=== 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: 2bd8311d34556f7246b1afef68aa6c3885c88b8a ################# 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 2023.05.001, # HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, 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. # # Last update: 13.09.2023 # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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)) 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__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 += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/01 job id: 49108359 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/02 job id: 49108360 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/03 job id: 49108362 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/04 job id: 49108364 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/05 job id: 49108365 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/06 job id: 49108366 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/07 job id: 49108367 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/08 job id: 49108368 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/09 job id: 49108370 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/10 job id: 49108371 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/11 job id: 49108372 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/12 job id: 49108373 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/13 job id: 49108375 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/14 job id: 49108376 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/15 job id: 49108377 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/16 job id: 49108378 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/17 job id: 49108379 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/18 job id: 49108380 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/19 job id: 49108381 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/20 job id: 49108382 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/21 job id: 49108383 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/22 job id: 49108386 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/23 job id: 49108388 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/24 job id: 49108389 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/25 job id: 49108392 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/26 job id: 49108393 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/27 job id: 49108394 --- 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/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.033 134.647 134.648 farming_run 1 2.0 134.031 134.032 134.612 134.614 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.490182E+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 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.023 115.579 115.580 qs_energies 1 2.0 0.000 0.000 115.314 115.315 mp2_main 1 3.0 0.000 0.000 113.198 113.199 mp2_gpw_main 1 4.0 0.027 0.034 112.198 112.200 mp2_ri_gpw_compute_in 1 5.0 0.171 0.174 93.281 93.692 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.635 55.045 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.027 46.179 get_2c_integrals 1 6.0 0.008 0.012 37.486 38.473 integrate_v_rspace 273 8.0 0.439 0.455 24.603 29.478 pw_transfer 6555 10.6 0.374 0.393 26.895 27.898 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.487 26.463 grid_integrate_task_list 273 9.0 20.509 25.849 20.509 25.849 fft_wrap_pw1pw2_100 2178 12.4 1.153 1.521 23.033 23.986 compute_2c_integrals 1 7.0 0.005 0.006 19.604 19.605 compute_2c_integrals_loop_lm 1 8.0 0.013 0.014 18.719 19.310 mp2_eri_2c_integrate_gpw 1 9.0 2.357 2.421 18.706 19.297 rpa_ri_compute_en 1 5.0 0.037 0.041 18.800 18.935 cp_fm_cholesky_decompose 12 8.2 17.799 18.797 17.799 18.797 cholesky_decomp 1 7.0 0.000 0.000 16.725 17.717 fft3d_s 5443 13.4 16.154 16.533 16.177 16.558 ao_to_mo_and_store_B_mult_1 272 7.0 10.772 15.303 10.772 15.303 calculate_wavefunction 272 8.0 5.409 5.566 12.326 13.061 rpa_num_int 1 6.0 0.001 0.022 10.620 10.620 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.578 10.587 calc_mat_Q 8 8.0 0.000 0.000 9.456 9.537 contract_S_to_Q 8 9.0 0.000 0.000 8.879 8.961 calc_potential_gpw 544 9.5 0.005 0.006 8.265 8.767 parallel_gemm_fm 14 9.1 0.000 0.000 8.466 8.595 parallel_gemm_fm_cosma 14 10.1 8.466 8.595 8.466 8.595 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.144 8.518 potential_pw2rs 545 10.0 0.107 0.109 7.528 8.331 collocate_single_gaussian 272 10.0 0.040 0.043 7.394 7.698 create_integ_mat 1 6.0 0.022 0.027 7.657 7.657 array2fm 1 7.0 0.000 0.000 6.616 7.027 pw_scatter_s 2720 13.7 4.335 4.492 4.335 4.492 pw_gather_s 2722 13.2 3.437 3.825 3.437 3.825 array2fm_buffer_send 1 8.0 2.936 3.190 2.936 3.190 pw_poisson_solve 545 10.5 1.121 1.192 2.237 2.496 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.196871, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.038 427.613 427.614 farming_run 1 2.0 426.294 426.302 427.569 427.572 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.240867E+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 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 21335342. 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 0.012 0.032 217.108 217.109 qs_energies 1 2.0 0.000 0.000 216.849 216.874 scf_env_do_scf 1 3.0 0.000 0.000 114.848 114.849 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.902 113.909 rebuild_ks_matrix 4 6.0 0.000 0.000 113.901 113.907 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.062 113.901 113.907 hfx_ks_matrix 4 8.0 0.001 0.001 113.550 113.555 integrate_four_center 4 9.0 0.153 0.470 113.549 113.554 integrate_four_center_main 4 10.0 0.102 0.593 102.116 105.008 integrate_four_center_bin 266 11.0 102.014 104.993 102.014 104.993 mp2_main 1 3.0 0.000 0.000 101.695 101.720 mp2_gpw_main 1 4.0 0.047 0.068 100.851 100.878 init_scf_loop 1 4.0 0.000 0.000 96.878 96.879 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 73.917 74.923 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.733 54.736 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 41.460 46.489 integrate_v_rspace 95 8.0 0.395 0.560 27.943 32.813 pw_transfer 2240 10.6 0.146 0.166 29.512 29.891 ao_to_mo_and_store_B_mult_1 91 7.0 10.592 29.123 10.592 29.123 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.516 28.916 mp2_ri_gpw_compute_en 1 5.0 0.061 0.088 26.769 28.698 grid_integrate_task_list 95 9.0 23.362 28.430 23.362 28.430 fft_wrap_pw1pw2_100 730 12.4 1.288 1.455 26.270 26.633 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 1.900 25.099 25.110 get_2c_integrals 1 6.0 0.000 0.000 20.098 20.120 compute_2c_integrals 1 7.0 0.003 0.004 19.084 19.087 compute_2c_integrals_loop_lm 1 8.0 0.002 0.009 18.644 18.947 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.846 18.642 18.946 fft3d_s 1823 13.4 18.488 18.809 18.502 18.823 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.967 17.967 calculate_wavefunction 91 8.0 2.008 2.041 9.612 9.824 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.584 8.808 9.144 potential_pw2rs 186 10.0 0.033 0.036 8.419 9.007 local_gemm 172 8.0 8.250 8.568 8.250 8.568 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.158 8.483 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.516 8.057 8.416 calc_potential_gpw 182 9.5 0.002 0.002 7.912 8.068 collocate_single_gaussian 91 10.0 0.017 0.021 7.766 8.019 integrate_four_center_load 4 10.0 0.000 0.000 6.748 6.754 hfx_load_balance 1 11.0 0.000 0.000 6.748 6.754 mp_sendrecv_dm3 2068 8.0 6.093 6.434 6.093 6.434 mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.399 6.343 6.399 mp_sync 37 10.5 3.413 5.739 3.413 5.739 pw_gather_s 912 13.2 4.474 5.019 4.474 5.019 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.836999, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1498.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.542464E+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 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. 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 0.029 0.077 56.094 56.106 qs_mol_dyn_low 1 2.0 0.005 0.020 55.458 55.470 qs_forces 11 3.9 0.012 0.054 55.352 55.356 qs_energies 11 4.9 0.004 0.015 53.853 53.868 scf_env_do_scf 11 5.9 0.000 0.001 42.826 42.826 scf_env_do_scf_inner_loop 108 6.5 0.004 0.015 40.808 40.808 dbcsr_multiply_generic 2286 12.5 0.111 0.138 35.818 36.317 multiply_cannon 2286 13.5 0.194 0.202 29.774 31.224 qs_scf_new_mos 108 7.5 0.000 0.001 30.749 31.017 qs_scf_loop_do_ot 108 8.5 0.000 0.001 30.749 31.016 multiply_cannon_loop 2286 14.5 1.775 1.851 29.038 30.518 ot_scf_mini 108 9.5 0.002 0.002 29.194 29.384 velocity_verlet 10 3.0 0.001 0.002 24.437 24.438 ot_mini 108 10.5 0.001 0.001 17.259 17.519 mp_waitall_1 245248 16.5 9.586 15.006 9.586 15.006 qs_ot_get_derivative 108 11.5 0.001 0.001 14.419 14.620 multiply_cannon_metrocomm3 54864 15.5 0.077 0.083 7.454 13.619 multiply_cannon_multrec 54864 15.5 3.895 6.109 8.935 13.172 init_scf_run 11 5.9 0.000 0.001 9.615 9.615 scf_env_initial_rho_setup 11 6.9 0.000 0.000 9.615 9.615 rebuild_ks_matrix 119 8.3 0.000 0.000 7.850 7.991 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.849 7.991 qs_ot_get_p 119 10.4 0.001 0.001 7.481 7.751 calculate_first_density_matrix 1 7.0 0.000 0.002 7.506 7.513 dbcsr_mm_accdrv_process 76910 16.1 1.699 2.720 4.952 7.225 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.913 7.043 calculate_dm_sparse 119 9.5 0.000 0.001 5.868 5.992 multiply_cannon_sync_h2d 54864 15.5 5.344 5.923 5.344 5.923 mp_sum_l 7287 12.8 3.972 5.699 3.972 5.699 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.905 5.338 multiply_cannon_metrocomm1 54864 15.5 0.057 0.062 1.421 5.088 qs_ot_p2m_diag 50 11.0 0.004 0.006 4.930 4.953 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.626 4.720 acc_transpose_blocks 54864 15.5 0.220 0.247 3.152 4.622 sum_up_and_integrate 119 10.3 0.001 0.002 4.493 4.501 integrate_v_rspace 119 11.3 0.003 0.011 4.482 4.492 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.475 4.489 jit_kernel_multiply 13 15.8 3.193 4.429 3.193 4.429 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.302 4.302 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.200 4.301 calculate_rho_elec 119 8.7 0.011 0.016 4.200 4.300 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.111 4.113 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.083 4.083 cp_fm_redistribute_end 50 14.0 2.086 4.056 2.092 4.059 cp_fm_diag_elpa_base 50 14.0 1.961 3.946 1.965 3.953 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.805 3.866 acc_transpose_blocks_kernels 54864 16.5 0.231 0.356 1.770 3.415 jit_kernel_transpose 5 15.5 1.539 3.384 1.539 3.384 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.884 3.086 apply_single 119 13.6 0.000 0.000 2.884 3.085 ot_diis_step 108 11.5 0.006 0.006 2.638 2.639 density_rs2pw 119 9.7 0.004 0.004 2.269 2.379 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.214 2.260 grid_integrate_task_list 119 12.3 2.010 2.097 2.010 2.097 wfi_extrapolate 11 7.9 0.001 0.001 2.034 2.034 init_scf_loop 11 6.9 0.000 0.000 1.999 1.999 make_m2s 4572 13.5 0.055 0.058 1.842 1.898 potential_pw2rs 119 12.3 0.004 0.004 1.862 1.877 pw_transfer 1439 11.6 0.052 0.057 1.740 1.817 make_images 4572 14.5 0.134 0.140 1.757 1.814 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.664 1.744 mp_sum_d 4135 12.0 1.149 1.732 1.149 1.732 transfer_rs2pw 487 10.6 0.005 0.006 1.478 1.635 mp_waitany 12084 13.8 1.320 1.466 1.320 1.466 fft3d_ps 1201 14.6 0.371 0.477 1.380 1.454 mp_alltoall_d11v 2130 13.8 1.312 1.447 1.312 1.447 grid_collocate_task_list 119 9.7 1.350 1.415 1.350 1.415 fft_wrap_pw1pw2_140 487 13.2 0.140 0.155 1.286 1.370 transfer_pw2rs 487 13.2 0.006 0.007 1.354 1.364 acc_transpose_blocks_sync 164592 16.5 1.119 1.359 1.119 1.359 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.106000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 487.374848E+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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 786237. 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 0.065 0.133 45.559 45.576 qs_mol_dyn_low 1 2.0 0.010 0.059 45.029 45.110 qs_forces 11 3.9 0.007 0.033 44.936 44.945 qs_energies 11 4.9 0.019 0.117 43.218 43.275 scf_env_do_scf 11 5.9 0.001 0.001 32.196 32.197 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 29.606 29.607 dbcsr_multiply_generic 2286 12.5 0.102 0.104 27.924 28.264 multiply_cannon 2286 13.5 0.211 0.221 22.575 24.071 multiply_cannon_loop 2286 14.5 1.195 1.262 21.385 22.924 qs_scf_new_mos 108 7.5 0.001 0.001 20.858 21.088 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.858 21.087 ot_scf_mini 108 9.5 0.002 0.003 19.903 20.070 velocity_verlet 10 3.0 0.002 0.002 18.670 18.671 mp_waitall_1 200699 16.5 8.837 12.869 8.837 12.869 ot_mini 108 10.5 0.001 0.001 12.270 12.502 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 6.955 11.522 multiply_cannon_multrec 27432 15.5 1.827 4.108 7.421 10.920 qs_ot_get_derivative 108 11.5 0.001 0.001 9.899 10.066 init_scf_run 11 5.9 0.000 0.001 9.601 9.602 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.601 9.602 dbcsr_mm_accdrv_process 47894 16.0 4.669 7.555 5.513 8.281 calculate_first_density_matrix 1 7.0 0.001 0.006 8.076 8.079 rebuild_ks_matrix 119 8.3 0.000 0.000 6.845 6.980 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.845 6.980 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.025 6.148 calculate_dm_sparse 119 9.5 0.000 0.001 5.717 5.799 qs_ot_get_p 119 10.4 0.001 0.001 4.680 4.898 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.873 4.883 acc_transpose_blocks 27432 15.5 0.115 0.121 2.825 4.645 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.698 4.631 mp_sum_l 7287 12.8 2.171 4.195 2.171 4.195 multiply_cannon_metrocomm1 27432 15.5 0.032 0.036 0.568 4.188 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.095 4.093 apply_single 119 13.6 0.000 0.000 3.095 4.093 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.982 3.985 acc_transpose_blocks_kernels 27432 16.5 0.187 0.276 1.866 3.892 jit_kernel_transpose 5 15.5 1.679 3.868 1.679 3.868 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.769 3.813 sum_up_and_integrate 119 10.3 0.001 0.001 3.758 3.765 integrate_v_rspace 119 11.3 0.002 0.003 3.744 3.752 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.684 3.716 calculate_rho_elec 119 8.7 0.021 0.024 3.683 3.715 jit_kernel_multiply 7 16.4 0.787 3.217 0.787 3.217 make_m2s 4572 13.5 0.053 0.055 2.781 3.116 make_images 4572 14.5 0.206 0.243 2.691 3.029 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.994 3.016 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.589 2.590 init_scf_loop 11 6.9 0.001 0.004 2.571 2.571 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.353 2.441 ot_diis_step 108 11.5 0.011 0.011 2.322 2.323 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.244 2.244 cp_fm_redistribute_end 50 14.0 1.138 2.218 1.141 2.220 multiply_cannon_sync_h2d 27432 15.5 1.687 2.209 1.687 2.209 cp_fm_diag_elpa_base 50 14.0 1.047 2.123 1.074 2.159 density_rs2pw 119 9.7 0.004 0.004 1.974 2.037 grid_integrate_task_list 119 12.3 1.837 1.933 1.837 1.933 pw_transfer 1439 11.6 0.065 0.069 1.885 1.914 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.793 1.824 prepare_preconditioner 11 7.9 0.000 0.000 1.667 1.692 make_preconditioner 11 8.9 0.000 0.001 1.667 1.692 make_images_data 4572 15.5 0.048 0.055 1.310 1.685 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.561 1.620 hybrid_alltoall_any 4725 16.4 0.054 0.117 1.148 1.549 potential_pw2rs 119 12.3 0.006 0.007 1.502 1.508 wfi_extrapolate 11 7.9 0.001 0.001 1.465 1.466 fft3d_ps 1201 14.6 0.518 0.574 1.429 1.454 fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.403 1.434 mp_alltoall_d11v 2130 13.8 1.234 1.380 1.234 1.380 grid_collocate_task_list 119 9.7 1.285 1.361 1.285 1.361 transfer_rs2pw 487 10.6 0.005 0.006 1.240 1.325 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.218 1.270 mp_sum_d 4135 12.0 0.596 1.098 0.596 1.098 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.054 1.066 mp_allgather_i34 2286 14.5 0.609 1.053 0.609 1.053 transfer_pw2rs 487 13.2 0.005 0.006 0.941 0.948 acc_transpose_blocks_sync 82296 16.5 0.818 0.945 0.818 0.945 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=45.576000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.909091, yerr=0.995859 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 520.282112E+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 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. 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 0.093 36.017 36.019 qs_mol_dyn_low 1 2.0 0.003 0.003 35.655 35.662 qs_forces 11 3.9 0.022 0.033 34.983 34.984 qs_energies 11 4.9 0.015 0.061 33.405 33.426 scf_env_do_scf 11 5.9 0.001 0.001 26.416 26.417 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.858 23.859 dbcsr_multiply_generic 2286 12.5 0.100 0.102 19.208 19.278 multiply_cannon 2286 13.5 0.201 0.206 15.633 16.349 velocity_verlet 10 3.0 0.004 0.018 16.231 16.251 qs_scf_new_mos 108 7.5 0.001 0.001 15.867 15.879 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.866 15.879 multiply_cannon_loop 2286 14.5 0.861 0.898 14.833 15.661 ot_scf_mini 108 9.5 0.002 0.003 15.092 15.102 ot_mini 108 10.5 0.001 0.001 9.318 9.330 multiply_cannon_multrec 18288 15.5 1.887 2.904 8.855 9.164 qs_ot_get_derivative 108 11.5 0.001 0.001 7.817 7.828 dbcsr_mm_accdrv_process 38222 16.0 6.810 7.542 6.873 7.693 rebuild_ks_matrix 119 8.3 0.000 0.000 6.110 6.122 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.109 6.122 init_scf_run 11 5.9 0.000 0.001 5.540 5.540 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.539 5.540 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.400 5.412 calculate_first_density_matrix 1 7.0 0.000 0.003 4.277 4.277 mp_waitall_1 158411 16.6 2.812 3.920 2.812 3.920 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.691 3.692 sum_up_and_integrate 119 10.3 0.001 0.001 3.657 3.664 integrate_v_rspace 119 11.3 0.003 0.003 3.644 3.653 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.887 3.512 qs_ot_get_p 119 10.4 0.001 0.001 3.490 3.509 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.498 3.503 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.465 3.478 calculate_rho_elec 119 8.7 0.031 0.031 3.464 3.478 init_scf_loop 11 6.9 0.001 0.004 2.542 2.543 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.411 2.391 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.049 2.367 apply_single 119 13.6 0.000 0.000 2.049 2.366 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.342 2.351 make_m2s 4572 13.5 0.045 0.046 2.075 2.219 make_images 4572 14.5 0.193 0.205 1.988 2.130 density_rs2pw 119 9.7 0.004 0.004 2.003 2.088 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.036 2.037 pw_transfer 1439 11.6 0.065 0.068 1.949 1.957 grid_integrate_task_list 119 12.3 1.799 1.917 1.799 1.917 calculate_dm_sparse 119 9.5 0.000 0.001 1.874 1.888 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.856 1.866 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.803 1.808 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.775 1.786 cp_fm_diag_elpa_base 50 14.0 1.747 1.762 1.773 1.784 prepare_preconditioner 11 7.9 0.000 0.001 1.766 1.769 make_preconditioner 11 8.9 0.000 0.001 1.766 1.769 acc_transpose_blocks 18288 15.5 0.081 0.083 1.644 1.722 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.623 1.710 ot_diis_step 108 11.5 0.011 0.011 1.484 1.484 mp_sum_l 7287 12.8 1.128 1.483 1.128 1.483 fft_wrap_pw1pw2_140 487 13.2 0.211 0.216 1.460 1.472 potential_pw2rs 119 12.3 0.007 0.009 1.440 1.445 fft3d_ps 1201 14.6 0.528 0.549 1.426 1.434 grid_collocate_task_list 119 9.7 1.234 1.320 1.234 1.320 transfer_rs2pw 487 10.6 0.005 0.005 1.182 1.307 wfi_extrapolate 11 7.9 0.001 0.001 1.208 1.208 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.197 1.201 multiply_cannon_sync_h2d 18288 15.5 1.036 1.147 1.036 1.147 qs_energies_init_hamiltonians 11 5.9 0.001 0.007 1.083 1.104 make_images_data 4572 15.5 0.048 0.053 0.889 1.074 hybrid_alltoall_any 4725 16.4 0.059 0.117 0.766 0.995 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.967 0.983 mp_alltoall_d11v 2130 13.8 0.741 0.874 0.741 0.874 transfer_pw2rs 487 13.2 0.004 0.004 0.853 0.857 acc_transpose_blocks_sync 54864 16.5 0.746 0.830 0.746 0.830 acc_transpose_blocks_kernels 18288 16.5 0.216 0.224 0.797 0.815 mp_alltoall_z22v 1201 16.6 0.740 0.810 0.740 0.810 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.783 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.676 0.740 mp_waitany 9880 13.7 0.590 0.737 0.590 0.737 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=36.019000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.363636, yerr=1.149919 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 555.974656E+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 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.105 40.783 40.788 qs_mol_dyn_low 1 2.0 0.003 0.004 40.142 40.189 qs_forces 11 3.9 0.030 0.055 39.725 39.726 qs_energies 11 4.9 0.004 0.005 37.991 38.004 scf_env_do_scf 11 5.9 0.000 0.001 29.732 29.733 scf_env_do_scf_inner_loop 108 6.5 0.005 0.047 26.312 26.312 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.918 22.056 velocity_verlet 10 3.0 0.002 0.002 19.029 19.045 multiply_cannon 2286 13.5 0.251 0.262 17.779 18.376 qs_scf_new_mos 108 7.5 0.001 0.001 18.105 18.156 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.104 18.156 ot_scf_mini 108 9.5 0.002 0.003 17.068 17.116 multiply_cannon_loop 2286 14.5 1.521 1.606 16.646 17.078 multiply_cannon_multrec 27432 15.5 2.452 3.121 10.461 10.708 ot_mini 108 10.5 0.001 0.001 10.488 10.550 dbcsr_mm_accdrv_process 47916 15.9 7.372 9.092 7.906 9.261 qs_ot_get_derivative 108 11.5 0.001 0.001 8.609 8.658 init_scf_run 11 5.9 0.000 0.001 6.568 6.568 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.568 6.568 rebuild_ks_matrix 119 8.3 0.000 0.000 6.399 6.447 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.399 6.446 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.677 5.720 calculate_first_density_matrix 1 7.0 0.003 0.070 5.125 5.126 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.851 3.851 qs_ot_get_p 119 10.4 0.001 0.001 3.708 3.785 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.117 3.615 sum_up_and_integrate 119 10.3 0.001 0.001 3.552 3.563 integrate_v_rspace 119 11.3 0.003 0.003 3.541 3.551 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.410 3.450 calculate_rho_elec 119 8.7 0.040 0.046 3.409 3.450 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.433 3.444 init_scf_loop 11 6.9 0.000 0.000 3.400 3.401 jit_kernel_multiply 7 16.5 0.469 2.829 0.469 2.829 make_m2s 4572 13.5 0.055 0.057 2.609 2.717 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.207 2.667 apply_single 119 13.6 0.000 0.000 2.207 2.667 make_images 4572 14.5 0.274 0.338 2.499 2.607 acc_transpose_blocks 27432 15.5 0.120 0.125 2.471 2.599 prepare_preconditioner 11 7.9 0.000 0.000 2.533 2.540 make_preconditioner 11 8.9 0.000 0.000 2.533 2.540 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.144 2.463 mp_waitall_1 137007 16.6 1.864 2.424 1.864 2.424 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.372 2.399 calculate_dm_sparse 119 9.5 0.000 0.000 2.242 2.291 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.248 2.259 pw_transfer 1439 11.6 0.065 0.069 1.974 2.008 density_rs2pw 119 9.7 0.004 0.004 1.869 1.991 grid_integrate_task_list 119 12.3 1.829 1.920 1.829 1.920 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.882 1.919 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.841 1.841 ot_diis_step 108 11.5 0.012 0.012 1.836 1.837 mp_sum_l 7287 12.8 1.135 1.750 1.135 1.750 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.596 1.605 cp_fm_diag_elpa_base 50 14.0 1.560 1.575 1.593 1.602 fft_wrap_pw1pw2_140 487 13.2 0.246 0.259 1.539 1.576 acc_transpose_blocks_sync 82296 16.5 1.419 1.532 1.419 1.532 fft3d_ps 1201 14.6 0.554 0.605 1.402 1.427 qs_energies_init_hamiltonians 11 5.9 0.033 0.034 1.406 1.418 wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390 potential_pw2rs 119 12.3 0.009 0.009 1.355 1.359 grid_collocate_task_list 119 9.7 1.249 1.351 1.249 1.351 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.338 1.349 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.306 1.322 dbcsr_complete_redistribute 329 12.2 0.232 0.386 1.021 1.296 multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 0.754 1.231 transfer_rs2pw 487 10.6 0.004 0.005 1.027 1.185 cp_fm_upper_to_full 72 14.2 0.801 1.139 0.801 1.139 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.806 1.072 make_images_data 4572 15.5 0.048 0.051 0.929 1.061 hybrid_alltoall_any 4725 16.4 0.066 0.155 0.781 0.983 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.903 0.933 parallel_gemm_fm 81 9.0 0.000 0.000 0.920 0.924 parallel_gemm_fm_cosma 81 10.0 0.920 0.924 0.920 0.924 mp_alltoall_d11v 2130 13.8 0.755 0.877 0.755 0.877 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.874 make_basis_sm 11 9.8 0.000 0.000 0.864 0.865 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.812 0.841 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.812 0.817 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=40.788000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.909091, yerr=3.203820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 630.448128E+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 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.035 33.726 33.728 qs_mol_dyn_low 1 2.0 0.003 0.011 32.969 32.979 qs_forces 11 3.9 0.003 0.003 32.906 32.906 qs_energies 11 4.9 0.004 0.005 31.189 31.192 scf_env_do_scf 11 5.9 0.000 0.001 23.063 23.064 scf_env_do_scf_inner_loop 108 6.5 0.009 0.069 20.426 20.427 dbcsr_multiply_generic 2286 12.5 0.094 0.099 15.791 15.882 velocity_verlet 10 3.0 0.002 0.002 15.244 15.247 multiply_cannon 2286 13.5 0.235 0.241 12.771 13.363 qs_scf_new_mos 108 7.5 0.001 0.001 12.570 12.596 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.570 12.595 multiply_cannon_loop 2286 14.5 0.639 0.666 11.776 11.997 ot_scf_mini 108 9.5 0.002 0.002 11.840 11.868 multiply_cannon_multrec 9144 15.5 1.842 2.171 7.747 8.013 ot_mini 108 10.5 0.001 0.001 6.952 6.982 init_scf_run 11 5.9 0.000 0.001 6.305 6.306 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.305 6.306 rebuild_ks_matrix 119 8.3 0.000 0.000 5.888 5.916 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.887 5.916 dbcsr_mm_accdrv_process 12550 15.8 3.913 5.791 5.795 5.895 qs_ot_get_derivative 108 11.5 0.001 0.001 5.657 5.684 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.238 5.263 calculate_first_density_matrix 1 7.0 0.000 0.002 5.125 5.127 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.651 3.652 sum_up_and_integrate 119 10.3 0.001 0.001 3.530 3.535 integrate_v_rspace 119 11.3 0.003 0.003 3.520 3.524 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.406 3.413 calculate_rho_elec 119 8.7 0.060 0.061 3.406 3.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.254 3.263 qs_ot_get_p 119 10.4 0.001 0.001 2.969 3.002 jit_kernel_multiply 7 15.2 1.843 2.830 1.843 2.830 init_scf_loop 11 6.9 0.000 0.000 2.617 2.617 make_m2s 4572 13.5 0.035 0.036 2.153 2.324 mp_waitall_1 115863 16.7 1.781 2.259 1.781 2.259 make_images 4572 14.5 0.270 0.300 2.063 2.232 pw_transfer 1439 11.6 0.066 0.068 2.022 2.030 grid_integrate_task_list 119 12.3 1.869 1.957 1.869 1.957 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.917 1.946 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.928 1.938 calculate_dm_sparse 119 9.5 0.000 0.000 1.903 1.920 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.872 1.874 prepare_preconditioner 11 7.9 0.000 0.000 1.838 1.841 make_preconditioner 11 8.9 0.000 0.000 1.837 1.841 density_rs2pw 119 9.7 0.004 0.004 1.786 1.840 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.710 1.743 acc_transpose_blocks 9144 15.5 0.042 0.043 1.665 1.709 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.612 1.613 qs_energies_init_hamiltonians 11 5.9 0.036 0.043 1.586 1.586 fft_wrap_pw1pw2_140 487 13.2 0.322 0.330 1.572 1.582 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.406 1.419 grid_collocate_task_list 119 9.7 1.299 1.367 1.299 1.367 fft3d_ps 1201 14.6 0.560 0.574 1.343 1.352 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.314 1.322 cp_fm_diag_elpa_base 50 14.0 1.285 1.305 1.312 1.320 potential_pw2rs 119 12.3 0.010 0.011 1.314 1.316 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.282 ot_diis_step 108 11.5 0.013 0.013 1.280 1.281 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.228 1.268 apply_single 119 13.6 0.000 0.000 1.227 1.268 hybrid_alltoall_any 4725 16.4 0.066 0.177 0.851 1.125 wfi_extrapolate 11 7.9 0.001 0.001 1.123 1.123 make_images_data 4572 15.5 0.042 0.046 0.885 1.100 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.957 1.013 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.926 transfer_rs2pw 487 10.6 0.004 0.004 0.859 0.922 mp_alltoall_d11v 2130 13.8 0.855 0.915 0.855 0.915 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.893 0.908 cp_fm_cholesky_invert 11 10.9 0.892 0.894 0.892 0.894 parallel_gemm_fm 81 9.0 0.000 0.000 0.882 0.885 parallel_gemm_fm_cosma 81 10.0 0.882 0.884 0.882 0.884 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.853 0.860 make_basis_sm 11 9.8 0.000 0.000 0.831 0.832 dbcsr_complete_redistribute 329 12.2 0.246 0.406 0.790 0.816 jit_kernel_transpose 5 15.6 0.775 0.788 0.775 0.788 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.771 0.773 acc_transpose_blocks_sync 27432 16.5 0.714 0.760 0.714 0.760 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 0.406 0.758 mp_allgather_i34 2286 14.5 0.262 0.727 0.262 0.727 transfer_pw2rs 487 13.2 0.003 0.004 0.721 0.723 mp_alltoall_z22v 1201 16.6 0.656 0.690 0.656 0.690 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=33.728000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=595.181818, yerr=8.494043 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 786.632704E+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 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.074 46.551 46.558 qs_mol_dyn_low 1 2.0 0.004 0.015 45.655 45.663 qs_forces 11 3.9 0.017 0.023 45.590 45.593 qs_energies 11 4.9 0.026 0.037 43.565 43.573 scf_env_do_scf 11 5.9 0.001 0.001 34.894 34.894 scf_env_do_scf_inner_loop 108 6.5 0.004 0.008 26.893 26.895 velocity_verlet 10 3.0 0.002 0.002 24.175 24.180 dbcsr_multiply_generic 2286 12.5 0.102 0.104 21.204 21.452 multiply_cannon 2286 13.5 0.303 0.310 17.126 18.107 qs_scf_new_mos 108 7.5 0.001 0.001 17.477 17.575 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.476 17.574 multiply_cannon_loop 2286 14.5 0.862 0.877 15.847 16.827 ot_scf_mini 108 9.5 0.002 0.002 16.306 16.406 multiply_cannon_multrec 9144 15.5 3.666 5.680 9.876 10.156 ot_mini 108 10.5 0.001 0.001 9.910 10.027 init_scf_loop 11 6.9 0.000 0.000 7.972 7.975 qs_ot_get_derivative 108 11.5 0.001 0.001 7.831 7.932 dbcsr_mm_accdrv_process 12550 15.8 4.887 7.428 6.068 7.767 rebuild_ks_matrix 119 8.3 0.000 0.000 7.156 7.300 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.156 7.300 prepare_preconditioner 11 7.9 0.000 0.000 6.973 6.987 make_preconditioner 11 8.9 0.000 0.000 6.973 6.987 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.510 6.865 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.449 6.580 init_scf_run 11 5.9 0.000 0.001 6.185 6.185 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.185 6.185 calculate_first_density_matrix 1 7.0 0.001 0.005 4.708 4.710 cp_fm_upper_to_full 72 14.2 3.166 4.576 3.166 4.576 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.031 4.036 calculate_rho_elec 119 8.7 0.118 0.121 4.031 4.036 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.923 3.924 sum_up_and_integrate 119 10.3 0.001 0.001 3.802 3.808 integrate_v_rspace 119 11.3 0.003 0.004 3.792 3.798 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.657 3.706 qs_ot_get_p 119 10.4 0.001 0.001 3.443 3.583 mp_waitall_1 94719 16.7 2.523 3.316 2.523 3.316 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.818 3.228 dbcsr_complete_redistribute 329 12.2 0.286 0.291 2.003 2.825 acc_transpose_blocks 9144 15.5 0.044 0.045 2.696 2.746 make_m2s 4572 13.5 0.039 0.040 2.493 2.649 pw_transfer 1439 11.6 0.068 0.069 2.624 2.630 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.526 2.532 make_images 4572 14.5 0.352 0.384 2.370 2.526 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.701 2.516 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.226 2.500 apply_single 119 13.6 0.000 0.000 2.226 2.500 mp_alltoall_i22 627 13.8 1.442 2.303 1.442 2.303 calculate_dm_sparse 119 9.5 0.000 0.001 2.276 2.290 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.458 2.266 jit_kernel_multiply 6 15.5 1.153 2.245 1.153 2.245 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.415 2.167 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.097 2.147 fft_wrap_pw1pw2_140 487 13.2 0.576 0.581 2.128 2.139 grid_integrate_task_list 119 12.3 2.085 2.122 2.085 2.122 density_rs2pw 119 9.7 0.004 0.004 2.046 2.071 ot_diis_step 108 11.5 0.014 0.014 2.052 2.052 qs_energies_init_hamiltonians 11 5.9 0.021 0.022 2.043 2.047 qs_ot_p2m_diag 50 11.0 0.044 0.044 2.034 2.036 mp_sum_l 7287 12.8 1.062 1.847 1.062 1.847 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.677 1.677 fft3d_ps 1201 14.6 0.609 0.622 1.623 1.626 acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 1.542 1.562 cp_fm_cholesky_invert 11 10.9 1.551 1.554 1.551 1.554 grid_collocate_task_list 119 9.7 1.525 1.539 1.525 1.539 jit_kernel_transpose 5 15.6 1.422 1.442 1.422 1.442 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.174 1.430 wfi_extrapolate 11 7.9 0.001 0.001 1.412 1.412 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.391 1.391 cp_fm_diag_elpa_base 50 14.0 1.243 1.298 1.389 1.389 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.326 1.346 make_images_data 4572 15.5 0.047 0.050 1.123 1.334 qs_env_update_s_mstruct 11 6.9 0.002 0.004 1.318 1.330 potential_pw2rs 119 12.3 0.014 0.014 1.299 1.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.272 1.279 mp_alltoall_d11v 2130 13.8 1.193 1.215 1.193 1.215 acc_transpose_blocks_sync 27432 16.5 1.095 1.123 1.095 1.123 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.039 qs_create_task_list 11 7.9 0.036 0.045 0.979 0.990 generate_qs_task_list 11 8.9 0.371 0.392 0.943 0.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.918 0.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=46.558000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=739.636364, yerr=16.837581 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.768192E+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 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1680631. 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 0.007 0.027 81.433 81.434 qs_mol_dyn_low 1 2.0 0.003 0.004 81.175 81.188 qs_forces 11 3.9 0.003 0.004 80.743 80.744 qs_energies 11 4.9 0.001 0.002 77.885 77.902 scf_env_do_scf 11 5.9 0.001 0.002 67.813 67.815 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 62.224 62.225 dbcsr_multiply_generic 2055 12.4 0.106 0.109 50.438 50.890 qs_scf_new_mos 99 7.5 0.000 0.001 45.249 45.411 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.248 45.411 multiply_cannon 2055 13.4 0.188 0.194 43.070 44.216 multiply_cannon_loop 2055 14.4 1.767 1.805 42.074 43.227 ot_scf_mini 99 9.5 0.002 0.002 42.993 43.131 velocity_verlet 10 3.0 0.006 0.022 41.778 41.783 ot_mini 99 10.5 0.001 0.001 25.113 25.239 multiply_cannon_multrec 49320 15.4 11.669 12.325 18.775 19.543 qs_ot_get_derivative 99 11.5 0.001 0.001 18.315 18.448 rebuild_ks_matrix 110 8.3 0.000 0.001 14.546 14.794 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.545 14.794 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.765 12.987 multiply_cannon_sync_h2d 49320 15.4 9.881 10.658 9.881 10.658 mp_waitall_1 220248 16.4 9.690 10.458 9.690 10.458 qs_ot_get_p 110 10.4 0.001 0.001 9.680 9.829 init_scf_run 11 5.9 0.000 0.001 7.985 7.985 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.984 7.985 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.276 7.799 apply_single 110 13.6 0.000 0.001 7.276 7.798 dbcsr_mm_accdrv_process 87628 16.1 2.924 3.026 6.973 7.258 multiply_cannon_metrocomm3 49320 15.4 0.086 0.092 5.816 7.210 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.659 7.188 sum_up_and_integrate 110 10.3 0.002 0.003 7.026 7.039 integrate_v_rspace 110 11.3 0.003 0.003 7.001 7.019 ot_diis_step 99 11.5 0.006 0.006 6.646 6.647 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.547 6.563 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.223 6.329 calculate_rho_elec 110 8.6 0.021 0.024 6.222 6.328 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.783 5.783 init_scf_loop 11 6.9 0.000 0.000 5.559 5.560 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.199 5.253 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.200 5.231 cp_fm_diag_elpa_base 48 14.0 5.186 5.218 5.198 5.229 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.772 4.776 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.441 4.525 wfi_extrapolate 11 7.9 0.001 0.001 4.044 4.044 make_m2s 4110 13.4 0.062 0.068 3.901 4.021 make_images 4110 14.4 0.178 0.190 3.803 3.927 calculate_first_density_matrix 1 7.0 0.000 0.001 3.842 3.848 mp_sum_l 6594 12.7 3.006 3.815 3.006 3.815 jit_kernel_multiply 13 15.9 3.775 3.815 3.775 3.815 calculate_dm_sparse 110 9.5 0.001 0.001 3.642 3.725 density_rs2pw 110 9.6 0.004 0.005 3.330 3.512 prepare_preconditioner 11 7.9 0.000 0.000 3.394 3.415 make_preconditioner 11 8.9 0.000 0.000 3.394 3.415 grid_integrate_task_list 110 12.3 3.248 3.406 3.248 3.406 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.174 3.215 multiply_cannon_metrocomm1 49320 15.4 0.065 0.067 2.013 3.192 pw_transfer 1331 11.6 0.055 0.064 3.081 3.158 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.993 3.074 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.884 2.915 fft_wrap_pw1pw2_140 451 13.1 0.389 0.430 2.552 2.645 potential_pw2rs 110 12.3 0.005 0.006 2.624 2.642 acc_transpose_blocks 49320 15.4 0.210 0.218 2.499 2.568 mp_alltoall_d11v 2046 13.8 2.034 2.366 2.034 2.366 fft3d_ps 1111 14.6 0.794 0.884 2.290 2.342 grid_collocate_task_list 110 9.6 2.155 2.277 2.155 2.277 mp_waitany 14300 13.8 1.824 2.062 1.824 2.062 transfer_rs2pw 451 10.6 0.005 0.006 1.879 2.050 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.910 1.935 make_images_data 4110 15.4 0.044 0.047 1.761 1.893 cp_fm_cholesky_invert 11 10.9 1.872 1.876 1.872 1.876 hybrid_alltoall_any 4261 16.3 0.085 0.484 1.542 1.837 transfer_pw2rs 451 13.1 0.006 0.007 1.780 1.791 mp_sum_d 3889 11.9 1.245 1.763 1.245 1.763 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.660 1.684 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.434000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=2.790184 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 594.132992E+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 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3255475. 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 0.041 0.111 73.235 73.238 qs_mol_dyn_low 1 2.0 0.003 0.003 72.699 72.708 qs_forces 11 3.9 0.003 0.003 72.632 72.633 qs_energies 11 4.9 0.002 0.004 69.278 69.283 scf_env_do_scf 11 5.9 0.001 0.001 59.163 59.167 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 51.122 51.123 dbcsr_multiply_generic 2055 12.4 0.117 0.121 40.270 40.512 velocity_verlet 10 3.0 0.001 0.002 37.405 37.406 qs_scf_new_mos 99 7.5 0.001 0.001 34.713 34.868 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.713 34.868 multiply_cannon 2055 13.4 0.226 0.247 33.157 34.174 ot_scf_mini 99 9.5 0.003 0.003 33.013 33.165 multiply_cannon_loop 2055 14.4 1.168 1.193 31.787 32.589 ot_mini 99 10.5 0.001 0.001 19.130 19.303 multiply_cannon_multrec 24660 15.4 6.936 8.696 15.390 16.897 rebuild_ks_matrix 110 8.3 0.000 0.000 13.836 13.946 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.836 13.945 qs_ot_get_derivative 99 11.5 0.001 0.001 13.243 13.395 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.183 12.277 mp_waitall_1 176588 16.5 8.080 10.637 8.080 10.637 dbcsr_mm_accdrv_process 52282 16.1 6.270 7.840 8.286 8.588 init_scf_loop 11 6.9 0.000 0.000 8.002 8.003 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.418 7.905 init_scf_run 11 5.9 0.000 0.001 7.667 7.667 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.666 7.667 multiply_cannon_sync_h2d 24660 15.4 6.418 7.365 6.418 7.365 qs_ot_get_p 110 10.4 0.001 0.001 7.082 7.252 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.531 7.110 apply_single 110 13.6 0.000 0.001 6.531 7.110 sum_up_and_integrate 110 10.3 0.001 0.003 6.581 6.593 integrate_v_rspace 110 11.3 0.002 0.003 6.554 6.565 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.195 6.216 calculate_rho_elec 110 8.6 0.039 0.047 6.194 6.216 prepare_preconditioner 11 7.9 0.000 0.000 5.961 5.974 make_preconditioner 11 8.9 0.000 0.000 5.961 5.974 ot_diis_step 99 11.5 0.010 0.010 5.825 5.825 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.538 5.694 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.894 5.600 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.014 5.036 make_m2s 4110 13.4 0.058 0.060 4.507 4.936 make_images 4110 14.4 0.407 0.462 4.396 4.821 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.710 4.712 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.516 4.517 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.325 4.371 calculate_first_density_matrix 1 7.0 0.000 0.000 3.945 3.947 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.898 3.912 cp_fm_diag_elpa_base 48 14.0 3.848 3.868 3.896 3.911 pw_transfer 1331 11.6 0.066 0.074 3.736 3.889 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.629 3.784 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.570 3.660 wfi_extrapolate 11 7.9 0.001 0.001 3.621 3.621 density_rs2pw 110 9.6 0.004 0.005 3.356 3.522 grid_integrate_task_list 110 12.3 3.164 3.351 3.164 3.351 jit_kernel_multiply 10 16.3 1.654 3.305 1.654 3.305 fft_wrap_pw1pw2_140 451 13.1 0.459 0.472 3.018 3.174 calculate_dm_sparse 110 9.5 0.001 0.001 3.064 3.098 make_images_data 4110 15.4 0.049 0.053 2.460 2.914 hybrid_alltoall_any 4261 16.3 0.107 0.454 2.154 2.912 fft3d_ps 1111 14.6 1.112 1.341 2.728 2.889 cp_fm_cholesky_invert 11 10.9 2.872 2.882 2.872 2.882 mp_sum_l 6594 12.7 1.993 2.833 1.993 2.833 potential_pw2rs 110 12.3 0.008 0.009 2.417 2.429 grid_collocate_task_list 110 9.6 2.172 2.293 2.172 2.293 mp_alltoall_d11v 2046 13.8 1.952 2.258 1.952 2.258 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.050 2.073 acc_transpose_blocks 24660 15.4 0.117 0.120 2.014 2.064 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.889 1.891 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.811 1.825 transfer_rs2pw 451 10.6 0.006 0.007 1.591 1.763 multiply_cannon_metrocomm4 22605 15.4 0.078 0.084 0.757 1.762 mp_allgather_i34 2055 14.4 0.676 1.759 0.676 1.759 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.602 1.614 mp_irecv_dv 57340 16.2 0.631 1.546 0.631 1.546 dbcsr_complete_redistribute 325 12.2 0.246 0.323 1.245 1.521 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.490 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=73.238000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.272727, yerr=7.337214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 667.430912E+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 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.047 63.994 63.994 qs_mol_dyn_low 1 2.0 0.003 0.004 63.604 63.663 qs_forces 11 3.9 0.004 0.004 63.530 63.531 qs_energies 11 4.9 0.003 0.009 60.295 60.298 scf_env_do_scf 11 5.9 0.001 0.003 50.386 50.387 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 41.393 41.393 velocity_verlet 10 3.0 0.001 0.002 33.768 33.770 dbcsr_multiply_generic 2055 12.4 0.108 0.113 31.516 31.841 qs_scf_new_mos 99 7.5 0.001 0.001 26.471 26.582 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.470 26.582 multiply_cannon 2055 13.4 0.214 0.229 24.890 26.110 ot_scf_mini 99 9.5 0.003 0.005 25.197 25.319 multiply_cannon_loop 2055 14.4 0.821 0.838 23.639 24.924 ot_mini 99 10.5 0.001 0.001 14.449 14.577 rebuild_ks_matrix 110 8.3 0.000 0.000 12.374 12.534 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.374 12.534 multiply_cannon_multrec 16440 15.4 3.488 4.289 11.604 12.378 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.901 11.042 mp_waitall_1 139946 16.5 7.659 10.644 7.659 10.644 qs_ot_get_derivative 99 11.5 0.001 0.001 9.870 9.996 init_scf_loop 11 6.9 0.001 0.003 8.958 8.959 dbcsr_mm_accdrv_process 34862 16.1 7.228 7.667 7.963 8.084 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.871 7.786 init_scf_run 11 5.9 0.000 0.001 7.435 7.436 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.435 7.436 prepare_preconditioner 11 7.9 0.000 0.000 7.172 7.192 make_preconditioner 11 8.9 0.000 0.001 7.172 7.192 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.513 6.870 sum_up_and_integrate 110 10.3 0.001 0.002 6.425 6.440 integrate_v_rspace 110 11.3 0.003 0.003 6.399 6.414 qs_ot_get_p 110 10.4 0.001 0.001 5.781 5.916 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.835 5.849 calculate_rho_elec 110 8.6 0.058 0.059 5.835 5.849 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.993 5.563 apply_single 110 13.6 0.000 0.000 4.993 5.563 make_m2s 4110 13.4 0.051 0.052 4.403 4.770 make_images 4110 14.4 0.398 0.520 4.287 4.654 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.628 4.630 ot_diis_step 99 11.5 0.011 0.011 4.541 4.541 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.267 4.318 calculate_first_density_matrix 1 7.0 0.000 0.002 4.277 4.278 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.026 4.032 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.379 3.968 multiply_cannon_sync_h2d 16440 15.4 3.157 3.696 3.157 3.696 pw_transfer 1331 11.6 0.065 0.073 3.642 3.649 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.625 3.626 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.535 3.544 grid_integrate_task_list 110 12.3 3.204 3.371 3.204 3.371 density_rs2pw 110 9.6 0.004 0.005 3.059 3.222 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.062 3.071 cp_fm_diag_elpa_base 48 14.0 2.994 3.023 3.060 3.069 wfi_extrapolate 11 7.9 0.001 0.001 3.065 3.065 fft_wrap_pw1pw2_140 451 13.1 0.578 0.587 3.020 3.031 make_images_data 4110 15.4 0.046 0.050 2.496 2.954 cp_fm_cholesky_invert 11 10.9 2.863 2.871 2.863 2.871 hybrid_alltoall_any 4261 16.3 0.110 0.383 2.263 2.870 calculate_dm_sparse 110 9.5 0.001 0.001 2.621 2.662 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.585 2.651 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.932 2.548 fft3d_ps 1111 14.6 1.089 1.101 2.479 2.491 mp_irecv_dv 48980 15.7 0.857 2.411 0.857 2.411 mp_sum_l 6594 12.7 1.612 2.371 1.612 2.371 grid_collocate_task_list 110 9.6 2.220 2.361 2.220 2.361 potential_pw2rs 110 12.3 0.011 0.012 2.230 2.236 mp_alltoall_d11v 2046 13.8 1.910 2.223 1.910 2.223 qs_energies_init_hamiltonians 11 5.9 0.003 0.018 2.023 2.023 dbcsr_complete_redistribute 325 12.2 0.332 0.369 1.516 1.989 cp_fm_upper_to_full 70 14.2 1.420 1.798 1.420 1.798 cp_fm_cholesky_decompose 22 10.9 1.713 1.732 1.713 1.732 mp_allgather_i34 2055 14.4 0.560 1.718 0.560 1.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.671 1.691 acc_transpose_blocks 16440 15.4 0.078 0.080 1.628 1.687 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.535 1.549 transfer_rs2pw 451 10.6 0.005 0.006 1.372 1.537 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.006 1.466 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.441 mp_waitany 17072 13.8 1.195 1.390 1.195 1.390 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.359 1.367 jit_kernel_multiply 6 16.7 0.336 1.304 0.336 1.304 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.994000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.818182, yerr=9.786987 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 727.093248E+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 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.116 67.907 67.908 qs_mol_dyn_low 1 2.0 0.005 0.046 67.247 67.258 qs_forces 11 3.9 0.033 0.041 67.181 67.183 qs_energies 11 4.9 0.003 0.004 63.760 63.794 scf_env_do_scf 11 5.9 0.000 0.001 53.918 53.921 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.422 42.422 velocity_verlet 10 3.0 0.002 0.002 37.189 37.191 dbcsr_multiply_generic 2055 12.4 0.115 0.121 32.344 32.553 qs_scf_new_mos 99 7.5 0.001 0.001 27.778 27.900 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.778 27.900 multiply_cannon 2055 13.4 0.239 0.262 25.141 26.514 ot_scf_mini 99 9.5 0.002 0.003 26.090 26.184 multiply_cannon_loop 2055 14.4 1.398 1.503 23.659 24.307 multiply_cannon_multrec 24660 15.4 4.139 6.916 14.483 15.598 ot_mini 99 10.5 0.001 0.001 15.032 15.155 rebuild_ks_matrix 110 8.3 0.000 0.000 12.012 12.118 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.011 12.117 init_scf_loop 11 6.9 0.000 0.000 11.456 11.457 dbcsr_mm_accdrv_process 52304 16.0 8.611 10.559 10.185 11.137 qs_ot_get_derivative 99 11.5 0.001 0.001 10.839 10.938 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.606 10.700 prepare_preconditioner 11 7.9 0.000 0.000 9.720 9.736 make_preconditioner 11 8.9 0.000 0.000 9.720 9.736 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.980 9.412 init_scf_run 11 5.9 0.000 0.001 6.903 6.903 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.903 6.903 mp_waitall_1 121746 16.5 4.419 6.368 4.419 6.368 sum_up_and_integrate 110 10.3 0.001 0.002 6.250 6.264 integrate_v_rspace 110 11.3 0.003 0.003 6.224 6.237 qs_ot_get_p 110 10.4 0.001 0.001 5.871 6.015 make_m2s 4110 13.4 0.061 0.065 5.580 5.966 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.835 5.848 calculate_rho_elec 110 8.6 0.078 0.081 5.835 5.847 make_images 4110 14.4 0.576 0.698 5.436 5.820 cp_fm_upper_to_full 70 14.2 3.274 4.745 3.274 4.745 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.167 4.169 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.057 4.162 apply_single 110 13.6 0.000 0.000 4.056 4.162 ot_diis_step 99 11.5 0.011 0.012 4.155 4.155 qs_ot_p2m_diag 48 11.0 0.055 0.065 3.981 3.995 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.814 3.848 calculate_first_density_matrix 1 7.0 0.000 0.000 3.806 3.808 dbcsr_complete_redistribute 325 12.2 0.415 0.453 2.598 3.705 pw_transfer 1331 11.6 0.066 0.074 3.669 3.700 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.562 3.598 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.506 3.553 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.365 3.424 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.416 3.416 grid_integrate_task_list 110 12.3 3.270 3.403 3.270 3.403 make_images_data 4110 15.4 0.049 0.054 2.807 3.221 hybrid_alltoall_any 4261 16.3 0.124 0.461 2.332 3.201 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.079 3.173 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.414 3.129 density_rs2pw 110 9.6 0.004 0.004 2.944 3.099 fft_wrap_pw1pw2_140 451 13.1 0.610 0.630 3.058 3.096 calculate_dm_sparse 110 9.5 0.001 0.001 3.037 3.079 jit_kernel_multiply 9 16.1 1.232 3.037 1.232 3.037 wfi_extrapolate 11 7.9 0.001 0.001 3.003 3.003 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.874 2.884 cp_fm_diag_elpa_base 48 14.0 2.726 2.785 2.872 2.883 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.730 2.807 mp_alltoall_i22 605 13.7 1.616 2.768 1.616 2.768 cp_fm_cholesky_invert 11 10.9 2.655 2.663 2.655 2.663 multiply_cannon_sync_h2d 24660 15.4 2.374 2.544 2.374 2.544 acc_transpose_blocks 24660 15.4 0.115 0.117 2.393 2.538 fft3d_ps 1111 14.6 1.085 1.117 2.443 2.457 qs_energies_init_hamiltonians 11 5.9 0.073 0.097 2.422 2.453 grid_collocate_task_list 110 9.6 2.265 2.385 2.265 2.385 mp_alltoall_d11v 2046 13.8 1.818 2.070 1.818 2.070 potential_pw2rs 110 12.3 0.012 0.013 2.046 2.050 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.831 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.704 cp_fm_cholesky_decompose 22 10.9 1.642 1.692 1.642 1.692 mp_allgather_i34 2055 14.4 0.541 1.692 0.541 1.692 mp_sum_l 6594 12.7 1.058 1.682 1.058 1.682 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.647 1.657 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.592 1.608 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.851 1.546 acc_transpose_blocks_sync 73980 16.4 1.376 1.514 1.376 1.514 mp_irecv_dv 62702 16.1 0.747 1.463 0.747 1.463 transfer_rs2pw 451 10.6 0.005 0.006 1.206 1.409 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.268 1.365 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.908000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.909091, yerr=6.801798 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 859.246592E+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 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 56.744 56.745 qs_mol_dyn_low 1 2.0 0.003 0.004 56.499 56.510 qs_forces 11 3.9 0.003 0.004 56.258 56.259 qs_energies 11 4.9 0.002 0.002 52.629 52.633 scf_env_do_scf 11 5.9 0.000 0.001 43.098 43.098 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.411 35.413 velocity_verlet 10 3.0 0.002 0.002 31.322 31.336 dbcsr_multiply_generic 2055 12.4 0.106 0.110 24.709 24.844 qs_scf_new_mos 99 7.5 0.001 0.001 20.893 20.933 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.892 20.932 multiply_cannon 2055 13.4 0.239 0.255 19.055 20.523 ot_scf_mini 99 9.5 0.002 0.002 19.619 19.648 multiply_cannon_loop 2055 14.4 0.608 0.631 17.769 18.132 rebuild_ks_matrix 110 8.3 0.000 0.000 11.573 11.612 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.573 11.611 ot_mini 99 10.5 0.001 0.001 10.814 10.833 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.302 10.335 multiply_cannon_multrec 8220 15.4 3.205 4.438 8.902 9.796 init_scf_loop 11 6.9 0.000 0.000 7.640 7.642 mp_waitall_1 103326 16.6 5.960 7.617 5.960 7.617 qs_ot_get_derivative 99 11.5 0.001 0.001 7.127 7.153 dbcsr_mm_accdrv_process 17442 15.9 3.135 4.207 5.558 6.511 init_scf_run 11 5.9 0.000 0.001 6.380 6.380 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.380 6.380 sum_up_and_integrate 110 10.3 0.001 0.002 6.175 6.190 integrate_v_rspace 110 11.3 0.003 0.003 6.149 6.163 prepare_preconditioner 11 7.9 0.000 0.000 5.998 6.002 make_preconditioner 11 8.9 0.000 0.000 5.998 6.002 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.965 5.983 calculate_rho_elec 110 8.6 0.114 0.114 5.965 5.983 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.575 5.650 qs_ot_get_p 110 10.4 0.001 0.001 4.831 4.849 make_m2s 4110 13.4 0.039 0.041 4.282 4.577 make_images 4110 14.4 0.651 0.713 4.150 4.445 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.002 4.192 pw_transfer 1331 11.6 0.066 0.071 3.815 3.826 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.723 3.789 apply_single 110 13.6 0.000 0.000 3.723 3.788 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.765 3.766 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.707 3.722 ot_diis_step 99 11.5 0.012 0.012 3.664 3.664 calculate_first_density_matrix 1 7.0 0.000 0.000 3.568 3.569 grid_integrate_task_list 110 12.3 3.398 3.518 3.398 3.518 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.453 3.459 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.400 3.415 fft_wrap_pw1pw2_140 451 13.1 0.779 0.793 3.201 3.222 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.108 3.108 density_rs2pw 110 9.6 0.004 0.004 2.914 3.049 cp_fm_cholesky_invert 11 10.9 2.912 2.915 2.912 2.915 hybrid_alltoall_any 4261 16.3 0.201 0.854 2.315 2.843 make_images_data 4110 15.4 0.041 0.047 2.309 2.717 wfi_extrapolate 11 7.9 0.001 0.001 2.715 2.715 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.692 2.693 calculate_dm_sparse 110 9.5 0.001 0.001 2.564 2.598 grid_collocate_task_list 110 9.6 2.369 2.567 2.369 2.567 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.525 2.533 cp_fm_diag_elpa_base 48 14.0 2.470 2.491 2.524 2.531 multiply_cannon_sync_h2d 8220 15.4 2.375 2.501 2.375 2.501 jit_kernel_multiply 7 15.5 2.111 2.446 2.111 2.446 fft3d_ps 1111 14.6 1.127 1.143 2.372 2.381 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.020 2.057 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.792 1.999 potential_pw2rs 110 12.3 0.015 0.016 1.972 1.974 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.936 1.950 mp_alltoall_d11v 2046 13.8 1.742 1.870 1.742 1.870 cp_fm_cholesky_decompose 22 10.9 1.658 1.677 1.658 1.677 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.520 1.637 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.600 1.606 mp_allgather_i34 2055 14.4 0.452 1.568 0.452 1.568 dbcsr_complete_redistribute 325 12.2 0.562 0.581 1.428 1.523 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.495 1.507 acc_transpose_blocks 8220 15.4 0.040 0.041 1.376 1.410 qs_create_task_list 11 7.9 0.001 0.001 1.233 1.336 generate_qs_task_list 11 8.9 0.397 0.464 1.233 1.335 transfer_rs2pw 451 10.6 0.005 0.005 1.129 1.299 mp_waitany 9240 13.8 1.062 1.231 1.062 1.231 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.188 1.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.745000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.909091, yerr=11.758591 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 1.381515E+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 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.055 91.243 91.245 qs_mol_dyn_low 1 2.0 0.003 0.003 90.786 90.795 qs_forces 11 3.9 0.003 0.003 89.953 89.956 qs_energies 11 4.9 0.002 0.002 85.760 85.766 scf_env_do_scf 11 5.9 0.001 0.001 73.925 73.925 velocity_verlet 10 3.0 0.002 0.003 57.265 57.367 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 45.231 45.232 dbcsr_multiply_generic 2055 12.4 0.120 0.125 31.823 31.995 init_scf_loop 11 6.9 0.000 0.000 28.613 28.615 qs_scf_new_mos 99 7.5 0.001 0.001 27.705 27.794 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.704 27.793 prepare_preconditioner 11 7.9 0.000 0.000 26.592 26.607 make_preconditioner 11 8.9 0.000 0.000 26.592 26.607 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.926 26.043 ot_scf_mini 99 9.5 0.002 0.002 25.891 25.971 multiply_cannon 2055 13.4 0.334 0.368 24.435 25.092 multiply_cannon_loop 2055 14.4 0.818 0.842 22.575 22.971 cp_fm_upper_to_full 70 14.2 12.613 17.979 12.613 17.979 ot_mini 99 10.5 0.001 0.001 14.622 14.704 rebuild_ks_matrix 110 8.3 0.001 0.001 13.769 13.866 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.769 13.866 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.487 12.574 multiply_cannon_multrec 8220 15.4 4.069 4.255 11.456 11.596 dbcsr_complete_redistribute 325 12.2 1.017 1.041 7.288 10.485 qs_ot_get_derivative 99 11.5 0.001 0.001 9.800 9.882 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.236 9.432 mp_waitall_1 84994 16.7 7.873 8.955 7.873 8.955 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.650 8.807 mp_alltoall_i22 605 13.7 5.278 8.511 5.278 8.511 init_scf_run 11 5.9 0.000 0.001 7.474 7.474 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.474 7.474 dbcsr_mm_accdrv_process 11614 15.7 3.769 4.128 7.239 7.469 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.189 7.223 calculate_rho_elec 110 8.6 0.225 0.225 7.188 7.222 sum_up_and_integrate 110 10.3 0.002 0.002 6.896 6.911 integrate_v_rspace 110 11.3 0.004 0.004 6.868 6.883 make_m2s 4110 13.4 0.045 0.046 5.485 6.023 qs_ot_get_p 110 10.4 0.001 0.001 5.910 6.013 make_images 4110 14.4 0.885 0.941 5.294 5.831 cp_fm_cholesky_invert 11 10.9 5.649 5.655 5.649 5.655 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.914 5.462 apply_single 110 13.6 0.000 0.000 4.914 5.461 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.076 5.415 pw_transfer 1331 11.6 0.075 0.075 5.026 5.032 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.909 4.915 ot_diis_step 99 11.5 0.015 0.016 4.804 4.804 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.604 4.607 fft_wrap_pw1pw2_140 451 13.1 1.281 1.285 4.267 4.275 qs_ot_p2m_diag 48 11.0 0.151 0.157 4.218 4.224 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.063 4.096 calculate_first_density_matrix 1 7.0 0.000 0.001 3.993 3.993 grid_integrate_task_list 110 12.3 3.711 3.832 3.711 3.832 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.729 3.733 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.694 3.695 hybrid_alltoall_any 4261 16.3 0.263 0.564 2.920 3.662 density_rs2pw 110 9.6 0.004 0.004 3.608 3.642 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.115 3.601 make_images_data 4110 15.4 0.046 0.049 2.923 3.598 jit_kernel_multiply 10 15.3 3.276 3.475 3.276 3.475 wfi_extrapolate 11 7.9 0.001 0.001 3.367 3.367 calculate_dm_sparse 110 9.5 0.001 0.001 3.251 3.277 multiply_cannon_sync_h2d 8220 15.4 3.138 3.156 3.138 3.156 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.089 3.089 cp_fm_diag_elpa_base 48 14.0 2.552 2.749 3.087 3.087 fft3d_ps 1111 14.6 1.299 1.313 2.958 2.965 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.741 2.789 grid_collocate_task_list 110 9.6 2.694 2.756 2.694 2.756 potential_pw2rs 110 12.3 0.021 0.021 2.315 2.323 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.234 2.290 mp_alltoall_d11v 2046 13.8 2.216 2.281 2.216 2.281 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.122 2.231 cp_fm_cholesky_decompose 22 10.9 2.128 2.145 2.128 2.145 qs_create_task_list 11 7.9 0.001 0.001 1.896 1.939 generate_qs_task_list 11 8.9 0.739 0.795 1.895 1.938 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.885 1.896 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.831 1.878 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=91.245000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1240.909091, yerr=60.789435 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 632.807424E+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 4010 57647. MP_Allreduce 11104 795. MP_Sync 87 MP_Alltoall 2226 2529087. 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 0.016 0.034 209.973 209.974 qs_mol_dyn_low 1 2.0 0.003 0.003 209.485 209.499 qs_forces 11 3.9 0.009 0.014 208.796 208.797 qs_energies 11 4.9 0.008 0.019 202.984 203.000 scf_env_do_scf 11 5.9 0.001 0.001 184.170 184.174 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.318 162.320 velocity_verlet 10 3.0 0.001 0.001 127.108 127.115 dbcsr_multiply_generic 2507 12.6 0.181 0.185 125.298 126.405 qs_scf_new_mos 117 7.6 0.001 0.001 122.009 122.326 qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.009 122.326 ot_scf_mini 117 9.6 0.003 0.003 115.413 115.716 multiply_cannon 2507 13.6 0.245 0.254 103.156 105.856 multiply_cannon_loop 2507 14.6 2.306 2.450 100.837 103.648 ot_mini 117 10.6 0.001 0.001 64.630 64.889 multiply_cannon_multrec 60168 15.6 32.742 34.947 43.825 45.948 qs_ot_get_derivative 117 11.6 0.001 0.001 39.265 39.552 rebuild_ks_matrix 128 8.3 0.001 0.001 34.367 34.847 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.367 34.846 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.777 31.211 mp_waitall_1 267128 16.5 27.630 30.795 27.630 30.795 multiply_cannon_sync_h2d 60168 15.6 27.598 30.105 27.598 30.105 qs_ot_get_p 128 10.4 0.001 0.001 28.713 29.135 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.819 25.868 apply_single 128 13.6 0.001 0.001 24.819 25.868 ot_diis_step 117 11.6 0.008 0.008 25.172 25.173 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.068 22.187 init_scf_loop 11 6.9 0.000 0.001 21.754 21.755 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.807 19.808 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.276 17.507 multiply_cannon_metrocomm3 60168 15.6 0.124 0.129 14.991 17.260 prepare_preconditioner 11 7.9 0.000 0.000 16.997 17.039 make_preconditioner 11 8.9 0.000 0.000 16.997 17.039 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.740 16.769 cp_fm_diag_elpa_base 83 14.4 16.664 16.698 16.736 16.764 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.217 16.391 make_m2s 5014 13.6 0.106 0.113 14.277 14.615 sum_up_and_integrate 128 10.3 0.002 0.004 14.538 14.552 init_scf_run 11 5.9 0.000 0.001 14.523 14.523 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.523 14.523 integrate_v_rspace 128 11.3 0.004 0.004 14.480 14.498 make_images 5014 14.6 0.399 0.416 14.092 14.439 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.690 13.768 calculate_rho_elec 128 8.7 0.045 0.064 13.689 13.767 dbcsr_mm_accdrv_process 124484 16.2 4.362 4.750 10.611 11.158 cp_fm_cholesky_invert 11 10.9 9.812 9.819 9.812 9.819 wfi_extrapolate 11 7.9 0.001 0.001 9.475 9.475 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.452 8.598 calculate_dm_sparse 128 9.5 0.001 0.001 8.493 8.590 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 8.509 8.522 pw_transfer 1547 11.6 0.074 0.090 8.103 8.302 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.900 8.096 make_images_data 5014 15.6 0.068 0.073 6.993 8.042 density_rs2pw 128 9.7 0.006 0.007 7.416 8.018 mp_sum_l 7950 12.9 6.600 7.919 6.600 7.919 multiply_cannon_metrocomm1 60168 15.6 0.096 0.099 5.673 7.878 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.763 7.854 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.596 7.713 grid_integrate_task_list 128 12.3 6.997 7.551 6.997 7.551 hybrid_alltoall_any 5200 16.5 0.297 2.263 6.069 7.305 fft_wrap_pw1pw2_140 523 13.2 1.124 1.170 6.691 6.881 fft3d_ps 1291 14.7 2.190 2.843 5.907 6.258 mp_alltoall_d11v 2415 14.1 4.504 5.418 4.504 5.418 grid_collocate_task_list 128 9.7 4.835 5.265 4.835 5.265 potential_pw2rs 128 12.3 0.009 0.010 4.968 5.002 cp_fm_cholesky_decompose 22 10.9 4.925 4.938 4.925 4.938 calculate_first_density_matrix 1 7.0 0.000 0.000 4.860 4.870 jit_kernel_multiply 13 15.9 4.212 4.297 4.212 4.297 mp_sum_d 4474 12.1 3.487 4.231 3.487 4.231 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.974000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.986409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 841.838592E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 5238100. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.146 192.334 192.335 qs_mol_dyn_low 1 2.0 0.005 0.020 191.493 191.595 qs_forces 11 3.9 0.014 0.021 191.376 191.378 qs_energies 11 4.9 0.018 0.079 184.594 184.616 scf_env_do_scf 11 5.9 0.001 0.002 166.790 166.800 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.958 133.961 velocity_verlet 10 3.0 0.001 0.002 120.231 120.233 dbcsr_multiply_generic 2527 12.6 0.200 0.213 99.457 100.590 qs_scf_new_mos 118 7.6 0.001 0.001 94.836 95.317 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.835 95.316 ot_scf_mini 118 9.6 0.004 0.005 89.993 90.560 multiply_cannon 2527 13.6 0.510 0.576 79.219 83.871 multiply_cannon_loop 2527 14.6 1.591 1.660 75.816 78.533 ot_mini 118 10.6 0.001 0.001 50.606 51.131 mp_waitall_1 216438 16.6 24.028 39.658 24.028 39.658 multiply_cannon_multrec 30324 15.6 21.301 25.259 33.136 37.401 rebuild_ks_matrix 129 8.3 0.001 0.001 32.681 33.362 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 32.681 33.362 init_scf_loop 11 6.9 0.001 0.003 32.738 32.741 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.421 30.045 multiply_cannon_metrocomm3 30324 15.6 0.098 0.103 15.598 29.593 qs_ot_get_derivative 118 11.6 0.001 0.002 28.473 29.045 prepare_preconditioner 11 7.9 0.000 0.001 28.402 28.486 make_preconditioner 11 8.9 0.000 0.002 28.402 28.486 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.067 27.630 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.215 23.354 apply_single 129 13.6 0.001 0.001 22.215 23.354 qs_ot_get_p 129 10.4 0.001 0.001 21.247 21.960 ot_diis_step 118 11.6 0.014 0.015 21.957 21.959 multiply_cannon_sync_h2d 30324 15.6 18.364 20.951 18.364 20.951 cp_fm_cholesky_invert 11 10.9 16.570 16.582 16.570 16.582 qs_ot_p2m_diag 83 11.4 0.189 0.217 16.230 16.265 make_m2s 5054 13.6 0.091 0.098 14.250 15.952 make_images 5054 14.6 1.184 1.389 14.037 15.739 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.014 15.015 sum_up_and_integrate 129 10.3 0.002 0.004 14.181 14.208 integrate_v_rspace 129 11.3 0.004 0.035 14.120 14.151 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.568 13.600 calculate_rho_elec 129 8.7 0.088 0.104 13.568 13.599 init_scf_run 11 5.9 0.000 0.001 12.825 12.827 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.825 12.827 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.846 11.875 cp_fm_diag_elpa_base 83 14.4 11.586 11.681 11.841 11.864 dbcsr_mm_accdrv_process 62734 16.2 5.472 7.457 11.277 11.816 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.240 11.644 multiply_cannon_metrocomm4 27797 15.6 0.106 0.119 3.841 10.860 mp_irecv_dv 70031 16.3 3.636 10.462 3.636 10.462 make_images_data 5054 15.6 0.068 0.076 8.336 10.380 hybrid_alltoall_any 5240 16.5 0.356 1.555 7.093 10.125 pw_transfer 1559 11.6 0.085 0.094 8.699 8.755 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.474 8.532 wfi_extrapolate 11 7.9 0.001 0.001 8.386 8.386 density_rs2pw 129 9.7 0.006 0.007 7.225 7.645 grid_integrate_task_list 129 12.3 7.234 7.593 7.234 7.593 fft_wrap_pw1pw2_140 527 13.2 1.224 1.252 7.479 7.548 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.389 7.400 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.429 7.260 cp_fm_cholesky_decompose 22 10.9 6.946 7.013 6.946 7.013 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.501 6.666 calculate_dm_sparse 129 9.5 0.001 0.001 6.504 6.661 mp_sum_l 8010 12.9 4.237 6.248 4.237 6.248 fft3d_ps 1301 14.7 2.870 3.033 6.013 6.059 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.409 5.479 grid_collocate_task_list 129 9.7 5.037 5.429 5.037 5.429 mp_alltoall_d11v 2423 14.1 4.198 5.120 4.198 5.120 mp_allgather_i34 2527 14.6 1.910 4.919 1.910 4.919 potential_pw2rs 129 12.3 0.016 0.019 4.585 4.597 calculate_first_density_matrix 1 7.0 0.001 0.004 4.254 4.257 mp_sum_d 4499 12.1 2.682 4.205 2.682 4.205 dbcsr_complete_redistribute 395 12.7 0.770 0.849 3.121 3.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.335000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.181818, yerr=1.748671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 955.125760E+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 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 180.615 180.616 qs_mol_dyn_low 1 2.0 0.004 0.029 179.801 179.816 qs_forces 11 3.9 0.087 0.146 179.186 179.190 qs_energies 11 4.9 0.011 0.018 172.526 172.616 scf_env_do_scf 11 5.9 0.002 0.014 153.148 153.151 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.120 118.121 velocity_verlet 10 3.0 0.001 0.002 113.305 113.323 dbcsr_multiply_generic 2507 12.6 0.188 0.194 84.707 85.911 qs_scf_new_mos 117 7.6 0.001 0.001 80.730 81.096 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.729 81.095 ot_scf_mini 117 9.6 0.003 0.004 76.443 76.889 multiply_cannon 2507 13.6 0.512 0.532 64.526 69.868 multiply_cannon_loop 2507 14.6 1.134 1.186 61.579 64.460 ot_mini 117 10.6 0.001 0.001 42.888 43.334 init_scf_loop 11 6.9 0.000 0.000 34.926 34.928 mp_waitall_1 170520 16.6 25.097 34.826 25.097 34.826 prepare_preconditioner 11 7.9 0.000 0.000 30.869 30.921 make_preconditioner 11 8.9 0.000 0.000 30.869 30.921 rebuild_ks_matrix 128 8.3 0.001 0.001 30.392 30.856 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.392 30.855 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.524 29.940 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.378 27.815 multiply_cannon_multrec 20056 15.6 13.134 16.080 24.605 27.626 multiply_cannon_metrocomm3 20056 15.6 0.062 0.066 15.360 24.736 qs_ot_get_derivative 117 11.6 0.002 0.002 23.323 23.759 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.597 20.697 apply_single 128 13.6 0.001 0.001 19.597 20.696 ot_diis_step 117 11.6 0.018 0.018 19.457 19.458 qs_ot_get_p 128 10.4 0.001 0.001 18.906 19.421 make_m2s 5014 13.6 0.081 0.087 15.060 16.220 make_images 5014 14.6 1.152 1.255 14.825 15.972 multiply_cannon_sync_h2d 20056 15.6 13.655 14.995 13.655 14.995 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.455 14.462 cp_fm_cholesky_invert 11 10.9 14.364 14.372 14.364 14.372 sum_up_and_integrate 128 10.3 0.002 0.003 14.063 14.091 integrate_v_rspace 128 11.3 0.003 0.004 14.003 14.033 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.749 13.778 calculate_rho_elec 128 8.7 0.130 0.145 13.748 13.777 init_scf_run 11 5.9 0.000 0.001 13.646 13.647 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.646 13.646 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.390 13.391 dbcsr_mm_accdrv_process 41502 16.2 7.815 8.171 10.927 11.102 make_images_data 5014 15.6 0.063 0.072 9.019 10.602 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.216 10.236 cp_fm_diag_elpa_base 83 14.4 9.799 9.970 10.212 10.232 hybrid_alltoall_any 5200 16.5 0.450 2.047 7.826 10.041 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.255 9.576 multiply_cannon_metrocomm4 17549 15.6 0.066 0.076 3.450 9.133 pw_transfer 1547 11.6 0.085 0.102 8.814 8.930 mp_irecv_dv 50230 16.2 3.323 8.876 3.323 8.876 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.591 8.714 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.974 7.980 grid_integrate_task_list 128 12.3 7.298 7.768 7.298 7.768 fft_wrap_pw1pw2_140 523 13.2 1.304 1.342 7.597 7.726 wfi_extrapolate 11 7.9 0.001 0.001 7.526 7.526 density_rs2pw 128 9.7 0.006 0.007 7.031 7.377 cp_fm_cholesky_decompose 22 10.9 7.290 7.323 7.290 7.323 cp_fm_upper_to_full 105 14.8 5.794 7.287 5.794 7.287 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.851 7.010 dbcsr_complete_redistribute 395 12.7 1.240 1.404 4.801 6.582 fft3d_ps 1291 14.7 2.767 3.003 5.966 6.078 calculate_dm_sparse 128 9.5 0.001 0.001 5.912 6.018 calculate_first_density_matrix 1 7.0 0.006 0.178 5.938 5.939 grid_collocate_task_list 128 9.7 5.151 5.539 5.151 5.539 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.606 5.390 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.705 5.337 mp_alltoall_d11v 2415 14.1 4.470 5.172 4.470 5.172 mp_sum_l 7950 12.9 3.282 4.769 3.282 4.769 mp_allgather_i34 2507 14.6 1.432 4.552 1.432 4.552 potential_pw2rs 128 12.3 0.020 0.022 4.444 4.459 qs_energies_init_hamiltonians 11 5.9 0.029 0.055 4.210 4.293 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.326 4.095 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.915 3.942 mp_alltoall_i22 716 14.1 1.978 3.940 1.978 3.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.616000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=901.818182, yerr=16.033024 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.149424E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509575. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.044 189.773 189.773 qs_mol_dyn_low 1 2.0 0.003 0.003 189.188 189.305 qs_forces 11 3.9 0.004 0.005 189.067 189.075 qs_energies 11 4.9 0.002 0.002 181.994 182.005 scf_env_do_scf 11 5.9 0.001 0.001 163.826 163.841 velocity_verlet 10 3.0 0.002 0.002 125.267 125.270 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.949 117.951 dbcsr_multiply_generic 2529 12.6 0.189 0.194 82.614 83.512 qs_scf_new_mos 118 7.6 0.001 0.001 81.433 81.771 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.432 81.770 ot_scf_mini 118 9.6 0.003 0.003 76.834 77.181 multiply_cannon 2529 13.6 0.557 0.594 57.824 60.904 multiply_cannon_loop 2529 14.6 1.824 1.918 53.905 55.964 init_scf_loop 11 6.9 0.000 0.000 45.751 45.752 ot_mini 118 10.6 0.001 0.001 43.424 43.755 prepare_preconditioner 11 7.9 0.000 0.000 41.669 41.697 make_preconditioner 11 8.9 0.000 0.000 41.669 41.697 make_full_inverse_cholesky 11 9.9 0.011 0.023 35.373 40.262 multiply_cannon_multrec 30348 15.6 13.617 19.392 27.962 33.354 rebuild_ks_matrix 129 8.3 0.001 0.001 29.416 29.753 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.415 29.753 mp_waitall_1 149172 16.7 17.336 27.130 17.336 27.130 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.572 26.871 qs_ot_get_derivative 118 11.6 0.002 0.002 23.601 23.952 make_m2s 5058 13.6 0.098 0.101 20.291 21.466 make_images 5058 14.6 1.961 2.261 19.979 21.154 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.156 19.866 apply_single 129 13.6 0.001 0.001 19.156 19.866 qs_ot_get_p 129 10.4 0.001 0.001 19.415 19.744 ot_diis_step 118 11.6 0.018 0.019 19.704 19.707 cp_fm_upper_to_full 106 14.8 11.232 16.531 11.232 16.531 cp_fm_cholesky_invert 11 10.9 15.974 15.982 15.974 15.982 multiply_cannon_metrocomm3 30348 15.6 0.050 0.053 6.509 15.258 qs_ot_p2m_diag 84 11.4 0.347 0.395 15.151 15.203 dbcsr_mm_accdrv_process 62780 16.2 8.596 10.553 13.916 14.458 sum_up_and_integrate 129 10.3 0.002 0.003 14.058 14.089 integrate_v_rspace 129 11.3 0.003 0.006 13.998 14.030 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.824 13.868 calculate_rho_elec 129 8.7 0.174 0.190 13.823 13.867 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.728 13.729 dbcsr_complete_redistribute 397 12.7 1.511 1.652 9.078 12.754 make_images_data 5058 15.6 0.068 0.074 10.867 12.708 init_scf_run 11 5.9 0.000 0.001 12.195 12.197 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.195 12.196 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.710 11.373 multiply_cannon_sync_h2d 30348 15.6 10.520 11.343 10.520 11.343 hybrid_alltoall_any 5245 16.5 0.535 2.240 9.741 11.135 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.482 10.495 cp_fm_diag_elpa_base 84 14.4 9.522 9.849 10.475 10.492 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.975 10.234 transfer_fm_to_dbcsr 11 9.9 0.001 0.010 6.274 9.852 mp_alltoall_i22 720 14.1 5.523 9.318 5.523 9.318 pw_transfer 1559 11.6 0.086 0.100 8.984 9.076 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.757 8.856 grid_integrate_task_list 129 12.3 7.569 7.948 7.569 7.948 fft_wrap_pw1pw2_140 527 13.2 1.455 1.491 7.811 7.909 wfi_extrapolate 11 7.9 0.001 0.001 7.699 7.699 cp_fm_cholesky_decompose 22 10.9 7.472 7.562 7.472 7.562 density_rs2pw 129 9.7 0.006 0.006 6.774 7.231 multiply_cannon_metrocomm4 25290 15.6 0.085 0.097 2.877 7.195 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.872 6.916 mp_irecv_dv 76751 16.2 2.720 6.914 2.720 6.914 calculate_dm_sparse 129 9.5 0.001 0.001 6.294 6.418 fft3d_ps 1301 14.7 2.870 2.954 5.915 5.977 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.753 5.850 mp_alltoall_d11v 2429 14.1 5.060 5.795 5.060 5.795 grid_collocate_task_list 129 9.7 5.330 5.640 5.330 5.640 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.507 4.613 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.457 4.460 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.271 4.344 calculate_first_density_matrix 1 7.0 0.000 0.000 4.295 4.302 potential_pw2rs 129 12.3 0.023 0.024 4.243 4.257 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.773000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.545455, yerr=16.848866 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.537626E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58346. MP_Allreduce 11057 1167. MP_Sync 87 MP_Alltoall 1712 18838186. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.069 170.609 170.615 qs_mol_dyn_low 1 2.0 0.003 0.004 169.937 169.960 qs_forces 11 3.9 0.005 0.005 169.832 169.836 qs_energies 11 4.9 0.016 0.023 162.444 162.452 scf_env_do_scf 11 5.9 0.001 0.001 143.568 143.578 velocity_verlet 10 3.0 0.002 0.002 110.880 110.884 scf_env_do_scf_inner_loop 117 6.6 0.004 0.010 108.173 108.174 dbcsr_multiply_generic 2507 12.6 0.181 0.191 73.447 73.774 qs_scf_new_mos 117 7.6 0.001 0.001 71.433 71.534 qs_scf_loop_do_ot 117 8.6 0.001 0.001 71.432 71.534 ot_scf_mini 117 9.6 0.003 0.003 67.019 67.107 multiply_cannon 2507 13.6 0.566 0.598 54.832 58.384 multiply_cannon_loop 2507 14.6 0.808 0.848 51.886 52.564 ot_mini 117 10.6 0.001 0.001 37.444 37.527 init_scf_loop 11 6.9 0.000 0.000 35.244 35.245 prepare_preconditioner 11 7.9 0.000 0.000 31.394 31.426 make_preconditioner 11 8.9 0.000 0.000 31.394 31.426 mp_waitall_1 125778 16.7 24.657 30.956 24.657 30.956 make_full_inverse_cholesky 11 9.9 0.011 0.025 29.276 29.585 rebuild_ks_matrix 128 8.3 0.001 0.001 29.053 29.131 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.052 29.131 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.479 26.547 multiply_cannon_multrec 10028 15.6 10.412 14.823 19.593 22.394 qs_ot_get_derivative 117 11.6 0.001 0.002 20.478 20.564 multiply_cannon_metrocomm3 10028 15.6 0.026 0.027 12.448 19.541 cp_fm_cholesky_invert 11 10.9 17.962 17.967 17.962 17.967 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.972 17.081 apply_single 128 13.6 0.001 0.001 16.971 17.081 qs_ot_get_p 128 10.4 0.001 0.001 16.890 16.994 ot_diis_step 117 11.6 0.020 0.020 16.895 16.895 make_m2s 5014 13.6 0.068 0.071 14.801 15.626 make_images 5014 14.6 2.171 2.587 14.492 15.313 sum_up_and_integrate 128 10.3 0.002 0.002 14.150 14.195 integrate_v_rspace 128 11.3 0.004 0.004 14.089 14.136 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.016 14.048 calculate_rho_elec 128 8.7 0.256 0.266 14.015 14.047 qs_ot_p2m_diag 83 11.4 0.496 0.502 13.163 13.180 init_scf_run 11 5.9 0.000 0.001 11.993 11.994 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.993 11.994 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.987 11.988 multiply_cannon_sync_h2d 10028 15.6 10.893 11.345 10.893 11.345 hybrid_alltoall_any 5200 16.5 0.844 3.780 8.375 9.798 make_images_data 5014 15.6 0.056 0.066 8.525 9.791 dbcsr_mm_accdrv_process 20762 16.1 3.343 4.483 8.828 9.599 pw_transfer 1547 11.6 0.085 0.093 9.313 9.339 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.117 9.129 cp_fm_diag_elpa_base 83 14.4 8.876 8.962 9.112 9.124 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 9.090 9.122 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.061 8.134 grid_integrate_task_list 128 12.3 7.795 8.108 7.795 8.108 fft_wrap_pw1pw2_140 523 13.2 1.804 1.844 8.037 8.079 cp_fm_cholesky_decompose 22 10.9 7.814 7.897 7.814 7.897 multiply_cannon_metrocomm1 10028 15.6 0.030 0.030 4.447 7.388 wfi_extrapolate 11 7.9 0.001 0.001 7.342 7.342 density_rs2pw 128 9.7 0.006 0.006 6.712 7.020 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.757 6.771 calculate_dm_sparse 128 9.5 0.001 0.001 6.062 6.135 grid_collocate_task_list 128 9.7 5.571 5.867 5.571 5.867 fft3d_ps 1291 14.7 2.778 2.858 5.816 5.858 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.690 5.746 dbcsr_complete_redistribute 395 12.7 2.098 2.183 5.221 5.566 qs_energies_init_hamiltonians 11 5.9 0.023 0.053 5.291 5.293 mp_alltoall_d11v 2415 14.1 4.600 4.867 4.600 4.867 mp_allgather_i34 2507 14.6 1.135 4.624 1.135 4.624 calculate_first_density_matrix 1 7.0 0.000 0.001 4.402 4.404 potential_pw2rs 128 12.3 0.026 0.027 4.288 4.295 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.580 3.859 multiply_cannon_metrocomm4 7521 15.6 0.026 0.029 1.718 3.765 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.391 3.711 mp_irecv_dv 28860 15.9 1.679 3.685 1.679 3.685 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.601 3.670 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.564 3.602 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.404 3.506 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.483 3.498 jit_kernel_multiply 10 15.5 2.934 3.429 2.934 3.429 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.615000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1444.727273, yerr=30.136329 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1979979923456 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 11.788211E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1983232 0.0% 0.0% 100.0% average stack size 0.0 0.0 3432.1 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 3.170419E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101480 MPI messages size (bytes): total size 1.145238E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.285357E+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 45968 35701915648 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4050 58461. MP_Allreduce 11202 1500. MP_Sync 87 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.110 300.493 300.526 qs_mol_dyn_low 1 2.0 0.003 0.003 299.806 299.830 qs_forces 11 3.9 0.004 0.005 299.113 299.117 qs_energies 11 4.9 0.105 0.105 290.149 290.157 scf_env_do_scf 11 5.9 0.001 0.001 265.179 265.183 velocity_verlet 10 3.0 0.012 0.014 216.664 216.746 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 138.207 138.209 init_scf_loop 11 6.9 0.000 0.000 126.679 126.682 prepare_preconditioner 11 7.9 0.000 0.000 121.776 121.801 make_preconditioner 11 8.9 0.000 0.000 121.776 121.801 make_full_inverse_cholesky 11 9.9 0.038 0.039 97.550 118.832 qs_scf_new_mos 118 7.6 0.001 0.001 93.767 93.829 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.766 93.828 ot_scf_mini 118 9.6 0.004 0.004 88.788 88.821 dbcsr_multiply_generic 2537 12.6 0.215 0.228 86.797 87.415 cp_fm_upper_to_full 105 14.8 52.791 75.919 52.791 75.919 multiply_cannon 2537 13.6 0.696 0.734 62.400 63.886 multiply_cannon_loop 2537 14.6 1.051 1.067 58.143 59.757 ot_mini 118 10.6 0.001 0.001 46.494 46.544 dbcsr_complete_redistribute 395 12.7 3.996 4.047 30.387 43.282 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.751 39.601 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.183 36.893 cp_fm_cholesky_invert 11 10.9 35.075 35.083 35.075 35.083 mp_alltoall_i22 718 14.1 21.931 34.972 21.931 34.972 rebuild_ks_matrix 129 8.3 0.001 0.001 34.740 34.805 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.740 34.805 mp_waitall_1 104900 16.8 29.708 34.099 29.708 34.099 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.225 32.299 qs_ot_get_p 129 10.4 0.001 0.001 26.978 27.071 qs_ot_get_derivative 118 11.6 0.002 0.002 25.928 25.955 qs_ot_p2m_diag 83 11.4 0.879 0.884 22.580 22.611 multiply_cannon_metrocomm3 10148 15.6 0.025 0.027 19.810 21.521 make_m2s 5074 13.6 0.079 0.080 19.463 21.103 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.753 20.757 make_images 5074 14.6 3.090 3.281 18.974 20.618 ot_diis_step 118 11.6 0.022 0.022 20.515 20.515 multiply_cannon_multrec 10148 15.6 10.386 12.205 20.130 20.265 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.785 19.974 apply_single 129 13.6 0.001 0.001 19.784 19.974 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.508 17.508 cp_fm_diag_elpa_base 83 14.4 13.077 14.701 17.504 17.504 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.869 16.878 calculate_rho_elec 129 8.7 0.484 0.485 16.869 16.877 sum_up_and_integrate 129 10.3 0.002 0.002 16.421 16.507 integrate_v_rspace 129 11.3 0.004 0.005 16.358 16.444 init_scf_run 11 5.9 0.000 0.001 14.453 14.454 scf_env_initial_rho_setup 11 6.9 0.000 0.000 14.453 14.454 multiply_cannon_sync_h2d 10148 15.6 14.425 14.445 14.425 14.445 hybrid_alltoall_any 5260 16.5 1.329 3.103 11.277 13.649 make_images_data 5074 15.6 0.066 0.070 11.147 13.607 pw_transfer 1559 11.6 0.095 0.096 11.782 11.796 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.542 11.554 dbcsr_mm_accdrv_process 20966 16.1 4.196 6.092 9.492 11.501 fft_wrap_pw1pw2_140 527 13.2 3.080 3.132 10.239 10.255 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.965 9.987 cp_fm_cholesky_decompose 22 10.9 9.466 9.487 9.466 9.487 wfi_extrapolate 11 7.9 0.001 0.001 9.196 9.196 grid_integrate_task_list 129 12.3 8.629 8.824 8.629 8.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.533 8.585 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.152 8.153 density_rs2pw 129 9.7 0.006 0.006 7.775 7.818 mp_alltoall_d11v 2423 14.1 7.342 7.480 7.342 7.480 calculate_dm_sparse 129 9.5 0.001 0.001 6.936 6.996 fft3d_ps 1301 14.7 2.872 2.886 6.740 6.807 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.476 6.551 grid_collocate_task_list 129 9.7 6.471 6.545 6.471 6.545 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.371 6.468 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.526000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2875.000000, yerr=141.143383 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 1.259885E+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 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 25759691. 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 0.105 0.196 85.607 85.608 qs_energies 1 2.0 0.000 0.000 84.700 84.707 ls_scf 1 3.0 0.000 0.000 83.744 83.752 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.738 72.902 multiply_cannon 111 7.7 0.018 0.021 56.013 57.162 multiply_cannon_loop 111 8.7 0.217 0.235 52.525 53.973 ls_scf_main 1 4.0 0.000 0.000 52.361 52.361 density_matrix_trs4 2 5.0 0.002 0.003 46.830 46.910 ls_scf_init_scf 1 4.0 0.000 0.000 28.354 28.355 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.197 27.244 mp_waitall_1 11031 10.9 22.426 25.489 22.426 25.489 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.037 25.058 multiply_cannon_multrec 2664 9.7 8.160 8.876 15.548 17.226 multiply_cannon_sync_h2d 2664 9.7 13.654 15.425 13.654 15.425 make_m2s 222 7.7 0.009 0.011 13.143 13.613 make_images 222 8.7 0.099 0.110 13.121 13.592 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.603 12.185 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.457 9.322 make_images_data 222 9.7 0.004 0.005 7.694 8.283 hybrid_alltoall_any 227 10.6 0.216 1.840 6.586 8.193 dbcsr_mm_accdrv_process 4760 10.4 0.583 0.683 7.007 8.004 dbcsr_mm_accdrv_process_sort 4760 11.4 6.226 7.138 6.226 7.138 calculate_norms 4752 9.8 5.524 6.246 5.524 6.246 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.057 5.180 mp_sum_l 887 5.1 3.055 4.921 3.055 4.921 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.240 3.779 make_images_sizes 222 9.7 0.000 0.000 0.751 3.718 mp_alltoall_i44 222 10.7 0.751 3.718 0.751 3.718 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.056 3.422 mp_irecv_dv 6231 10.9 2.040 3.391 2.040 3.391 arnoldi_extremal 4 6.8 0.000 0.000 3.228 3.255 arnoldi_normal_ev 4 7.8 0.002 0.008 3.228 3.255 build_subspace 16 8.4 0.009 0.012 3.125 3.128 ls_scf_post 1 4.0 0.000 0.000 3.029 3.037 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.888 dbcsr_special_finalize 555 9.7 0.005 0.006 2.343 2.743 dbcsr_merge_single_wm 555 10.7 0.481 0.626 2.334 2.733 make_images_pack 222 9.7 2.206 2.625 2.208 2.627 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.328 2.568 dbcsr_sort_data 658 11.4 2.111 2.486 2.111 2.486 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.459 2.068 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.309 2.402 buffer_matrices_ensure_size 222 8.7 1.799 2.152 1.799 2.152 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.802 1.803 rebuild_ks_matrix 3 7.3 0.000 0.000 1.792 1.794 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.792 1.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.608000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 2.172584E+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 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.100 0.183 90.211 90.212 qs_energies 1 2.0 0.000 0.000 89.491 89.494 ls_scf 1 3.0 0.000 0.000 88.157 88.161 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.973 74.328 multiply_cannon 111 7.7 0.029 0.041 52.593 56.675 ls_scf_main 1 4.0 0.000 0.000 54.473 54.477 multiply_cannon_loop 111 8.7 0.136 0.147 49.858 52.983 density_matrix_trs4 2 5.0 0.002 0.003 48.754 48.929 ls_scf_init_scf 1 4.0 0.000 0.000 29.943 29.945 mp_waitall_1 9105 10.9 20.713 29.804 20.713 29.804 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.615 28.712 multiply_cannon_multrec 1332 9.7 13.304 17.242 22.585 27.683 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.263 26.275 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.396 20.429 make_m2s 222 7.7 0.006 0.007 15.012 15.565 make_images 222 8.7 1.365 1.694 14.981 15.534 dbcsr_mm_accdrv_process 4041 10.4 0.341 0.538 8.877 10.445 dbcsr_mm_accdrv_process_sort 4041 11.4 8.396 9.907 8.396 9.907 make_images_data 222 9.7 0.004 0.005 8.745 9.489 hybrid_alltoall_any 227 10.6 0.542 2.551 8.149 9.249 mp_sum_l 887 5.1 4.923 8.241 4.923 8.241 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.200 7.786 mp_irecv_dv 3311 11.0 3.179 7.726 3.179 7.726 calculate_norms 2376 9.8 6.074 6.858 6.074 6.858 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.723 6.521 multiply_cannon_sync_h2d 1332 9.7 4.888 6.067 4.888 6.067 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.930 5.154 arnoldi_extremal 4 6.8 0.000 0.000 4.735 4.778 arnoldi_normal_ev 4 7.8 0.001 0.005 4.735 4.778 build_subspace 16 8.4 0.014 0.021 4.459 4.462 ls_scf_post 1 4.0 0.000 0.000 3.741 3.744 ls_scf_store_result 1 5.0 0.000 0.000 3.416 3.551 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.188 3.439 dbcsr_matrix_vector_mult_local 304 10.0 2.780 3.266 2.782 3.268 mp_allgather_i34 111 8.7 0.727 2.904 0.727 2.904 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.649 2.755 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.218 2.664 dbcsr_data_new 4174 10.1 2.110 2.407 2.110 2.407 make_images_pack 222 9.7 1.820 2.133 1.822 2.135 dbcsr_sort_data 436 11.2 1.830 2.056 1.830 2.056 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.906 1.909 rebuild_ks_matrix 3 7.3 0.000 0.000 1.894 1.896 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.894 1.896 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.212000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 2.837275E+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 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.126 96.884 96.884 qs_energies 1 2.0 0.000 0.000 96.163 96.170 ls_scf 1 3.0 0.000 0.000 94.740 94.749 dbcsr_multiply_generic 111 6.7 0.016 0.016 79.273 79.576 multiply_cannon 111 7.7 0.033 0.075 56.595 61.001 multiply_cannon_loop 111 8.7 0.117 0.129 53.853 57.997 ls_scf_main 1 4.0 0.000 0.000 55.942 55.946 density_matrix_trs4 2 5.0 0.002 0.003 49.970 50.151 ls_scf_init_scf 1 4.0 0.000 0.000 35.179 35.182 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.963 34.052 mp_waitall_1 7281 11.0 23.530 33.345 23.530 33.345 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 31.568 31.580 multiply_cannon_multrec 888 9.7 12.615 15.337 21.182 24.520 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.322 23.037 make_m2s 222 7.7 0.006 0.007 15.957 16.732 make_images 222 8.7 1.579 1.856 15.919 16.692 make_images_data 222 9.7 0.004 0.005 9.278 10.334 hybrid_alltoall_any 227 10.6 0.639 2.958 8.972 9.877 dbcsr_mm_accdrv_process 3754 10.4 0.312 0.495 8.101 9.345 dbcsr_mm_accdrv_process_sort 3754 11.4 7.662 8.851 7.662 8.851 mp_sum_l 887 5.1 5.063 8.428 5.063 8.428 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.518 7.282 mp_irecv_dv 2335 11.1 2.501 7.216 2.501 7.216 multiply_cannon_sync_h2d 888 9.7 6.016 7.153 6.016 7.153 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.854 6.570 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.574 6.500 compute_matrix_preconditioner 1 6.0 0.000 0.001 5.700 5.705 arnoldi_extremal 4 6.8 0.000 0.000 5.174 5.191 arnoldi_normal_ev 4 7.8 0.001 0.005 5.174 5.191 acc_transpose_blocks 888 9.7 0.005 0.006 4.654 5.123 acc_transpose_blocks_kernels 888 10.7 0.013 0.014 4.590 5.058 jit_kernel_transpose 1 13.0 4.577 5.045 4.577 5.045 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.786 5.018 build_subspace 16 8.4 0.014 0.020 4.868 4.872 calculate_norms 1584 9.8 4.329 4.715 4.329 4.715 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.492 3.800 dbcsr_matrix_vector_mult_local 304 10.0 3.065 3.630 3.067 3.632 ls_scf_post 1 4.0 0.000 0.000 3.619 3.628 mp_allgather_i34 111 8.7 0.864 3.595 0.864 3.595 ls_scf_store_result 1 5.0 0.000 0.000 3.369 3.434 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.866 2.974 dbcsr_data_new 4116 9.9 2.106 2.454 2.106 2.454 dbcsr_sort_data 325 11.1 1.871 2.139 1.871 2.139 make_images_sizes 222 9.7 0.000 0.000 0.865 2.056 mp_alltoall_i44 222 10.7 0.865 2.056 0.865 2.056 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=96.884000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2259.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 3.325334E+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 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.092 0.123 101.660 101.660 qs_energies 1 2.0 0.001 0.013 100.782 100.813 ls_scf 1 3.0 0.001 0.006 99.125 99.141 dbcsr_multiply_generic 111 6.7 0.017 0.017 82.618 82.872 multiply_cannon 111 7.7 0.048 0.103 55.969 60.570 ls_scf_main 1 4.0 0.001 0.011 58.878 58.880 multiply_cannon_loop 111 8.7 0.152 0.167 50.821 53.271 density_matrix_trs4 2 5.0 0.005 0.033 52.728 52.882 ls_scf_init_scf 1 4.0 0.000 0.002 37.036 37.040 ls_scf_init_matrix_S 1 5.0 0.000 0.002 35.761 35.840 mp_waitall_1 6369 11.0 23.341 33.465 23.341 33.465 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 33.205 33.217 multiply_cannon_multrec 1332 9.7 14.212 17.278 22.130 24.912 make_m2s 222 7.7 0.007 0.008 21.107 22.605 make_images 222 8.7 3.143 3.594 21.056 22.557 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.849 19.889 make_images_data 222 9.7 0.004 0.004 11.783 13.514 hybrid_alltoall_any 227 10.6 0.797 3.748 11.186 13.053 dbcsr_mm_accdrv_process 3641 10.4 0.304 0.481 7.550 9.068 dbcsr_mm_accdrv_process_sort 3641 11.4 7.104 8.569 7.104 8.569 mp_sum_l 887 5.1 3.937 7.513 3.937 7.513 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.058 6.061 mp_irecv_dv 3229 10.9 2.034 5.986 2.034 5.986 multiply_cannon_sync_h2d 1332 9.7 5.412 5.908 5.412 5.908 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.007 5.804 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.538 5.439 arnoldi_extremal 4 6.8 0.000 0.000 5.357 5.373 arnoldi_normal_ev 4 7.8 0.001 0.005 5.357 5.373 build_subspace 16 8.4 0.014 0.021 5.021 5.033 compute_matrix_preconditioner 1 6.0 0.001 0.001 4.974 4.982 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.590 4.791 mp_allgather_i34 111 8.7 2.255 4.762 2.255 4.762 acc_transpose_blocks 1332 9.7 0.008 0.008 3.806 4.539 calculate_norms 2376 9.8 4.182 4.532 4.182 4.532 acc_transpose_blocks_kernels 1332 10.7 0.017 0.018 3.694 4.428 jit_kernel_transpose 1 13.0 3.677 4.411 3.677 4.411 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.653 3.979 dbcsr_matrix_vector_mult_local 304 10.0 3.246 3.745 3.248 3.747 dbcsr_sort_data 658 11.4 3.105 3.465 3.105 3.465 dbcsr_special_finalize 555 9.7 0.006 0.007 2.844 3.229 ls_scf_post 1 4.0 0.002 0.014 3.210 3.225 dbcsr_merge_single_wm 555 10.7 0.542 0.671 2.835 3.221 ls_scf_dm_to_ks 2 5.0 0.001 0.014 3.007 3.045 ls_scf_store_result 1 5.0 0.000 0.000 2.950 3.011 dbcsr_data_release 10477 10.7 1.604 2.425 1.604 2.425 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=101.660000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 4.735517E+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 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.054 92.233 92.233 qs_energies 1 2.0 0.000 0.000 91.300 91.304 ls_scf 1 3.0 0.000 0.000 89.328 89.333 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.889 71.068 ls_scf_main 1 4.0 0.000 0.000 56.567 56.568 multiply_cannon 111 7.7 0.093 0.150 52.606 55.688 multiply_cannon_loop 111 8.7 0.088 0.093 50.040 51.120 density_matrix_trs4 2 5.0 0.002 0.003 49.601 49.691 ls_scf_init_scf 1 4.0 0.000 0.000 29.326 29.327 mp_waitall_1 5436 11.0 24.497 28.965 24.497 28.965 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.080 28.116 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.975 25.989 multiply_cannon_multrec 444 9.7 13.707 16.436 20.772 21.978 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.784 15.469 make_m2s 222 7.7 0.005 0.005 13.566 14.496 make_images 222 8.7 2.040 2.479 13.499 14.429 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.260 13.978 make_images_data 222 9.7 0.003 0.004 8.270 9.857 hybrid_alltoall_any 227 10.6 0.800 3.809 8.194 9.595 dbcsr_mm_accdrv_process 3003 10.4 0.364 0.406 6.765 7.868 multiply_cannon_sync_h2d 444 9.7 6.746 7.469 6.746 7.469 dbcsr_mm_accdrv_process_sort 3003 11.4 6.401 7.469 6.401 7.469 arnoldi_extremal 4 6.8 0.000 0.000 5.907 5.921 arnoldi_normal_ev 4 7.8 0.002 0.005 5.907 5.921 build_subspace 16 8.4 0.015 0.020 5.502 5.509 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.507 4.717 mp_sum_l 887 5.1 2.729 4.566 2.729 4.566 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.272 4.442 dbcsr_matrix_vector_mult_local 304 10.0 3.769 4.221 3.771 4.223 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.922 3.820 calculate_norms 792 9.8 3.615 3.708 3.615 3.708 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.493 3.545 mp_allgather_i34 111 8.7 1.141 3.539 1.141 3.539 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.524 3.538 mp_irecv_dv 1241 11.2 1.510 3.504 1.510 3.504 ls_scf_post 1 4.0 0.000 0.000 3.435 3.440 make_images_sizes 222 9.7 0.000 0.000 0.918 3.438 mp_alltoall_i44 222 10.7 0.918 3.438 0.918 3.438 ls_scf_store_result 1 5.0 0.000 0.000 3.235 3.264 dbcsr_finalize 304 7.8 0.062 0.077 2.188 2.278 dbcsr_data_new 4608 9.7 1.779 2.274 1.779 2.274 dbcsr_merge_all 275 8.9 0.478 0.520 2.047 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.031 2.031 rebuild_ks_matrix 3 7.3 0.000 0.000 1.998 1.998 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.997 1.998 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.955 1.955 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.233000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3744.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 8.869491E+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 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.088 0.114 109.168 109.169 qs_energies 1 2.0 0.000 0.000 107.565 107.568 ls_scf 1 3.0 0.000 0.000 104.596 104.599 dbcsr_multiply_generic 111 6.7 0.024 0.027 78.017 78.180 ls_scf_main 1 4.0 0.000 0.000 64.106 64.107 density_matrix_trs4 2 5.0 0.002 0.003 55.114 55.178 multiply_cannon 111 7.7 0.127 0.206 51.609 53.729 multiply_cannon_loop 111 8.7 0.098 0.099 48.646 49.264 ls_scf_init_scf 1 4.0 0.000 0.000 36.675 36.675 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.183 35.200 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.470 32.478 mp_waitall_1 4527 11.1 22.620 25.679 22.620 25.679 make_m2s 222 7.7 0.005 0.005 22.756 23.801 make_images 222 8.7 3.574 3.868 22.649 23.693 multiply_cannon_multrec 444 9.7 17.814 18.388 22.451 22.980 hybrid_alltoall_any 227 10.6 1.654 3.626 12.915 15.828 make_images_data 222 9.7 0.003 0.004 13.153 15.206 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.876 13.971 multiply_cannon_sync_h2d 444 9.7 8.787 8.848 8.787 8.848 arnoldi_extremal 4 6.8 0.000 0.000 7.643 7.652 arnoldi_normal_ev 4 7.8 0.003 0.009 7.643 7.652 build_subspace 16 8.4 0.026 0.035 7.079 7.094 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.686 5.825 dbcsr_matrix_vector_mult_local 304 10.0 5.195 5.495 5.198 5.498 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.090 5.185 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.910 5.170 dbcsr_mm_accdrv_process 1814 10.4 0.288 0.352 4.453 4.576 dbcsr_mm_accdrv_process_sort 1814 11.4 4.118 4.249 4.118 4.249 ls_scf_post 1 4.0 0.000 0.000 3.814 3.817 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.670 3.676 make_images_sizes 222 9.7 0.000 0.000 1.458 3.576 mp_alltoall_i44 222 10.7 1.458 3.576 1.458 3.576 ls_scf_store_result 1 5.0 0.000 0.000 3.526 3.564 mp_allgather_i34 111 8.7 1.061 3.390 1.061 3.390 calculate_norms 792 9.8 3.235 3.267 3.235 3.267 acc_transpose_blocks 444 9.7 0.003 0.003 2.812 3.186 dbcsr_finalize 304 7.8 0.082 0.089 3.080 3.182 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 2.729 3.103 jit_kernel_transpose 1 13.0 2.724 3.098 2.724 3.098 dbcsr_merge_all 275 8.9 0.886 0.918 2.858 2.939 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.939 2.939 dbcsr_complete_redistribute 5 7.6 1.427 1.466 2.740 2.856 matrix_ls_to_qs 2 6.0 0.000 0.000 2.407 2.530 dbcsr_sort_data 325 11.1 2.440 2.495 2.440 2.495 dbcsr_data_new 6591 9.6 1.918 2.423 1.918 2.423 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.384 2.386 dbcsr_new_transposed 4 7.5 0.242 0.254 2.320 2.337 rebuild_ks_matrix 3 7.3 0.000 0.000 2.318 2.320 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.318 2.320 dbcsr_frobenius_norm 74 6.6 2.055 2.132 2.198 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.148 2.227 dbcsr_add_anytype 103 7.2 0.858 0.890 2.147 2.226 dbcsr_data_release 12724 10.6 1.980 2.193 1.980 2.193 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.169000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7005.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2bd8311d34556f7246b1afef68aa6c3885c88b8a_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 588.861440E+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 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4806236. 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 0.067 0.173 277.634 277.650 qs_mol_dyn_low 1 2.0 0.003 0.023 276.104 276.176 qs_forces 5 3.8 0.005 0.026 275.972 275.984 qs_energies 5 4.8 0.005 0.061 272.126 272.175 scf_env_do_scf 5 5.8 0.005 0.109 253.217 253.220 scf_env_do_scf_inner_loop 105 6.6 0.006 0.104 214.568 214.664 qs_scf_new_mos 105 7.6 0.000 0.001 155.843 156.022 qs_scf_loop_do_ot 105 8.6 0.001 0.001 155.842 156.021 ot_scf_mini 105 9.6 0.003 0.004 145.378 145.518 dbcsr_multiply_generic 1445 12.2 0.128 0.135 144.304 144.858 velocity_verlet 4 3.0 0.004 0.021 134.221 134.222 multiply_cannon 1445 13.2 0.281 0.299 120.759 123.831 multiply_cannon_loop 1445 14.2 2.764 2.974 117.848 119.468 ot_mini 105 10.6 0.001 0.031 65.736 65.847 mp_waitall_1 488190 16.1 44.849 54.326 44.849 54.326 qs_ot_get_p 112 10.4 0.001 0.001 48.149 48.421 multiply_cannon_multrec 69360 15.2 29.662 34.956 40.177 46.226 qs_ot_get_derivative 55 11.6 0.001 0.001 43.706 43.850 multiply_cannon_metrocomm3 69360 15.2 0.207 0.220 28.236 38.966 init_scf_loop 7 6.6 0.001 0.038 38.573 38.590 rebuild_ks_matrix 110 8.4 0.000 0.000 36.589 36.783 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.012 36.589 36.783 qs_ot_p2m_diag 40 11.0 0.020 0.030 34.826 34.930 qs_ks_update_qs_env 112 7.6 0.001 0.001 33.500 33.673 multiply_cannon_sync_h2d 69360 15.2 29.055 33.631 29.055 33.631 prepare_preconditioner 7 7.6 0.000 0.000 32.126 32.163 make_preconditioner 7 8.6 0.001 0.024 32.126 32.163 cp_dbcsr_syevd 40 12.0 0.002 0.002 31.308 31.311 qs_rho_update_rho_low 110 7.6 0.001 0.001 30.049 30.507 calculate_rho_elec 110 8.6 0.030 0.032 30.049 30.507 cp_fm_syevd 40 13.0 0.000 0.000 25.143 25.315 density_rs2pw 110 9.6 0.006 0.007 23.366 23.707 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.290 23.520 apply_single 62 13.6 0.000 0.000 23.290 23.519 make_full_inverse_cholesky 7 9.6 0.000 0.000 23.337 23.414 ot_new_cg_direction 55 11.6 0.001 0.002 21.243 21.245 transfer_rs2pw 445 10.6 0.007 0.009 19.291 19.718 cp_fm_redistribute_end 40 14.0 9.851 19.587 9.862 19.596 cp_fm_syevd_base 40 14.0 9.707 19.429 9.707 19.429 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 16.622 16.752 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.950 16.105 init_scf_run 5 5.8 0.000 0.001 15.954 15.955 scf_env_initial_rho_setup 5 6.8 0.000 0.013 15.954 15.955 cp_fm_cholesky_invert 7 10.6 15.125 15.139 15.125 15.139 sum_up_and_integrate 60 10.3 0.001 0.002 15.072 15.092 integrate_v_rspace 60 11.3 0.002 0.024 15.055 15.075 mp_sum_l 4764 12.2 13.414 14.277 13.414 14.277 pw_transfer 1645 12.4 0.079 0.107 13.605 13.969 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 13.467 13.836 transfer_rs2pw_30 110 11.6 1.261 1.320 11.306 13.775 mp_sendrecv_dv 168740 12.6 13.134 13.338 13.134 13.338 calculate_dm_sparse 110 9.5 0.001 0.009 12.137 12.310 fft_wrap_pw1pw2_240 915 15.0 1.131 1.216 11.471 11.853 dbcsr_mm_accdrv_process 154766 15.8 5.892 6.389 10.384 11.615 qs_vxc_create 110 10.4 0.003 0.014 11.216 11.258 check_diag 80 13.5 8.597 8.898 10.948 11.111 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.986 11.056 potential_pw2rs 60 12.3 0.003 0.003 10.743 10.821 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.419 10.435 make_m2s 2890 13.2 0.077 0.083 9.755 10.431 make_images 2890 14.2 0.242 0.261 9.650 10.327 fft3d_pb 915 16.0 2.361 2.641 9.704 10.152 calculate_first_density_matrix 1 7.0 0.000 0.007 10.070 10.087 multiply_cannon_metrocomm1 69360 15.2 0.095 0.103 5.925 9.937 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.834 9.893 acc_transpose_blocks 69360 15.2 0.337 0.369 8.527 9.428 transfer_pw2rs 245 13.2 0.003 0.004 9.332 9.401 make_full_single_inverse 7 9.6 0.002 0.048 8.290 8.328 xc_rho_set_and_dset_create 110 12.4 0.079 0.172 7.809 8.068 xc_vxc_pw_create 60 11.3 0.041 0.090 7.591 7.632 cp_fm_cholesky_decompose 14 10.2 7.560 7.570 7.560 7.570 mp_alltoall_z22v 2340 17.7 6.850 7.364 6.850 7.364 xc_pw_derive 510 13.4 0.005 0.007 6.876 6.960 transfer_pw2rs_30 60 14.3 0.282 0.314 5.283 6.601 acc_transpose_blocks_kernels 69360 16.2 0.808 0.881 5.923 6.583 mp_alltoall_d11v 1300 13.8 5.677 6.472 5.677 6.472 jit_kernel_transpose 5 15.0 5.115 5.712 5.115 5.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=277.650000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 2bd8311d34556f7246b1afef68aa6c3885c88b8a Summary: empty Status: OK