11.141 make_images_data 5014 15.6 0.058 0.066 9.330 10.825 hybrid_alltoall_any 5200 16.5 0.433 1.968 8.140 10.155 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.897 9.913 cp_fm_diag_elpa_base 83 14.4 9.498 9.644 9.894 9.910 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.970 9.250 density_rs2pw 128 9.7 0.006 0.008 7.157 9.189 multiply_cannon_metrocomm4 17549 15.6 0.061 0.072 3.425 9.071 pw_transfer 1547 11.6 0.086 0.105 8.936 9.035 mp_irecv_dv 50230 16.2 3.305 8.829 3.305 8.829 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.711 8.815 dbcsr_mm_accdrv_process 41502 16.2 4.431 5.228 8.286 8.416 fft_wrap_pw1pw2_140 523 13.2 1.422 1.451 7.729 7.841 grid_integrate_task_list 128 12.3 7.303 7.731 7.303 7.731 wfi_extrapolate 11 7.9 0.001 0.001 7.462 7.462 cp_fm_upper_to_full 105 14.8 5.742 7.312 5.742 7.312 cp_fm_cholesky_decompose 22 10.9 7.174 7.245 7.174 7.245 rs_pw_transfer 1046 11.9 0.014 0.015 5.101 7.109 dbcsr_complete_redistribute 395 12.7 1.166 1.213 4.640 6.464 fft3d_ps 1291 14.7 2.737 2.959 5.820 5.909 calculate_dm_sparse 128 9.5 0.001 0.001 5.786 5.899 grid_collocate_task_list 128 9.7 4.913 5.808 4.913 5.808 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.683 5.694 mp_alltoall_d11v 2415 14.1 4.502 5.499 4.502 5.499 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.628 5.350 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.479 5.305 mp_sum_l 7870 13.0 3.334 4.868 3.334 4.868 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.642 4.785 potential_pw2rs 128 12.3 0.021 0.023 4.678 4.688 mp_allgather_i34 2507 14.6 1.615 4.663 1.615 4.663 mp_waitany 11748 13.9 2.348 4.340 2.348 4.340 transfer_fm_to_dbcsr 11 9.9 0.018 0.028 2.427 4.236 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.995 4.020 mp_alltoall_i22 716 14.1 2.082 3.976 2.082 3.976 rs_pw_transfer_RS2PW_140 139 11.5 0.329 0.352 1.939 3.931 qs_energies_init_hamiltonians 11 5.9 0.010 0.022 3.828 3.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.580 3.625 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.294000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=916.181818, yerr=19.669165 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.159541E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58281. MP_Allreduce 10990 1091. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 186.029 186.030 qs_mol_dyn_low 1 2.0 0.003 0.004 185.679 185.690 qs_forces 11 3.9 0.006 0.007 185.559 185.565 qs_energies 11 4.9 0.001 0.001 178.392 178.400 scf_env_do_scf 11 5.9 0.001 0.001 161.377 161.384 velocity_verlet 10 3.0 0.004 0.021 123.179 123.182 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.001 115.002 dbcsr_multiply_generic 2485 12.5 0.187 0.204 78.624 79.380 qs_scf_new_mos 116 7.6 0.001 0.001 77.896 78.180 qs_scf_loop_do_ot 116 8.6 0.001 0.001 77.896 78.179 ot_scf_mini 116 9.6 0.003 0.003 73.451 73.739 multiply_cannon 2485 13.5 0.636 0.716 54.390 57.002 multiply_cannon_loop 2485 14.5 1.166 1.195 50.541 52.367 init_scf_loop 11 6.9 0.000 0.000 46.256 46.257 prepare_preconditioner 11 7.9 0.000 0.000 42.138 42.161 make_preconditioner 11 8.9 0.000 0.000 42.138 42.161 ot_mini 116 10.6 0.001 0.001 41.475 41.764 make_full_inverse_cholesky 11 9.9 0.010 0.023 35.773 40.804 multiply_cannon_multrec 29820 15.5 14.179 19.633 26.062 30.971 rebuild_ks_matrix 127 8.3 0.001 0.001 29.709 29.985 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.020 29.709 29.984 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.758 27.001 mp_waitall_1 146592 16.7 17.000 26.338 17.000 26.338 qs_ot_get_derivative 116 11.6 0.002 0.002 22.139 22.430 make_m2s 4970 13.5 0.094 0.098 20.045 21.239 make_images 4970 14.5 1.911 2.253 19.742 20.935 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.790 19.322 apply_single 127 13.6 0.001 0.001 18.790 19.322 ot_diis_step 116 11.6 0.017 0.019 19.212 19.213 qs_ot_get_p 127 10.4 0.001 0.001 18.367 18.684 cp_fm_upper_to_full 104 14.8 11.496 16.924 11.496 16.924 cp_fm_cholesky_invert 11 10.9 16.097 16.105 16.097 16.105 sum_up_and_integrate 127 10.3 0.139 0.149 14.540 14.569 multiply_cannon_metrocomm3 29820 15.5 0.047 0.049 6.176 14.455 qs_ot_p2m_diag 82 11.4 0.339 0.386 14.390 14.442 integrate_v_rspace 127 11.3 0.004 0.004 14.401 14.434 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.380 14.426 calculate_rho_elec 127 8.7 0.172 0.188 14.379 14.425 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.145 13.146 make_images_data 4970 15.5 0.061 0.066 10.887 12.887 dbcsr_complete_redistribute 393 12.7 1.494 1.618 8.910 12.668 multiply_cannon_sync_h2d 29820 15.5 11.632 12.464 11.632 12.464 hybrid_alltoall_any 5155 16.4 0.522 2.184 9.542 12.157 dbcsr_mm_accdrv_process 61748 16.2 7.195 8.339 11.455 11.970 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.569 11.361 init_scf_run 11 5.9 0.000 0.001 11.140 11.141 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.139 11.141 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.128 10.142 cp_fm_diag_elpa_base 82 14.4 9.181 9.501 10.122 10.134 transfer_fm_to_dbcsr 11 9.9 0.001 0.008 6.343 10.044 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.087 9.310 mp_alltoall_i22 712 14.1 5.570 9.241 5.570 9.241 pw_transfer 1535 11.6 0.086 0.102 9.033 9.110 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.807 8.889 density_rs2pw 127 9.7 0.006 0.006 6.872 8.222 fft_wrap_pw1pw2_140 519 13.2 1.554 1.583 7.846 7.938 grid_integrate_task_list 127 12.3 7.413 7.769 7.413 7.769 wfi_extrapolate 11 7.9 0.001 0.001 7.649 7.649 cp_fm_cholesky_decompose 22 10.9 7.482 7.574 7.482 7.574 multiply_cannon_metrocomm4 24850 15.5 0.078 0.089 2.730 7.065 mp_irecv_dv 75445 16.2 2.585 6.798 2.585 6.798 calculate_dm_sparse 127 9.5 0.001 0.001 6.231 6.327 rs_pw_transfer 1038 11.9 0.013 0.014 4.515 5.935 fft3d_ps 1281 14.7 2.824 2.906 5.747 5.803 grid_collocate_task_list 127 9.7 5.039 5.753 5.039 5.753 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.617 5.661 mp_alltoall_d11v 2401 14.1 4.789 5.572 4.789 5.572 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.565 4.630 potential_pw2rs 127 12.3 0.023 0.024 4.421 4.432 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.414 4.416 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.302 4.378 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.095 4.167 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.030000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1086.454545, yerr=20.746801 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.537933E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58279. MP_Allreduce 10990 1175. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.100 0.125 172.847 172.850 qs_mol_dyn_low 1 2.0 0.003 0.004 172.329 172.339 qs_forces 11 3.9 0.004 0.005 172.211 172.214 qs_energies 11 4.9 0.001 0.001 164.643 164.650 scf_env_do_scf 11 5.9 0.001 0.001 146.532 146.537 velocity_verlet 10 3.0 0.002 0.007 112.516 112.528 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 111.089 111.091 dbcsr_multiply_generic 2485 12.5 0.179 0.191 74.242 74.879 qs_scf_new_mos 116 7.6 0.001 0.001 73.087 73.210 qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.086 73.209 ot_scf_mini 116 9.6 0.003 0.004 68.725 68.859 multiply_cannon 2485 13.5 0.576 0.609 54.757 59.112 multiply_cannon_loop 2485 14.5 0.441 0.456 50.121 51.391 ot_mini 116 10.6 0.001 0.001 39.491 39.609 init_scf_loop 11 6.9 0.000 0.000 35.298 35.301 mp_waitall_1 124680 16.7 25.714 33.465 25.714 33.465 prepare_preconditioner 11 7.9 0.000 0.000 31.374 31.400 make_preconditioner 11 8.9 0.000 0.000 31.374 31.400 rebuild_ks_matrix 127 8.3 0.001 0.001 29.549 29.702 qs_ks_build_kohn_sham_matrix 127 9.3 0.029 0.042 29.548 29.701 make_full_inverse_cholesky 11 9.9 0.017 0.023 29.295 29.534 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.794 26.935 multiply_cannon_multrec 9940 15.5 10.349 15.391 17.989 22.077 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.508 19.946 ot_diis_step 116 11.6 0.020 0.021 19.920 19.920 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.500 19.851 apply_single 127 13.6 0.001 0.001 19.499 19.851 qs_ot_get_derivative 116 11.6 0.002 0.003 19.504 19.625 make_m2s 4970 13.5 0.067 0.071 15.906 18.333 make_images 4970 14.5 2.284 2.613 15.601 18.019 cp_fm_cholesky_invert 11 10.9 17.918 17.924 17.918 17.924 qs_ot_get_p 127 10.4 0.001 0.001 16.407 16.555 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.070 15.124 calculate_rho_elec 127 8.7 0.254 0.265 15.069 15.123 sum_up_and_integrate 127 10.3 0.178 0.187 14.809 14.861 integrate_v_rspace 127 11.3 0.004 0.004 14.631 14.693 qs_ot_p2m_diag 82 11.4 0.490 0.496 12.766 12.782 make_images_data 4970 15.5 0.050 0.060 9.649 12.233 multiply_cannon_sync_h2d 9940 15.5 11.471 12.065 11.471 12.065 hybrid_alltoall_any 5155 16.4 0.790 3.611 9.561 12.053 cp_dbcsr_syevd 82 12.4 0.005 0.005 11.661 11.662 init_scf_run 11 5.9 0.000 0.001 11.232 11.232 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.232 11.232 pw_transfer 1535 11.6 0.086 0.096 9.308 9.336 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.084 9.116 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.744 8.756 cp_fm_diag_elpa_base 82 14.4 8.503 8.583 8.735 8.746 grid_integrate_task_list 127 12.3 7.693 8.103 7.693 8.103 fft_wrap_pw1pw2_140 519 13.2 1.907 1.936 8.063 8.095 dbcsr_mm_accdrv_process 20590 16.1 2.634 3.481 7.275 7.937 cp_fm_cholesky_decompose 22 10.9 7.806 7.926 7.806 7.926 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.738 7.827 mp_allgather_i34 2485 14.5 2.843 7.644 2.843 7.644 density_rs2pw 127 9.7 0.006 0.006 6.714 7.597 wfi_extrapolate 11 7.9 0.001 0.001 7.439 7.439 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.309 7.276 calculate_dm_sparse 127 9.5 0.001 0.001 6.216 6.291 grid_collocate_task_list 127 9.7 5.354 6.020 5.354 6.020 mp_alltoall_d11v 2401 14.1 4.954 5.776 4.954 5.776 fft3d_ps 1281 14.7 2.737 2.808 5.576 5.610 dbcsr_complete_redistribute 393 12.7 2.123 2.165 5.058 5.474 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.434 5.444 qs_energies_init_hamiltonians 11 5.9 0.012 0.025 5.277 5.278 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.868 5.228 mp_irecv_dv 28618 15.9 1.832 5.144 1.832 5.144 rs_pw_transfer 1038 11.9 0.013 0.013 3.993 4.881 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.381 4.428 potential_pw2rs 127 12.3 0.027 0.027 4.320 4.334 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.557 3.873 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.689 3.731 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.655 3.670 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.537 3.629 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.298 3.618 calculate_first_density_matrix 1 7.0 0.000 0.000 3.578 3.581 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.448 3.466 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.850000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1438.363636, yerr=51.118886 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.043209E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3951 59878. MP_Allreduce 10875 1518. MP_Sync 86 MP_Alltoall 1700 36954412. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.116 0.136 296.829 296.835 qs_mol_dyn_low 1 2.0 0.003 0.004 296.178 296.181 qs_forces 11 3.9 0.005 0.005 296.060 296.064 qs_energies 11 4.9 0.001 0.001 286.745 286.755 scf_env_do_scf 11 5.9 0.001 0.002 264.041 264.056 velocity_verlet 10 3.0 0.005 0.006 213.229 213.235 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 139.041 139.042 init_scf_loop 11 6.9 0.000 0.000 124.740 124.741 prepare_preconditioner 11 7.9 0.000 0.000 119.667 119.689 make_preconditioner 11 8.9 0.000 0.000 119.667 119.689 make_full_inverse_cholesky 11 9.9 0.036 0.039 95.664 116.901 qs_scf_new_mos 116 7.6 0.001 0.001 89.061 89.138 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.060 89.138 ot_scf_mini 116 9.6 0.004 0.004 84.338 84.364 dbcsr_multiply_generic 2485 12.5 0.210 0.222 82.854 83.439 cp_fm_upper_to_full 104 14.8 53.595 76.679 53.595 76.679 multiply_cannon 2485 13.5 0.702 0.751 58.235 58.902 multiply_cannon_loop 2485 14.5 0.466 0.471 54.483 55.861 ot_mini 116 10.6 0.001 0.001 44.164 44.217 dbcsr_complete_redistribute 393 12.7 3.989 4.046 29.656 42.580 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.299 39.175 rebuild_ks_matrix 127 8.3 0.001 0.001 37.909 37.965 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 37.909 37.965 transfer_fm_to_dbcsr 11 9.9 0.030 0.032 23.957 36.704 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.882 34.945 mp_alltoall_i22 712 14.1 21.746 34.458 21.746 34.458 cp_fm_cholesky_invert 11 10.9 33.056 33.063 33.056 33.063 mp_waitall_1 102768 16.8 28.151 31.587 28.151 31.587 qs_ot_get_p 127 10.4 0.001 0.001 24.805 24.915 qs_ot_get_derivative 116 11.6 0.010 0.025 23.747 23.773 make_m2s 4970 13.5 0.075 0.077 20.074 21.130 qs_ot_p2m_diag 82 11.4 0.869 0.875 20.863 20.891 make_images 4970 14.5 3.744 3.992 19.599 20.658 ot_diis_step 116 11.6 0.022 0.022 20.381 20.382 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.211 20.239 calculate_rho_elec 127 8.7 0.478 0.478 20.211 20.238 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.668 19.887 apply_single 127 13.6 0.001 0.001 19.668 19.887 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 18.473 19.646 sum_up_and_integrate 127 10.3 0.319 0.321 19.402 19.477 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.174 19.175 integrate_v_rspace 127 11.3 0.004 0.004 19.082 19.156 multiply_cannon_multrec 9940 15.5 10.420 12.218 17.855 17.902 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.081 16.082 cp_fm_diag_elpa_base 82 14.4 11.689 13.302 16.078 16.078 multiply_cannon_sync_h2d 9940 15.5 15.535 15.550 15.535 15.550 hybrid_alltoall_any 5155 16.4 1.289 3.004 11.056 12.914 make_images_data 4970 15.5 0.058 0.063 10.917 12.744 init_scf_run 11 5.9 0.000 0.001 12.580 12.581 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.580 12.580 pw_transfer 1535 11.6 0.093 0.094 11.279 11.296 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.044 11.057 fft_wrap_pw1pw2_140 519 13.2 3.064 3.088 9.832 9.850 mp_alltoall_d11v 2401 14.1 8.141 9.256 8.141 9.256 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.179 9.202 wfi_extrapolate 11 7.9 0.001 0.001 9.061 9.061 dbcsr_mm_accdrv_process 20590 16.0 3.735 5.662 7.199 9.014 cp_fm_cholesky_decompose 22 10.9 8.821 8.872 8.821 8.872 grid_integrate_task_list 127 12.3 8.514 8.685 8.514 8.685 qs_energies_init_hamiltonians 11 5.9 0.017 0.022 8.011 8.012 density_rs2pw 127 9.7 0.006 0.006 7.838 7.987 calculate_dm_sparse 127 9.5 0.001 0.001 6.659 6.726 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.333 6.405 grid_collocate_task_list 127 9.7 6.314 6.341 6.314 6.341 rs_scatter_matrices 138 9.7 3.733 4.731 6.040 6.265 fft3d_ps 1281 14.7 2.827 2.863 6.139 6.154 copy_dbcsr_to_fm 185 11.7 0.004 0.004 5.991 6.068 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.835000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2785.454545, yerr=140.307042 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 1.255956E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.057 0.087 84.954 84.955 qs_energies 1 2.0 0.000 0.000 84.297 84.309 ls_scf 1 3.0 0.000 0.000 83.372 83.384 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.458 72.631 multiply_cannon 111 7.7 0.017 0.020 55.826 57.164 multiply_cannon_loop 111 8.7 0.208 0.224 52.493 53.870 ls_scf_main 1 4.0 0.000 0.000 52.142 52.153 density_matrix_trs4 2 5.0 0.002 0.003 46.630 46.701 ls_scf_init_scf 1 4.0 0.000 0.000 28.181 28.182 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.086 27.140 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.967 24.981 mp_waitall_1 11031 10.9 22.408 24.867 22.408 24.867 multiply_cannon_multrec 2664 9.7 8.170 8.900 15.588 17.341 multiply_cannon_sync_h2d 2664 9.7 13.576 15.263 13.576 15.263 make_m2s 222 7.7 0.008 0.011 13.024 13.505 make_images 222 8.7 0.099 0.109 13.002 13.485 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.739 12.958 make_images_data 222 9.7 0.004 0.005 7.566 8.030 dbcsr_mm_accdrv_process 4760 10.4 0.502 0.594 7.039 8.019 hybrid_alltoall_any 227 10.6 0.215 1.840 6.546 7.688 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.431 7.667 dbcsr_mm_accdrv_process_sort 4760 11.4 6.337 7.239 6.337 7.239 calculate_norms 4752 9.8 5.511 6.140 5.511 6.140 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.016 5.153 mp_sum_l 807 5.4 3.081 4.612 3.081 4.612 make_images_sizes 222 9.7 0.000 0.000 0.711 3.840 mp_alltoall_i44 222 10.7 0.710 3.840 0.710 3.840 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.049 3.491 mp_irecv_dv 6231 10.9 2.032 3.465 2.032 3.465 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.288 3.449 arnoldi_extremal 4 6.8 0.000 0.000 3.191 3.217 arnoldi_normal_ev 4 7.8 0.001 0.003 3.191 3.217 build_subspace 16 8.4 0.009 0.012 3.097 3.099 ls_scf_post 1 4.0 0.000 0.000 3.049 3.062 ls_scf_store_result 1 5.0 0.000 0.000 2.871 2.911 dbcsr_special_finalize 555 9.7 0.005 0.006 2.396 2.757 dbcsr_merge_single_wm 555 10.7 0.454 0.591 2.388 2.749 make_images_pack 222 9.7 2.205 2.624 2.207 2.626 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.315 2.560 dbcsr_sort_data 658 11.4 2.191 2.499 2.191 2.499 dbcsr_matrix_vector_mult_local 304 10.0 2.063 2.458 2.065 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.291 2.372 buffer_matrices_ensure_size 222 8.7 1.748 2.087 1.748 2.087 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.786 1.788 rebuild_ks_matrix 3 7.3 0.000 0.000 1.777 1.778 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.777 1.778 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.955000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1124.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 2.117071E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.105 91.567 91.568 qs_energies 1 2.0 0.000 0.001 90.958 90.982 ls_scf 1 3.0 0.004 0.030 89.646 89.652 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.624 76.024 multiply_cannon 111 7.7 0.028 0.039 53.250 57.712 ls_scf_main 1 4.0 0.000 0.002 55.312 55.319 multiply_cannon_loop 111 8.7 0.116 0.123 49.975 53.611 density_matrix_trs4 2 5.0 0.002 0.003 49.576 49.801 ls_scf_init_scf 1 4.0 0.000 0.000 30.841 30.842 mp_waitall_1 9105 10.9 21.134 29.884 21.134 29.884 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.583 29.695 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.200 27.210 multiply_cannon_multrec 1332 9.7 13.153 16.685 22.470 27.098 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.592 20.755 make_m2s 222 7.7 0.006 0.007 15.438 16.103 make_images 222 8.7 1.569 1.957 15.408 16.075 dbcsr_mm_accdrv_process 4041 10.4 0.282 0.444 8.922 10.496 dbcsr_mm_accdrv_process_sort 4041 11.4 8.518 10.052 8.518 10.052 make_images_data 222 9.7 0.004 0.004 8.901 9.901 hybrid_alltoall_any 227 10.6 0.519 2.460 8.276 9.269 mp_sum_l 807 5.4 5.668 8.718 5.668 8.718 multiply_cannon_metrocomm4 1221 9.7 0.006 0.009 3.208 7.926 mp_irecv_dv 3311 11.0 3.188 7.874 3.188 7.874 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.414 7.031 calculate_norms 2376 9.8 6.017 6.690 6.017 6.690 multiply_cannon_sync_h2d 1332 9.7 4.841 5.981 4.841 5.981 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.029 5.246 arnoldi_extremal 4 6.8 0.000 0.000 4.607 4.626 arnoldi_normal_ev 4 7.8 0.001 0.005 4.607 4.626 build_subspace 16 8.4 0.014 0.021 4.360 4.363 ls_scf_post 1 4.0 0.001 0.007 3.489 3.495 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.133 3.359 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.315 dbcsr_matrix_vector_mult_local 304 10.0 2.735 3.220 2.737 3.222 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.271 2.777 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.591 2.701 mp_allgather_i34 111 8.7 0.966 2.445 0.966 2.445 make_images_pack 222 9.7 2.020 2.403 2.022 2.405 dbcsr_sort_data 436 11.2 1.832 2.083 1.832 2.083 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.883 1.886 rebuild_ks_matrix 3 7.3 0.000 0.000 1.870 1.873 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.033 1.870 1.872 dbcsr_data_new 4174 10.1 1.617 1.836 1.617 1.836 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.568000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1703.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 2.747253E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.048 94.091 94.092 qs_energies 1 2.0 0.000 0.000 93.558 93.561 ls_scf 1 3.0 0.000 0.000 92.108 92.112 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.009 77.254 ls_scf_main 1 4.0 0.000 0.000 57.647 57.652 multiply_cannon 111 7.7 0.045 0.121 52.994 56.866 multiply_cannon_loop 111 8.7 0.100 0.113 49.449 53.529 density_matrix_trs4 2 5.0 0.002 0.003 51.745 51.911 mp_waitall_1 7281 11.0 24.093 34.018 24.093 34.018 ls_scf_init_scf 1 4.0 0.000 0.000 30.889 30.892 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.722 29.788 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.340 27.348 multiply_cannon_multrec 888 9.7 12.587 15.400 21.229 24.643 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.129 23.335 make_m2s 222 7.7 0.006 0.007 17.091 18.392 make_images 222 8.7 1.968 2.300 17.052 18.352 hybrid_alltoall_any 227 10.6 0.620 2.853 9.466 10.895 make_images_data 222 9.7 0.003 0.004 9.816 10.787 dbcsr_mm_accdrv_process 3754 10.4 0.249 0.431 8.168 9.431 mp_sum_l 807 5.4 5.349 9.242 5.349 9.242 dbcsr_mm_accdrv_process_sort 3754 11.4 7.796 9.000 7.796 9.000 multiply_cannon_sync_h2d 888 9.7 5.991 7.603 5.991 7.603 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.143 7.358 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.447 7.234 mp_irecv_dv 2335 11.1 2.432 7.178 2.432 7.178 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.772 6.435 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.895 5.109 arnoldi_extremal 4 6.8 0.000 0.000 5.014 5.026 arnoldi_normal_ev 4 7.8 0.001 0.005 5.014 5.026 build_subspace 16 8.4 0.014 0.020 4.717 4.723 calculate_norms 1584 9.8 4.248 4.560 4.248 4.560 mp_allgather_i34 111 8.7 1.375 3.835 1.375 3.835 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.404 3.739 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.581 3.007 3.583 ls_scf_post 1 4.0 0.000 0.000 3.572 3.575 ls_scf_store_result 1 5.0 0.000 0.000 3.311 3.405 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.811 2.913 make_images_sizes 222 9.7 0.000 0.000 0.940 2.243 mp_alltoall_i44 222 10.7 0.939 2.243 0.939 2.243 dbcsr_sort_data 325 11.1 1.897 2.155 1.897 2.155 make_images_pack 222 9.7 1.811 2.105 1.814 2.108 dbcsr_data_release 9322 10.9 1.319 2.014 1.319 2.014 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.900 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.092000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2166.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 3.314713E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.098 0.232 97.879 97.947 qs_energies 1 2.0 0.000 0.000 96.530 96.570 ls_scf 1 3.0 0.005 0.013 94.776 94.819 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.433 78.636 ls_scf_main 1 4.0 0.001 0.010 58.753 58.758 multiply_cannon 111 7.7 0.062 0.122 51.828 55.740 density_matrix_trs4 2 5.0 0.003 0.015 52.672 52.766 multiply_cannon_loop 111 8.7 0.114 0.124 46.861 49.819 ls_scf_init_scf 1 4.0 0.000 0.001 32.771 32.772 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.367 31.429 mp_waitall_1 6369 11.0 23.052 30.395 23.052 30.395 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 28.866 28.879 multiply_cannon_multrec 1332 9.7 14.141 17.004 22.083 25.413 make_m2s 222 7.7 0.006 0.008 21.154 22.552 make_images 222 8.7 3.132 3.591 21.104 22.504 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.609 16.943 make_images_data 222 9.7 0.004 0.004 11.821 13.365 hybrid_alltoall_any 227 10.6 0.796 3.741 11.232 12.948 dbcsr_mm_accdrv_process 3641 10.4 0.218 0.407 7.587 9.137 dbcsr_mm_accdrv_process_sort 3641 11.4 7.216 8.716 7.216 8.716 mp_sum_l 807 5.4 3.908 6.933 3.908 6.933 multiply_cannon_sync_h2d 1332 9.7 5.524 6.194 5.524 6.194 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.058 5.980 mp_irecv_dv 3229 10.9 2.035 5.907 2.035 5.907 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.000 5.296 arnoldi_extremal 4 6.8 0.000 0.000 5.142 5.157 arnoldi_normal_ev 4 7.8 0.001 0.004 5.141 5.157 build_subspace 16 8.4 0.014 0.021 4.808 4.814 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.452 4.704 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.511 4.700 calculate_norms 2376 9.8 4.199 4.602 4.199 4.602 mp_allgather_i34 111 8.7 2.087 4.272 2.087 4.272 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.550 3.843 dbcsr_matrix_vector_mult_local 304 10.0 3.163 3.663 3.165 3.665 dbcsr_sort_data 658 11.4 3.080 3.417 3.080 3.417 ls_scf_post 1 4.0 0.007 0.020 3.247 3.289 dbcsr_special_finalize 555 9.7 0.006 0.007 2.836 3.188 dbcsr_merge_single_wm 555 10.7 0.539 0.654 2.828 3.180 ls_scf_dm_to_ks 2 5.0 0.001 0.010 2.994 3.038 ls_scf_store_result 1 5.0 0.000 0.000 2.965 3.026 dbcsr_data_release 10477 10.7 1.585 2.430 1.585 2.430 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.064 2.066 rebuild_ks_matrix 3 7.3 0.000 0.000 2.041 2.043 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.019 2.041 2.043 dbcsr_finalize 304 7.8 0.049 0.061 1.795 1.982 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.947000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 4.632289E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.060 99.744 99.745 qs_energies 1 2.0 0.000 0.000 98.967 98.972 ls_scf 1 3.0 0.000 0.000 97.035 97.045 dbcsr_multiply_generic 111 6.7 0.018 0.020 78.595 78.821 ls_scf_main 1 4.0 0.000 0.000 62.440 62.441 multiply_cannon 111 7.7 0.088 0.152 55.649 60.246 density_matrix_trs4 2 5.0 0.002 0.003 55.342 55.415 multiply_cannon_loop 111 8.7 0.069 0.077 51.230 53.614 mp_waitall_1 5436 11.0 27.077 32.039 27.077 32.039 ls_scf_init_scf 1 4.0 0.000 0.000 30.957 30.962 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.695 29.734 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.487 27.495 multiply_cannon_multrec 444 9.7 14.077 16.611 21.232 23.587 make_m2s 222 7.7 0.004 0.005 17.911 20.324 make_images 222 8.7 3.717 4.401 17.849 20.264 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.590 16.300 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.063 14.643 make_images_data 222 9.7 0.003 0.004 10.223 12.480 hybrid_alltoall_any 227 10.6 0.788 3.769 9.950 12.365 dbcsr_mm_accdrv_process 3003 10.4 0.188 0.353 6.865 8.037 multiply_cannon_sync_h2d 444 9.7 6.546 8.032 6.546 8.032 dbcsr_mm_accdrv_process_sort 3003 11.4 6.526 7.652 6.526 7.652 mp_allgather_i34 111 8.7 2.653 6.984 2.653 6.984 arnoldi_extremal 4 6.8 0.000 0.000 5.776 5.786 arnoldi_normal_ev 4 7.8 0.002 0.005 5.776 5.786 build_subspace 16 8.4 0.015 0.019 5.395 5.406 mp_sum_l 807 5.4 3.080 4.745 3.080 4.745 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.583 4.734 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.118 4.327 dbcsr_matrix_vector_mult_local 304 10.0 3.638 4.115 3.640 4.117 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.633 3.904 mp_irecv_dv 1241 11.2 1.613 3.853 1.613 3.853 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.195 3.693 calculate_norms 792 9.8 3.523 3.670 3.523 3.670 make_images_sizes 222 9.7 0.000 0.000 1.042 3.652 mp_alltoall_i44 222 10.7 1.042 3.652 1.042 3.652 ls_scf_post 1 4.0 0.000 0.000 3.638 3.642 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.533 3.629 ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.465 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.288 dbcsr_merge_all 275 8.9 0.473 0.525 2.047 2.121 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.065 2.066 rebuild_ks_matrix 3 7.3 0.000 0.000 2.033 2.034 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.033 2.034 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.745000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3674.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 8.715190E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.115 0.127 107.790 107.794 qs_energies 1 2.0 0.000 0.000 106.245 106.258 ls_scf 1 3.0 0.000 0.000 103.287 103.299 dbcsr_multiply_generic 111 6.7 0.024 0.028 77.145 77.247 ls_scf_main 1 4.0 0.000 0.000 65.633 65.634 density_matrix_trs4 2 5.0 0.002 0.003 56.446 56.499 multiply_cannon 111 7.7 0.185 0.266 49.790 51.723 multiply_cannon_loop 111 8.7 0.067 0.069 46.284 47.276 ls_scf_init_scf 1 4.0 0.000 0.000 34.005 34.006 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.466 32.476 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.624 29.634 mp_waitall_1 4527 11.1 22.083 25.831 22.083 25.831 make_m2s 222 7.7 0.005 0.005 23.851 24.861 make_images 222 8.7 4.571 4.957 23.743 24.751 multiply_cannon_multrec 444 9.7 17.794 18.559 22.452 23.195 make_images_data 222 9.7 0.003 0.004 13.118 15.563 hybrid_alltoall_any 227 10.6 1.662 3.648 12.934 15.516 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.388 10.871 multiply_cannon_sync_h2d 444 9.7 8.846 8.892 8.846 8.892 arnoldi_extremal 4 6.8 0.000 0.000 7.211 7.225 arnoldi_normal_ev 4 7.8 0.003 0.009 7.211 7.225 build_subspace 16 8.4 0.026 0.036 6.661 6.670 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.311 5.450 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.267 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.147 5.239 dbcsr_matrix_vector_mult_local 304 10.0 4.896 5.174 4.899 5.176 dbcsr_mm_accdrv_process 1814 10.4 0.230 0.315 4.495 4.616 dbcsr_mm_accdrv_process_sort 1814 11.4 4.197 4.327 4.197 4.327 ls_scf_post 1 4.0 0.000 0.000 3.649 3.661 mp_allgather_i34 111 8.7 1.149 3.602 1.149 3.602 make_images_sizes 222 9.7 0.000 0.000 1.416 3.421 mp_alltoall_i44 222 10.7 1.416 3.421 1.416 3.421 ls_scf_store_result 1 5.0 0.000 0.000 3.400 3.410 calculate_norms 792 9.8 3.243 3.275 3.243 3.275 dbcsr_finalize 304 7.8 0.082 0.089 3.083 3.163 dbcsr_merge_all 275 8.9 0.892 0.923 2.869 2.940 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.928 2.928 dbcsr_complete_redistribute 5 7.6 1.432 1.468 2.761 2.880 dbcsr_data_release 12724 10.6 2.328 2.844 2.328 2.844 matrix_ls_to_qs 2 6.0 0.000 0.000 2.423 2.547 dbcsr_sort_data 325 11.1 2.439 2.489 2.439 2.489 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.468 2.469 rebuild_ks_matrix 3 7.3 0.000 0.000 2.402 2.403 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.402 2.403 dbcsr_new_transposed 4 7.5 0.243 0.251 2.269 2.278 dbcsr_frobenius_norm 74 6.6 2.054 2.125 2.191 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.214 dbcsr_add_anytype 103 7.2 0.860 0.893 2.133 2.214 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.794000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6832.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5dafbb2db87963ef458ed9b502d9aa232499ab07_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 582.225920E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 640327959. 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 0.079 0.186 228.117 228.118 qs_mol_dyn_low 1 2.0 0.004 0.038 227.053 227.071 qs_forces 5 3.8 0.006 0.069 226.954 226.955 qs_energies 5 4.8 0.002 0.037 223.795 223.842 scf_env_do_scf 5 5.8 0.001 0.009 206.819 206.822 scf_env_do_scf_inner_loop 105 6.6 0.003 0.022 180.043 180.045 qs_scf_new_mos 105 7.6 0.000 0.001 139.076 139.285 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.075 139.284 dbcsr_multiply_generic 1445 12.2 0.129 0.161 133.059 133.443 ot_scf_mini 105 9.6 0.003 0.004 129.431 129.574 multiply_cannon 1445 13.2 0.273 0.285 114.536 116.495 multiply_cannon_loop 1445 14.2 2.374 2.503 112.799 113.950 velocity_verlet 4 3.0 0.001 0.002 105.420 105.421 ot_mini 105 10.6 0.001 0.001 58.464 58.596 multiply_cannon_multrec 69360 15.2 31.887 37.522 39.501 45.828 qs_ot_get_p 112 10.4 0.001 0.002 41.417 41.759 mp_waitall_1 488190 16.1 32.639 40.185 32.639 40.185 qs_ot_get_derivative 55 11.6 0.001 0.009 36.912 37.029 multiply_cannon_sync_h2d 69360 15.2 30.912 35.103 30.912 35.103 multiply_cannon_metrocomm3 69360 15.2 0.194 0.203 24.026 31.474 qs_ot_p2m_diag 40 11.0 0.020 0.031 30.786 30.886 rebuild_ks_matrix 110 8.4 0.000 0.000 29.396 29.559 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.022 29.396 29.559 cp_dbcsr_syevd 40 12.0 0.002 0.002 27.598 27.599 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.920 27.072 init_scf_loop 7 6.6 0.000 0.005 26.744 26.746 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.955 23.238 apply_single 62 13.6 0.000 0.000 22.955 23.238 cp_fm_syevd 40 13.0 0.000 0.000 22.375 22.515 prepare_preconditioner 7 7.6 0.000 0.001 21.798 21.829 make_preconditioner 7 8.6 0.001 0.013 21.798 21.829 ot_new_cg_direction 55 11.6 0.001 0.001 20.916 20.917 qs_rho_update_rho_low 110 7.6 0.001 0.020 17.612 17.922 calculate_rho_elec 110 8.6 0.030 0.033 17.611 17.922 cp_fm_redistribute_end 40 14.0 8.860 17.675 8.865 17.677 cp_fm_syevd_base 40 14.0 8.805 17.625 8.805 17.625 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.380 14.612 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.510 14.568 init_scf_run 5 5.8 0.000 0.001 14.249 14.250 scf_env_initial_rho_setup 5 6.8 0.002 0.010 14.249 14.250 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.276 13.395 rs_pw_transfer 690 11.5 0.011 0.013 11.786 13.202 density_rs2pw 110 9.6 0.006 0.007 11.646 13.046 pw_transfer 1645 12.4 0.084 0.106 12.297 12.547 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.154 12.409 mp_sum_l 4684 12.4 11.626 12.376 11.626 12.376 calculate_dm_sparse 110 9.5 0.000 0.001 11.225 11.411 fft_wrap_pw1pw2_240 915 15.0 1.188 1.299 10.368 10.609 qs_vxc_create 110 10.4 0.003 0.051 10.530 10.574 cp_fm_cholesky_invert 7 10.6 10.173 10.181 10.173 10.181 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.972 10.033 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 9.861 9.879 check_diag 80 13.5 8.586 8.859 9.549 9.689 acc_transpose_blocks 69360 15.2 0.352 0.371 9.176 9.557 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.410 9.458 calculate_first_density_matrix 1 7.0 0.000 0.002 9.425 9.448 sum_up_and_integrate 60 10.3 0.028 0.031 8.860 8.876 integrate_v_rspace 60 11.3 0.002 0.002 8.833 8.848 fft3d_pb 915 16.0 2.386 2.661 8.441 8.726 dbcsr_mm_accdrv_process 154766 15.8 3.988 4.133 7.481 8.265 xc_rho_set_and_dset_create 110 12.4 0.076 0.142 7.365 7.636 acc_transpose_blocks_kernels 69360 16.2 0.852 0.895 7.304 7.597 xc_vxc_pw_create 60 11.3 0.039 0.051 7.081 7.126 make_m2s 2890 13.2 0.080 0.090 6.495 7.056 make_full_single_inverse 7 9.6 0.003 0.073 7.020 7.051 make_images 2890 14.2 0.240 0.260 6.387 6.946 jit_kernel_transpose 5 15.0 6.451 6.715 6.451 6.715 multiply_cannon_metrocomm1 69360 15.2 0.089 0.095 4.021 6.519 xc_pw_derive 510 13.4 0.005 0.007 6.277 6.366 mp_alltoall_z22v 2340 17.7 5.522 5.841 5.522 5.841 mp_waitany 7680 13.5 4.527 5.637 4.527 5.637 potential_pw2rs 60 12.3 0.003 0.003 5.014 5.047 multiply_cannon_metrocomm4 67915 15.2 0.181 0.198 2.055 4.569 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=228.118000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=555.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 5dafbb2db87963ef458ed9b502d9aa232499ab07 Summary: empty Status: OK