=== 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: 7c12bb00fd46e0ed47181f56d61ed417c5f84a01 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (31.05.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/01 job id: 47133322 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/02 job id: 47133323 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/03 job id: 47133324 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/04 job id: 47133325 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/05 job id: 47133326 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/06 job id: 47133327 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/07 job id: 47133328 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/08 job id: 47133329 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/09 job id: 47133330 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/10 job id: 47133331 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/11 job id: 47133332 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/12 job id: 47133334 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/13 job id: 47133335 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/14 job id: 47133338 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/15 job id: 47133340 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/16 job id: 47133341 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/17 job id: 47133342 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/18 job id: 47133343 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/19 job id: 47133344 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/20 job id: 47133345 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/21 job id: 47133347 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/22 job id: 47133349 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/23 job id: 47133350 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/24 job id: 47133351 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/25 job id: 47133352 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/26 job id: 47133353 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/27 job id: 47133354 --- 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/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 0.037 133.309 133.310 farming_run 1 2.0 132.665 132.667 133.280 133.283 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.462026E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 114.826 114.827 qs_energies 1 2.0 0.000 0.000 114.636 114.639 mp2_main 1 3.0 0.000 0.000 112.564 112.567 mp2_gpw_main 1 4.0 0.019 0.025 111.574 111.577 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.639 92.997 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.998 55.356 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.175 41.446 46.544 get_2c_integrals 1 6.0 0.008 0.009 36.800 37.467 integrate_v_rspace 273 8.0 0.434 0.447 24.829 29.751 pw_transfer 6555 10.6 0.376 0.386 27.388 27.862 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.070 26.549 grid_integrate_task_list 273 9.0 20.633 26.057 20.633 26.057 fft_wrap_pw1pw2_100 2178 12.4 1.154 1.281 23.595 24.065 compute_2c_integrals 1 7.0 0.002 0.002 19.222 19.223 rpa_ri_compute_en 1 5.0 0.019 0.022 18.826 19.166 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.798 18.948 mp2_eri_2c_integrate_gpw 1 9.0 2.399 2.434 18.796 18.944 cp_fm_cholesky_decompose 12 8.2 17.505 18.140 17.505 18.140 cholesky_decomp 1 7.0 0.000 0.000 16.422 17.063 fft3d_s 5443 13.4 16.186 16.633 16.208 16.654 ao_to_mo_and_store_B_mult_1 272 7.0 10.725 15.312 10.725 15.312 calculate_wavefunction 272 8.0 5.404 5.553 12.541 13.139 rpa_num_int 1 6.0 0.000 0.000 10.595 10.604 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.574 10.584 calc_mat_Q 8 8.0 0.000 0.000 9.457 9.543 contract_S_to_Q 8 9.0 0.000 0.000 8.878 8.966 parallel_gemm_fm 14 9.1 0.000 0.000 8.455 8.551 parallel_gemm_fm_cosma 14 10.1 8.455 8.551 8.455 8.551 calc_potential_gpw 544 9.5 0.005 0.005 8.170 8.525 potential_pw2rs 545 10.0 0.107 0.109 7.720 8.436 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.155 8.403 create_integ_mat 1 6.0 0.013 0.028 7.779 7.789 collocate_single_gaussian 272 10.0 0.039 0.041 7.437 7.698 array2fm 1 7.0 0.000 0.000 6.742 7.193 pw_scatter_s 2720 13.7 4.418 4.621 4.418 4.621 pw_gather_s 2722 13.2 3.907 4.286 3.907 4.286 array2fm_buffer_send 1 8.0 2.978 3.169 2.978 3.169 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.573408, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2783.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 0.028 0.038 396.325 396.326 farming_run 1 2.0 395.454 395.459 396.284 396.287 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.231188E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 27612794. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 209.152 209.153 qs_energies 1 2.0 0.001 0.004 208.923 208.931 scf_env_do_scf 1 3.0 0.000 0.000 106.272 106.273 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.385 105.396 rebuild_ks_matrix 4 6.0 0.000 0.000 105.384 105.395 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.065 105.384 105.395 hfx_ks_matrix 4 8.0 0.001 0.001 104.997 105.002 integrate_four_center 4 9.0 0.143 0.460 104.996 105.001 mp2_main 1 3.0 0.001 0.023 102.329 102.336 mp2_gpw_main 1 4.0 0.035 0.067 101.379 101.390 integrate_four_center_main 4 10.0 0.103 0.569 96.685 98.801 integrate_four_center_bin 273 11.0 96.581 98.793 96.581 98.793 init_scf_loop 1 4.0 0.000 0.000 92.153 92.153 mp2_ri_gpw_compute_in 1 5.0 0.068 0.098 74.455 75.515 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.055 55.115 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.166 41.711 46.716 integrate_v_rspace 95 8.0 0.397 0.575 28.093 32.867 pw_transfer 2240 10.6 0.144 0.177 29.949 30.443 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.966 29.467 ao_to_mo_and_store_B_mult_1 91 7.0 10.663 29.018 10.663 29.018 mp2_ri_gpw_compute_en 1 5.0 0.056 0.074 26.751 28.427 grid_integrate_task_list 95 9.0 23.367 28.350 23.367 28.350 fft_wrap_pw1pw2_100 730 12.4 1.266 1.479 26.669 27.172 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.890 25.019 25.030 get_2c_integrals 1 6.0 0.001 0.005 20.302 20.334 compute_2c_integrals 1 7.0 0.003 0.003 19.274 19.281 compute_2c_integrals_loop_lm 1 8.0 0.005 0.029 18.859 19.151 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.851 18.854 19.150 fft3d_s 1823 13.4 18.445 18.735 18.458 18.748 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.118 14.118 calculate_wavefunction 91 8.0 2.009 2.076 9.739 9.997 potential_pw2rs 186 10.0 0.033 0.035 8.667 9.250 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.583 8.750 9.244 local_gemm 172 8.0 8.193 8.662 8.193 8.662 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.243 8.657 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.517 8.033 8.479 calc_potential_gpw 182 9.5 0.002 0.002 7.899 8.151 collocate_single_gaussian 91 10.0 0.018 0.047 7.883 8.119 mp_sync 37 10.5 2.976 6.981 2.976 6.981 mp_sendrecv_dm3 2068 8.0 6.070 6.513 6.070 6.513 mp2_ri_gpw_compute_en_ener 172 7.0 6.354 6.449 6.354 6.449 pw_gather_s 912 13.2 4.938 5.503 4.938 5.503 pw_scatter_s 910 13.7 3.923 4.463 3.923 4.463 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.371549, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1515.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 452.100096E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 588782. 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 0.014 0.031 54.555 54.557 qs_mol_dyn_low 1 2.0 0.004 0.013 54.309 54.316 qs_forces 11 3.9 0.005 0.010 53.979 53.981 qs_energies 11 4.9 0.001 0.003 52.428 52.458 scf_env_do_scf 11 5.9 0.000 0.001 46.390 46.391 scf_env_do_scf_inner_loop 108 6.5 0.007 0.044 44.174 44.174 qs_scf_new_mos 108 7.5 0.000 0.001 33.597 33.878 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.596 33.878 dbcsr_multiply_generic 2286 12.5 0.095 0.099 33.136 33.534 ot_scf_mini 108 9.5 0.002 0.002 31.882 32.100 multiply_cannon 2286 13.5 0.178 0.186 25.595 27.095 velocity_verlet 10 3.0 0.001 0.002 26.627 26.631 multiply_cannon_loop 2286 14.5 1.467 1.576 24.867 26.415 ot_mini 108 10.5 0.001 0.001 18.987 19.235 qs_ot_get_derivative 108 11.5 0.003 0.022 16.020 16.214 mp_waitall_1 245248 16.5 8.331 14.161 8.331 14.161 multiply_cannon_metrocomm3 54864 15.5 0.067 0.074 5.798 12.304 multiply_cannon_multrec 54864 15.5 4.247 6.518 7.482 10.862 qs_ot_get_p 119 10.4 0.001 0.001 8.178 8.473 rebuild_ks_matrix 119 8.3 0.000 0.000 8.157 8.297 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.021 8.156 8.297 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.169 7.299 mp_sum_l 7287 12.8 5.379 6.964 5.379 6.964 multiply_cannon_sync_h2d 54864 15.5 5.898 6.955 5.898 6.955 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.380 5.851 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.377 5.487 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.399 5.449 sum_up_and_integrate 119 10.3 0.012 0.017 4.729 4.740 integrate_v_rspace 119 11.3 0.002 0.004 4.717 4.730 init_scf_run 11 5.9 0.000 0.001 4.695 4.695 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.695 4.695 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.511 4.640 calculate_rho_elec 119 8.7 0.012 0.017 4.511 4.639 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.617 4.618 dbcsr_mm_accdrv_process 76910 16.1 1.136 1.815 3.157 4.438 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.384 4.385 cp_fm_redistribute_end 50 14.0 2.237 4.355 2.248 4.359 cp_fm_diag_elpa_base 50 14.0 2.105 4.237 2.109 4.242 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.931 3.131 apply_single 119 13.6 0.000 0.000 2.931 3.131 calculate_dm_sparse 119 9.5 0.000 0.001 2.978 3.103 rs_pw_transfer 974 11.9 0.011 0.012 2.926 3.064 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.749 2.831 ot_diis_step 108 11.5 0.006 0.021 2.728 2.728 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.510 2.611 jit_kernel_multiply 13 15.8 1.960 2.560 1.960 2.560 density_rs2pw 119 9.7 0.004 0.005 2.394 2.533 calculate_first_density_matrix 1 7.0 0.000 0.001 2.421 2.427 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.205 2.207 wfi_extrapolate 11 7.9 0.001 0.003 2.202 2.202 init_scf_loop 11 6.9 0.000 0.001 2.197 2.197 acc_transpose_blocks 54864 15.5 0.227 0.249 1.731 2.195 grid_integrate_task_list 119 12.3 2.020 2.161 2.020 2.161 potential_pw2rs 119 12.3 0.004 0.004 2.028 2.049 pw_transfer 1439 11.6 0.052 0.058 1.944 2.022 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.905 1.956 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.868 1.949 make_m2s 4572 13.5 0.053 0.056 1.851 1.909 mp_sum_d 4135 12.0 1.321 1.876 1.321 1.876 make_images 4572 14.5 0.133 0.139 1.768 1.827 mp_alltoall_d11v 2130 13.8 1.444 1.613 1.444 1.613 fft3d_ps 1201 14.6 0.376 0.485 1.512 1.581 fft_wrap_pw1pw2_140 487 13.2 0.184 0.201 1.450 1.533 mp_waitany 12084 13.8 1.305 1.500 1.305 1.500 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.442 1.483 grid_collocate_task_list 119 9.7 1.358 1.454 1.358 1.454 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.730 1.116 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.557000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 485.638144E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 830011. 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 0.015 0.029 40.097 40.098 qs_mol_dyn_low 1 2.0 0.003 0.004 39.894 39.902 qs_forces 11 3.9 0.002 0.003 39.812 39.812 qs_energies 11 4.9 0.001 0.001 38.091 38.094 scf_env_do_scf 11 5.9 0.000 0.001 32.715 32.716 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.153 30.153 dbcsr_multiply_generic 2286 12.5 0.102 0.106 21.757 22.123 qs_scf_new_mos 108 7.5 0.001 0.001 20.667 20.918 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.666 20.918 ot_scf_mini 108 9.5 0.002 0.003 19.746 19.916 velocity_verlet 10 3.0 0.001 0.002 18.821 18.823 multiply_cannon 2286 13.5 0.206 0.215 16.624 18.359 multiply_cannon_loop 2286 14.5 0.905 0.979 15.464 17.006 ot_mini 108 10.5 0.001 0.001 12.087 12.316 mp_waitall_1 200699 16.5 5.954 11.176 5.954 11.176 qs_ot_get_derivative 108 11.5 0.001 0.001 9.604 9.776 multiply_cannon_metrocomm3 27432 15.5 0.066 0.068 4.310 9.564 multiply_cannon_multrec 27432 15.5 1.994 4.530 5.941 8.786 rebuild_ks_matrix 119 8.3 0.000 0.000 7.363 7.502 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.363 7.501 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.495 6.623 dbcsr_mm_accdrv_process 47894 16.0 3.047 5.008 3.877 5.839 qs_ot_get_p 119 10.4 0.001 0.001 4.706 4.932 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.774 4.606 sum_up_and_integrate 119 10.3 0.024 0.027 4.342 4.347 integrate_v_rspace 119 11.3 0.002 0.003 4.317 4.325 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.068 4.136 apply_single 119 13.6 0.000 0.000 3.067 4.136 init_scf_run 11 5.9 0.000 0.001 4.064 4.064 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.064 4.064 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.009 4.047 calculate_rho_elec 119 8.7 0.021 0.024 4.008 4.047 mp_sum_l 7287 12.8 2.106 4.000 2.106 4.000 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.185 3.205 rs_pw_transfer 974 11.9 0.010 0.011 2.783 3.178 make_m2s 4572 13.5 0.052 0.054 2.571 2.812 multiply_cannon_sync_h2d 27432 15.5 2.167 2.770 2.167 2.770 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.741 2.742 make_images 4572 14.5 0.201 0.239 2.481 2.719 density_rs2pw 119 9.7 0.004 0.004 2.278 2.678 init_scf_loop 11 6.9 0.000 0.001 2.539 2.539 calculate_first_density_matrix 1 7.0 0.006 0.024 2.462 2.464 ot_diis_step 108 11.5 0.011 0.011 2.426 2.427 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.387 2.388 cp_fm_redistribute_end 50 14.0 1.208 2.356 1.212 2.359 cp_fm_diag_elpa_base 50 14.0 1.112 2.247 1.142 2.300 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.203 2.292 calculate_dm_sparse 119 9.5 0.000 0.001 2.117 2.195 pw_transfer 1439 11.6 0.066 0.070 2.078 2.115 potential_pw2rs 119 12.3 0.006 0.006 2.055 2.069 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.986 2.024 grid_integrate_task_list 119 12.3 1.837 1.964 1.837 1.964 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.930 1.932 jit_kernel_multiply 9 16.0 0.776 1.771 0.776 1.771 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.708 1.752 prepare_preconditioner 11 7.9 0.000 0.000 1.613 1.639 make_preconditioner 11 8.9 0.000 0.000 1.613 1.639 make_images_data 4572 15.5 0.044 0.050 1.178 1.606 fft3d_ps 1201 14.6 0.525 0.581 1.538 1.572 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.510 1.569 fft_wrap_pw1pw2_140 487 13.2 0.201 0.212 1.519 1.559 wfi_extrapolate 11 7.9 0.001 0.001 1.537 1.537 acc_transpose_blocks 27432 15.5 0.110 0.117 1.217 1.529 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.028 1.506 grid_collocate_task_list 119 9.7 1.273 1.423 1.273 1.423 mp_allgather_i34 2286 14.5 0.602 1.362 0.602 1.362 mp_alltoall_d11v 2130 13.8 1.240 1.360 1.240 1.360 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.313 1.326 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.221 1.262 mp_sum_d 4135 12.0 0.586 1.028 0.586 1.028 qs_energies_init_hamiltonians 11 5.9 0.031 0.039 1.022 1.023 mp_waitany 5720 13.7 0.526 0.956 0.526 0.956 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.926 0.939 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.145 0.547 0.934 acc_transpose_blocks_kernels 27432 16.5 0.183 0.272 0.666 0.885 mp_alltoall_z22v 1201 16.6 0.757 0.859 0.757 0.859 make_images_sizes 4572 15.5 0.005 0.005 0.575 0.835 rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.606 0.779 0.834 mp_alltoall_i44 4572 16.5 0.570 0.831 0.570 0.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.098000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.909091, yerr=1.443137 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 520.060928E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1403393. 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 0.030 0.047 32.655 32.657 qs_mol_dyn_low 1 2.0 0.003 0.003 32.383 32.390 qs_forces 11 3.9 0.004 0.008 32.323 32.324 qs_energies 11 4.9 0.001 0.003 30.724 30.726 scf_env_do_scf 11 5.9 0.001 0.001 25.956 25.957 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.339 23.340 dbcsr_multiply_generic 2286 12.5 0.097 0.098 16.418 16.494 velocity_verlet 10 3.0 0.001 0.002 15.528 15.529 qs_scf_new_mos 108 7.5 0.001 0.001 14.932 14.947 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.931 14.946 ot_scf_mini 108 9.5 0.002 0.003 14.213 14.227 multiply_cannon 2286 13.5 0.195 0.201 13.144 13.902 multiply_cannon_loop 2286 14.5 0.636 0.667 12.349 13.132 ot_mini 108 10.5 0.001 0.001 8.717 8.734 qs_ot_get_derivative 108 11.5 0.001 0.001 7.224 7.238 multiply_cannon_multrec 18288 15.5 1.957 2.909 6.816 7.166 rebuild_ks_matrix 119 8.3 0.000 0.000 6.487 6.503 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.487 6.502 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.715 5.730 dbcsr_mm_accdrv_process 38222 16.0 4.038 5.407 4.775 5.476 sum_up_and_integrate 119 10.3 0.030 0.031 4.049 4.054 integrate_v_rspace 119 11.3 0.003 0.004 4.019 4.026 mp_waitall_1 158411 16.6 2.692 3.863 2.692 3.863 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.627 3.636 calculate_rho_elec 119 8.7 0.031 0.032 3.627 3.635 init_scf_run 11 5.9 0.000 0.001 3.592 3.592 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.592 3.592 qs_ot_get_p 119 10.4 0.001 0.001 3.321 3.349 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.691 3.314 rs_pw_transfer 974 11.9 0.009 0.010 2.434 2.665 init_scf_loop 11 6.9 0.001 0.005 2.599 2.601 multiply_cannon_metrocomm3 18288 15.5 0.043 0.044 1.382 2.413 density_rs2pw 119 9.7 0.004 0.004 2.107 2.357 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.029 2.342 apply_single 119 13.6 0.000 0.000 2.029 2.341 calculate_first_density_matrix 1 7.0 0.000 0.001 2.323 2.324 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.240 2.245 make_m2s 4572 13.5 0.044 0.045 1.830 1.983 pw_transfer 1439 11.6 0.065 0.069 1.972 1.982 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.978 1.979 jit_kernel_multiply 10 16.3 0.684 1.932 0.684 1.932 calculate_dm_sparse 119 9.5 0.000 0.000 1.900 1.914 make_images 4572 14.5 0.191 0.203 1.743 1.894 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.879 1.891 grid_integrate_task_list 119 12.3 1.806 1.886 1.806 1.886 potential_pw2rs 119 12.3 0.007 0.008 1.795 1.802 prepare_preconditioner 11 7.9 0.000 0.000 1.780 1.782 make_preconditioner 11 8.9 0.000 0.001 1.780 1.782 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.727 1.737 cp_fm_diag_elpa_base 50 14.0 1.704 1.714 1.725 1.736 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.624 1.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.675 1.676 multiply_cannon_sync_h2d 18288 15.5 1.398 1.618 1.398 1.618 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.569 1.576 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.532 1.537 fft_wrap_pw1pw2_140 487 13.2 0.252 0.258 1.493 1.507 ot_diis_step 108 11.5 0.011 0.011 1.471 1.471 mp_sum_l 7287 12.8 1.064 1.432 1.064 1.432 grid_collocate_task_list 119 9.7 1.244 1.395 1.244 1.395 fft3d_ps 1201 14.6 0.532 0.550 1.367 1.377 acc_transpose_blocks 18288 15.5 0.077 0.079 1.260 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.278 wfi_extrapolate 11 7.9 0.001 0.001 1.210 1.210 make_images_data 4572 15.5 0.044 0.048 0.822 1.005 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.951 0.953 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.705 0.914 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.878 0.897 mp_alltoall_d11v 2130 13.8 0.693 0.879 0.693 0.879 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.844 0.845 acc_transpose_blocks_kernels 18288 16.5 0.211 0.225 0.805 0.828 mp_waitany 9880 13.7 0.530 0.788 0.530 0.788 cp_fm_cholesky_invert 11 10.9 0.761 0.765 0.761 0.765 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.523 0.758 mp_alltoall_z22v 1201 16.6 0.685 0.756 0.685 0.756 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.726 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.657000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.727273, yerr=1.420045 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 559.575040E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 35.813 35.816 qs_mol_dyn_low 1 2.0 0.003 0.004 35.505 35.514 qs_forces 11 3.9 0.004 0.017 35.386 35.387 qs_energies 11 4.9 0.002 0.008 33.612 33.617 scf_env_do_scf 11 5.9 0.001 0.001 28.454 28.456 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.976 24.977 dbcsr_multiply_generic 2286 12.5 0.103 0.119 18.247 18.369 velocity_verlet 10 3.0 0.001 0.003 18.053 18.057 qs_scf_new_mos 108 7.5 0.001 0.001 16.378 16.435 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.377 16.434 ot_scf_mini 108 9.5 0.003 0.004 15.441 15.495 multiply_cannon 2286 13.5 0.222 0.262 14.545 14.985 multiply_cannon_loop 2286 14.5 0.947 0.974 13.573 13.963 ot_mini 108 10.5 0.001 0.001 9.342 9.406 multiply_cannon_multrec 27432 15.5 2.369 3.057 8.641 9.043 qs_ot_get_derivative 108 11.5 0.001 0.001 7.528 7.583 dbcsr_mm_accdrv_process 47916 15.9 5.367 7.334 6.184 7.391 rebuild_ks_matrix 119 8.3 0.000 0.000 6.727 6.777 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.023 6.727 6.777 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.952 5.996 sum_up_and_integrate 119 10.3 0.035 0.037 3.909 3.917 integrate_v_rspace 119 11.3 0.003 0.003 3.874 3.882 init_scf_run 11 5.9 0.000 0.001 3.780 3.781 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.780 3.780 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.619 3.651 calculate_rho_elec 119 8.7 0.040 0.046 3.619 3.650 qs_ot_get_p 119 10.4 0.001 0.001 3.468 3.539 init_scf_loop 11 6.9 0.001 0.004 3.457 3.458 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.719 3.180 prepare_preconditioner 11 7.9 0.000 0.000 2.576 2.583 make_preconditioner 11 8.9 0.000 0.001 2.576 2.583 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.104 2.574 apply_single 119 13.6 0.000 0.000 2.104 2.574 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.184 2.506 mp_waitall_1 137007 16.6 1.863 2.492 1.863 2.492 calculate_first_density_matrix 1 7.0 0.001 0.002 2.374 2.376 make_m2s 4572 13.5 0.054 0.055 2.215 2.350 rs_pw_transfer 974 11.9 0.009 0.010 2.120 2.322 make_images 4572 14.5 0.271 0.331 2.107 2.241 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.189 2.198 density_rs2pw 119 9.7 0.004 0.004 1.999 2.183 calculate_dm_sparse 119 9.5 0.000 0.000 2.084 2.131 pw_transfer 1439 11.6 0.065 0.070 2.067 2.102 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.974 2.014 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.945 1.973 grid_integrate_task_list 119 12.3 1.818 1.921 1.818 1.921 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.867 1.868 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.864 1.865 jit_kernel_multiply 10 15.8 0.754 1.864 0.754 1.864 ot_diis_step 108 11.5 0.012 0.012 1.773 1.774 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.642 1.662 fft_wrap_pw1pw2_140 487 13.2 0.288 0.300 1.616 1.655 potential_pw2rs 119 12.3 0.009 0.009 1.639 1.643 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.611 1.620 cp_fm_diag_elpa_base 50 14.0 1.575 1.592 1.608 1.617 mp_sum_l 7287 12.8 1.066 1.551 1.066 1.551 acc_transpose_blocks 27432 15.5 0.112 0.113 1.508 1.534 fft3d_ps 1201 14.6 0.557 0.606 1.412 1.440 grid_collocate_task_list 119 9.7 1.249 1.367 1.249 1.367 wfi_extrapolate 11 7.9 0.001 0.001 1.344 1.344 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.742 1.304 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.265 1.274 cp_fm_upper_to_full 72 14.2 0.815 1.158 0.815 1.158 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.110 1.129 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.120 1.121 dbcsr_complete_redistribute 329 12.2 0.137 0.171 0.797 1.067 multiply_cannon_sync_h2d 27432 15.5 0.990 1.030 0.990 1.030 make_images_data 4572 15.5 0.044 0.047 0.876 1.018 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.750 0.965 mp_alltoall_d11v 2130 13.8 0.768 0.945 0.768 0.945 acc_transpose_blocks_kernels 27432 16.5 0.271 0.279 0.859 0.880 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.867 0.871 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.592 0.855 cp_fm_cholesky_invert 11 10.9 0.768 0.771 0.768 0.771 mp_alltoall_z22v 1201 16.6 0.738 0.767 0.738 0.767 mp_alltoall_i22 627 13.8 0.444 0.731 0.444 0.731 multiply_cannon_metrocomm1 27432 15.5 0.034 0.034 0.215 0.722 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.816000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.272727, yerr=3.413633 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 606.769152E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.029 28.943 28.944 qs_mol_dyn_low 1 2.0 0.005 0.040 28.708 28.725 qs_forces 11 3.9 0.042 0.048 28.641 28.644 qs_energies 11 4.9 0.001 0.001 26.858 26.869 scf_env_do_scf 11 5.9 0.000 0.001 22.102 22.102 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.493 19.494 velocity_verlet 10 3.0 0.001 0.001 14.976 14.979 dbcsr_multiply_generic 2286 12.5 0.095 0.101 12.327 12.420 qs_scf_new_mos 108 7.5 0.001 0.001 11.252 11.277 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.251 11.277 ot_scf_mini 108 9.5 0.002 0.002 10.567 10.594 multiply_cannon 2286 13.5 0.231 0.238 9.646 10.095 multiply_cannon_loop 2286 14.5 0.333 0.357 8.730 8.964 rebuild_ks_matrix 119 8.3 0.000 0.000 6.126 6.149 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.125 6.149 multiply_cannon_multrec 9144 15.5 1.609 1.863 5.808 6.035 ot_mini 108 10.5 0.001 0.001 5.838 5.870 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.443 5.465 qs_ot_get_derivative 108 11.5 0.001 0.001 4.497 4.524 dbcsr_mm_accdrv_process 12550 15.8 2.930 3.540 4.100 4.168 sum_up_and_integrate 119 10.3 0.037 0.041 3.776 3.781 integrate_v_rspace 119 11.3 0.003 0.003 3.739 3.744 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.689 3.697 calculate_rho_elec 119 8.7 0.060 0.061 3.688 3.696 init_scf_run 11 5.9 0.000 0.001 3.298 3.299 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.298 3.299 qs_ot_get_p 119 10.4 0.001 0.001 2.919 2.962 init_scf_loop 11 6.9 0.000 0.000 2.585 2.586 pw_transfer 1439 11.6 0.066 0.069 2.132 2.141 calculate_first_density_matrix 1 7.0 0.000 0.000 2.112 2.113 density_rs2pw 119 9.7 0.004 0.004 1.956 2.104 mp_waitall_1 115863 16.7 1.581 2.097 1.581 2.097 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.038 2.048 make_m2s 4572 13.5 0.034 0.035 1.833 1.979 rs_pw_transfer 974 11.9 0.008 0.008 1.812 1.943 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.935 1.938 grid_integrate_task_list 119 12.3 1.852 1.930 1.852 1.930 make_images 4572 14.5 0.268 0.302 1.741 1.887 prepare_preconditioner 11 7.9 0.000 0.000 1.823 1.826 make_preconditioner 11 8.9 0.000 0.000 1.823 1.826 jit_kernel_multiply 10 15.7 1.131 1.795 1.131 1.795 calculate_dm_sparse 119 9.5 0.000 0.000 1.720 1.738 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.737 1.738 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.704 1.731 fft_wrap_pw1pw2_140 487 13.2 0.365 0.373 1.662 1.673 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.636 1.649 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.569 1.570 potential_pw2rs 119 12.3 0.010 0.010 1.482 1.486 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.421 1.429 cp_fm_diag_elpa_base 50 14.0 1.393 1.411 1.419 1.427 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.405 1.415 grid_collocate_task_list 119 9.7 1.298 1.414 1.298 1.414 fft3d_ps 1201 14.6 0.563 0.577 1.371 1.381 ot_diis_step 108 11.5 0.013 0.013 1.323 1.323 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.241 1.251 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.187 1.208 apply_single 119 13.6 0.000 0.000 1.186 1.208 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.170 1.183 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.130 1.135 wfi_extrapolate 11 7.9 0.001 0.001 1.131 1.131 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.843 1.058 make_images_data 4572 15.5 0.038 0.042 0.860 1.033 mp_alltoall_d11v 2130 13.8 0.869 0.992 0.869 0.992 cp_fm_cholesky_invert 11 10.9 0.927 0.929 0.927 0.929 acc_transpose_blocks 9144 15.5 0.039 0.039 0.903 0.925 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.917 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.808 multiply_cannon_sync_h2d 9144 15.5 0.700 0.774 0.700 0.774 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.738 0.747 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.696 0.744 mp_alltoall_z22v 1201 16.6 0.682 0.707 0.682 0.707 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.655 0.672 mp_allgather_i34 2286 14.5 0.246 0.670 0.246 0.670 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.343 0.613 mp_waitany 5200 13.7 0.473 0.583 0.473 0.583 qs_create_task_list 11 7.9 0.012 0.014 0.554 0.580 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.944000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=571.727273, yerr=5.971004 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 751.878144E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.037 42.176 42.177 qs_mol_dyn_low 1 2.0 0.003 0.003 41.973 41.980 qs_forces 11 3.9 0.002 0.002 41.912 41.912 qs_energies 11 4.9 0.001 0.001 39.903 39.906 scf_env_do_scf 11 5.9 0.001 0.001 34.131 34.132 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.127 26.128 velocity_verlet 10 3.0 0.001 0.001 23.891 23.897 dbcsr_multiply_generic 2286 12.5 0.102 0.107 17.786 17.997 qs_scf_new_mos 108 7.5 0.001 0.001 16.221 16.320 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.220 16.320 ot_scf_mini 108 9.5 0.002 0.002 15.111 15.218 multiply_cannon 2286 13.5 0.306 0.315 13.743 14.652 multiply_cannon_loop 2286 14.5 0.351 0.378 12.469 13.398 ot_mini 108 10.5 0.001 0.001 8.913 9.036 multiply_cannon_multrec 9144 15.5 3.390 4.703 8.576 8.659 init_scf_loop 11 6.9 0.000 0.000 7.978 7.979 rebuild_ks_matrix 119 8.3 0.000 0.000 7.401 7.549 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.400 7.548 prepare_preconditioner 11 7.9 0.000 0.000 6.972 6.985 make_preconditioner 11 8.9 0.000 0.000 6.972 6.985 qs_ot_get_derivative 108 11.5 0.001 0.001 6.862 6.965 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.513 6.855 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.683 6.815 dbcsr_mm_accdrv_process 12550 15.8 4.242 5.646 5.066 6.373 cp_fm_upper_to_full 72 14.2 3.208 4.605 3.208 4.605 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.382 4.443 calculate_rho_elec 119 8.7 0.118 0.121 4.381 4.443 sum_up_and_integrate 119 10.3 0.064 0.066 4.062 4.068 integrate_v_rspace 119 11.3 0.003 0.003 3.997 4.004 init_scf_run 11 5.9 0.000 0.001 3.731 3.731 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.731 3.731 qs_ot_get_p 119 10.4 0.001 0.001 3.387 3.556 mp_waitall_1 94719 16.7 2.500 3.489 2.500 3.489 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.499 2.920 dbcsr_complete_redistribute 329 12.2 0.285 0.290 2.000 2.827 pw_transfer 1439 11.6 0.069 0.069 2.720 2.726 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.621 2.626 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.681 2.504 make_m2s 4572 13.5 0.037 0.038 2.309 2.481 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.201 2.474 apply_single 119 13.6 0.000 0.000 2.200 2.474 make_images 4572 14.5 0.353 0.384 2.187 2.359 calculate_dm_sparse 119 9.5 0.000 0.000 2.280 2.340 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.435 2.327 mp_alltoall_i22 627 13.8 1.431 2.293 1.431 2.293 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.454 2.269 calculate_first_density_matrix 1 7.0 0.000 0.000 2.194 2.260 density_rs2pw 119 9.7 0.004 0.004 2.210 2.221 fft_wrap_pw1pw2_140 487 13.2 0.616 0.622 2.206 2.212 grid_integrate_task_list 119 12.3 2.064 2.077 2.064 2.077 ot_diis_step 108 11.5 0.014 0.015 2.023 2.023 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.999 2.000 mp_sum_l 7287 12.8 1.178 1.922 1.178 1.922 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.789 1.790 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.735 1.788 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.722 1.723 fft3d_ps 1201 14.6 0.598 0.609 1.639 1.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.540 1.584 rs_pw_transfer 974 11.9 0.009 0.009 1.508 1.529 grid_collocate_task_list 119 9.7 1.512 1.517 1.512 1.517 cp_fm_cholesky_invert 11 10.9 1.506 1.509 1.506 1.509 potential_pw2rs 119 12.3 0.014 0.014 1.440 1.442 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.426 1.426 cp_fm_diag_elpa_base 50 14.0 1.277 1.331 1.424 1.424 wfi_extrapolate 11 7.9 0.001 0.001 1.405 1.405 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.319 1.380 hybrid_alltoall_any 4725 16.4 0.088 0.151 1.118 1.315 make_images_data 4572 15.5 0.042 0.044 1.078 1.291 mp_alltoall_d11v 2130 13.8 1.152 1.214 1.152 1.214 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.178 1.200 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.103 1.117 multiply_cannon_sync_h2d 9144 15.5 1.038 1.044 1.038 1.044 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.990 1.029 jit_kernel_multiply 6 15.5 0.797 1.023 0.797 1.023 qs_create_task_list 11 7.9 0.003 0.021 0.951 0.963 generate_qs_task_list 11 8.9 0.367 0.386 0.947 0.962 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.931 0.946 mp_alltoall_z22v 1201 16.6 0.905 0.922 0.905 0.922 acc_transpose_blocks 9144 15.5 0.039 0.040 0.907 0.912 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.177000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=705.636364, yerr=14.630434 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.273152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1354250. 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 0.012 0.028 88.440 88.441 qs_mol_dyn_low 1 2.0 0.003 0.003 88.162 88.171 qs_forces 11 3.9 0.003 0.003 87.899 87.899 qs_energies 11 4.9 0.001 0.001 84.862 84.873 scf_env_do_scf 11 5.9 0.000 0.001 75.394 75.396 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 68.792 68.792 dbcsr_multiply_generic 2055 12.4 0.110 0.113 51.774 51.990 qs_scf_new_mos 99 7.5 0.000 0.001 49.404 49.497 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.403 49.496 ot_scf_mini 99 9.5 0.002 0.002 46.935 47.014 velocity_verlet 10 3.0 0.001 0.002 46.174 46.177 multiply_cannon 2055 13.4 0.177 0.182 42.395 43.217 multiply_cannon_loop 2055 14.4 1.521 1.560 41.171 42.024 ot_mini 99 10.5 0.001 0.001 27.017 27.131 qs_ot_get_derivative 99 11.5 0.001 0.001 20.220 20.337 multiply_cannon_multrec 49320 15.4 12.352 13.130 17.330 17.994 rebuild_ks_matrix 110 8.3 0.000 0.001 15.715 15.814 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 15.714 15.814 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.759 13.849 mp_waitall_1 220248 16.4 11.467 12.549 11.467 12.549 qs_ot_get_p 110 10.4 0.001 0.001 11.283 11.405 multiply_cannon_sync_h2d 49320 15.4 10.197 10.729 10.197 10.729 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.458 8.023 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.871 8.021 calculate_rho_elec 110 8.6 0.021 0.026 7.871 8.020 sum_up_and_integrate 110 10.3 0.036 0.042 7.995 8.009 integrate_v_rspace 110 11.3 0.003 0.003 7.959 7.981 qs_ot_p2m_diag 48 11.0 0.012 0.018 7.851 7.885 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.267 7.785 apply_single 110 13.6 0.000 0.001 7.266 7.785 multiply_cannon_metrocomm3 49320 15.4 0.077 0.081 6.261 7.420 init_scf_run 11 5.9 0.000 0.001 7.270 7.271 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.270 7.271 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.919 6.920 ot_diis_step 99 11.5 0.006 0.006 6.612 6.612 init_scf_loop 11 6.9 0.000 0.001 6.568 6.568 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.213 6.237 cp_fm_diag_elpa_base 48 14.0 6.188 6.211 6.211 6.235 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.797 5.845 rs_pw_transfer 902 11.9 0.011 0.013 4.818 5.409 dbcsr_mm_accdrv_process 87628 16.1 1.962 2.038 4.854 5.110 density_rs2pw 110 9.6 0.004 0.005 4.542 5.051 mp_sum_l 6594 12.7 4.225 5.040 4.225 5.040 make_m2s 4110 13.4 0.061 0.066 4.698 4.820 make_images 4110 14.4 0.178 0.192 4.599 4.724 wfi_extrapolate 11 7.9 0.001 0.001 4.419 4.419 pw_transfer 1331 11.6 0.055 0.067 4.178 4.316 prepare_preconditioner 11 7.9 0.000 0.000 4.278 4.299 make_preconditioner 11 8.9 0.000 0.000 4.277 4.299 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.089 4.230 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.021 4.075 calculate_dm_sparse 110 9.5 0.001 0.001 3.952 4.057 multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.618 3.959 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.609 3.614 potential_pw2rs 110 12.3 0.006 0.007 3.432 3.503 fft_wrap_pw1pw2_140 451 13.1 0.449 0.499 3.302 3.446 grid_integrate_task_list 110 12.3 3.236 3.434 3.236 3.434 fft3d_ps 1111 14.6 0.795 0.891 3.287 3.420 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.302 3.376 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.234 3.295 mp_alltoall_d11v 2046 13.8 2.359 2.878 2.359 2.878 calculate_first_density_matrix 1 7.0 0.000 0.001 2.732 2.740 jit_kernel_multiply 13 15.9 2.612 2.650 2.612 2.650 mp_waitany 14300 13.8 1.918 2.491 1.918 2.491 cp_fm_cholesky_invert 11 10.9 2.393 2.398 2.393 2.398 grid_collocate_task_list 110 9.6 2.159 2.372 2.159 2.372 mp_alltoall_z22v 1111 16.6 2.092 2.306 2.092 2.306 make_images_data 4110 15.4 0.042 0.045 2.018 2.239 acc_transpose_blocks 49320 15.4 0.212 0.222 2.114 2.193 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.088 2.103 hybrid_alltoall_any 4261 16.3 0.082 0.477 1.716 2.064 mp_sum_d 3889 11.9 1.335 1.813 1.335 1.813 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.780 1.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=88.441000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=2.479669 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.324864E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2433401. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.030 76.417 76.418 qs_mol_dyn_low 1 2.0 0.003 0.003 76.117 76.127 qs_forces 11 3.9 0.005 0.014 76.006 76.007 qs_energies 11 4.9 0.001 0.002 72.517 72.527 scf_env_do_scf 11 5.9 0.000 0.001 63.559 63.562 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 54.480 54.483 dbcsr_multiply_generic 2055 12.4 0.120 0.124 39.781 40.259 velocity_verlet 10 3.0 0.001 0.001 40.192 40.194 qs_scf_new_mos 99 7.5 0.001 0.001 36.708 36.823 qs_scf_loop_do_ot 99 8.5 0.001 0.001 36.707 36.822 ot_scf_mini 99 9.5 0.003 0.003 34.915 35.021 multiply_cannon 2055 13.4 0.221 0.245 31.710 33.382 multiply_cannon_loop 2055 14.4 0.924 0.945 30.126 31.831 ot_mini 99 10.5 0.001 0.001 19.873 19.994 multiply_cannon_multrec 24660 15.4 7.491 9.458 13.725 15.530 rebuild_ks_matrix 110 8.3 0.000 0.001 14.572 14.751 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 14.571 14.751 qs_ot_get_derivative 99 11.5 0.001 0.001 13.865 13.976 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.802 12.957 mp_waitall_1 176588 16.5 8.910 12.902 8.910 12.902 multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 5.681 9.901 init_scf_loop 11 6.9 0.000 0.000 9.036 9.039 qs_ot_get_p 110 10.4 0.001 0.001 8.079 8.215 multiply_cannon_sync_h2d 24660 15.4 6.932 8.020 6.932 8.020 sum_up_and_integrate 110 10.3 0.053 0.060 7.301 7.313 integrate_v_rspace 110 11.3 0.003 0.003 7.248 7.262 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.614 7.211 apply_single 110 13.6 0.000 0.001 6.614 7.211 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.021 7.049 calculate_rho_elec 110 8.6 0.040 0.048 7.020 7.048 prepare_preconditioner 11 7.9 0.000 0.000 6.880 6.910 make_preconditioner 11 8.9 0.000 0.000 6.880 6.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.444 6.634 init_scf_run 11 5.9 0.000 0.001 6.515 6.516 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.515 6.516 dbcsr_mm_accdrv_process 52282 16.1 4.526 5.387 6.076 6.411 ot_diis_step 99 11.5 0.010 0.011 5.903 5.904 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.081 5.813 qs_ot_p2m_diag 48 11.0 0.028 0.044 5.776 5.807 make_m2s 4110 13.4 0.057 0.059 4.933 5.401 make_images 4110 14.4 0.401 0.448 4.820 5.284 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.266 5.269 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.519 4.532 cp_fm_diag_elpa_base 48 14.0 4.461 4.491 4.516 4.529 density_rs2pw 110 9.6 0.004 0.005 4.008 4.523 rs_pw_transfer 902 11.9 0.012 0.013 3.818 4.427 pw_transfer 1331 11.6 0.067 0.073 4.159 4.323 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.051 4.219 wfi_extrapolate 11 7.9 0.001 0.001 3.849 3.849 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.773 3.838 cp_fm_cholesky_invert 11 10.9 3.418 3.433 3.418 3.433 grid_integrate_task_list 110 12.3 3.144 3.389 3.144 3.389 fft_wrap_pw1pw2_140 451 13.1 0.517 0.533 3.212 3.379 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.311 3.314 make_images_data 4110 15.4 0.046 0.050 2.716 3.241 fft3d_ps 1111 14.6 1.112 1.339 3.028 3.207 calculate_dm_sparse 110 9.5 0.001 0.001 3.159 3.191 mp_sum_l 6594 12.7 2.509 3.178 2.509 3.178 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.420 3.166 potential_pw2rs 110 12.3 0.008 0.009 3.025 3.056 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.921 2.953 calculate_first_density_matrix 1 7.0 0.000 0.001 2.551 2.554 grid_collocate_task_list 110 9.6 2.098 2.536 2.098 2.536 mp_alltoall_d11v 2046 13.8 2.114 2.491 2.114 2.491 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.203 2.259 jit_kernel_multiply 11 16.2 1.190 2.124 1.190 2.124 mp_allgather_i34 2055 14.4 0.911 2.065 0.911 2.065 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.929 1.951 mp_waitany 10164 13.8 1.333 1.946 1.333 1.946 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.886 1.887 multiply_cannon_metrocomm4 22605 15.4 0.077 0.080 0.794 1.876 cp_fm_cholesky_decompose 22 10.9 1.727 1.734 1.727 1.734 mp_alltoall_z22v 1111 16.6 1.621 1.728 1.621 1.728 mp_irecv_dv 57340 16.2 0.667 1.660 0.667 1.660 dbcsr_complete_redistribute 325 12.2 0.226 0.286 1.347 1.647 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.612 1.635 acc_transpose_blocks 24660 15.4 0.113 0.117 1.560 1.583 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.215 0.999 1.555 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.418000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.545455, yerr=7.750233 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 662.945792E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.048 68.052 68.053 qs_mol_dyn_low 1 2.0 0.003 0.006 67.603 67.613 qs_forces 11 3.9 0.008 0.015 67.515 67.515 qs_energies 11 4.9 0.002 0.007 64.171 64.178 scf_env_do_scf 11 5.9 0.000 0.001 55.306 55.306 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 45.106 45.107 velocity_verlet 10 3.0 0.001 0.001 36.983 36.985 dbcsr_multiply_generic 2055 12.4 0.111 0.117 31.180 32.012 qs_scf_new_mos 99 7.5 0.001 0.001 28.636 28.746 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.636 28.745 ot_scf_mini 99 9.5 0.002 0.003 27.272 27.390 multiply_cannon 2055 13.4 0.213 0.225 23.431 25.527 multiply_cannon_loop 2055 14.4 0.618 0.632 21.873 23.984 ot_mini 99 10.5 0.001 0.001 15.231 15.368 rebuild_ks_matrix 110 8.3 0.000 0.000 13.238 13.531 qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.042 13.237 13.530 mp_waitall_1 139946 16.5 8.170 12.757 8.170 12.757 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.654 11.926 multiply_cannon_multrec 16440 15.4 3.849 4.954 9.998 11.044 qs_ot_get_derivative 99 11.5 0.001 0.001 10.576 10.692 init_scf_loop 11 6.9 0.001 0.003 10.151 10.152 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.700 9.101 prepare_preconditioner 11 7.9 0.000 0.002 8.234 8.256 make_preconditioner 11 8.9 0.000 0.002 8.234 8.256 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.499 7.895 sum_up_and_integrate 110 10.3 0.060 0.062 7.189 7.203 integrate_v_rspace 110 11.3 0.003 0.003 7.129 7.142 qs_ot_get_p 110 10.4 0.001 0.001 6.845 7.017 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.794 6.817 calculate_rho_elec 110 8.6 0.059 0.059 6.794 6.817 init_scf_run 11 5.9 0.000 0.001 6.300 6.301 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.300 6.300 dbcsr_mm_accdrv_process 34862 16.1 4.937 5.691 6.006 6.218 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.019 5.434 apply_single 110 13.6 0.000 0.000 5.019 5.434 make_m2s 4110 13.4 0.049 0.051 4.821 5.244 make_images 4110 14.4 0.393 0.513 4.702 5.129 density_rs2pw 110 9.6 0.004 0.005 3.744 4.970 qs_ot_p2m_diag 48 11.0 0.046 0.077 4.818 4.831 rs_pw_transfer 902 11.9 0.010 0.011 3.591 4.814 ot_diis_step 99 11.5 0.011 0.011 4.564 4.564 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.387 4.393 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.630 4.267 multiply_cannon_sync_h2d 16440 15.4 3.675 4.264 3.675 4.264 pw_transfer 1331 11.6 0.066 0.075 4.032 4.049 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.925 3.942 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.655 3.672 cp_fm_diag_elpa_base 48 14.0 3.578 3.615 3.653 3.670 cp_fm_cholesky_invert 11 10.9 3.509 3.520 3.509 3.520 grid_integrate_task_list 110 12.3 3.180 3.413 3.180 3.413 make_images_data 4110 15.4 0.042 0.046 2.746 3.354 wfi_extrapolate 11 7.9 0.001 0.001 3.339 3.339 fft_wrap_pw1pw2_140 451 13.1 0.633 0.642 3.245 3.266 hybrid_alltoall_any 4261 16.3 0.106 0.372 2.364 3.225 mp_sum_l 6594 12.7 2.316 3.166 2.316 3.166 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.155 3.156 calculate_dm_sparse 110 9.5 0.001 0.001 2.846 2.878 calculate_first_density_matrix 1 7.0 0.001 0.006 2.851 2.852 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.729 2.844 potential_pw2rs 110 12.3 0.011 0.011 2.821 2.843 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.755 2.829 fft3d_ps 1111 14.6 1.091 1.104 2.751 2.771 mp_waitany 17072 13.8 1.412 2.718 1.412 2.718 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.881 2.569 grid_collocate_task_list 110 9.6 2.124 2.524 2.124 2.524 mp_alltoall_d11v 2046 13.8 2.150 2.481 2.150 2.481 mp_irecv_dv 48980 15.7 0.812 2.444 0.812 2.444 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.177 1.021 2.258 dbcsr_complete_redistribute 325 12.2 0.314 0.361 1.663 2.149 cp_fm_cholesky_decompose 22 10.9 2.092 2.116 2.092 2.116 mp_allgather_i34 2055 14.4 0.878 2.092 0.878 2.092 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.057 2.063 cp_fm_upper_to_full 70 14.2 1.426 1.850 1.426 1.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.781 1.811 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.691 1.705 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.103 1.591 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.523 1.558 mp_alltoall_z22v 1111 16.6 1.450 1.472 1.450 1.472 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.357 1.471 rs_gather_matrices 110 12.3 0.233 0.261 1.042 1.443 jit_kernel_multiply 6 16.4 0.672 1.384 0.672 1.384 acc_transpose_blocks 16440 15.4 0.074 0.076 1.346 1.362 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=68.053000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=627.727273, yerr=9.046254 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 726.503424E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.054 71.327 71.328 qs_mol_dyn_low 1 2.0 0.003 0.003 70.934 70.946 qs_forces 11 3.9 0.003 0.004 70.849 70.850 qs_energies 11 4.9 0.002 0.008 67.283 67.287 scf_env_do_scf 11 5.9 0.001 0.001 58.570 58.573 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.387 45.388 velocity_verlet 10 3.0 0.001 0.002 40.664 40.667 dbcsr_multiply_generic 2055 12.4 0.116 0.122 31.083 31.424 qs_scf_new_mos 99 7.5 0.001 0.001 29.166 29.297 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.166 29.297 ot_scf_mini 99 9.5 0.002 0.003 27.446 27.551 multiply_cannon 2055 13.4 0.241 0.261 22.849 24.135 multiply_cannon_loop 2055 14.4 0.891 0.913 21.231 22.243 ot_mini 99 10.5 0.001 0.001 15.259 15.396 multiply_cannon_multrec 24660 15.4 4.205 6.784 12.630 13.900 init_scf_loop 11 6.9 0.000 0.002 13.126 13.127 rebuild_ks_matrix 110 8.3 0.000 0.000 12.998 13.119 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.026 12.997 13.119 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.459 11.568 prepare_preconditioner 11 7.9 0.000 0.000 11.267 11.285 make_preconditioner 11 8.9 0.000 0.001 11.267 11.285 qs_ot_get_derivative 99 11.5 0.001 0.001 10.968 11.076 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.472 10.958 dbcsr_mm_accdrv_process 52304 16.0 6.954 8.544 8.280 9.273 mp_waitall_1 121746 16.5 5.367 8.114 5.367 8.114 sum_up_and_integrate 110 10.3 0.067 0.070 7.148 7.161 integrate_v_rspace 110 11.3 0.003 0.003 7.081 7.097 qs_ot_get_p 110 10.4 0.001 0.001 6.912 7.058 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.740 6.753 calculate_rho_elec 110 8.6 0.078 0.081 6.739 6.752 make_m2s 4110 13.4 0.060 0.063 6.273 6.547 make_images 4110 14.4 0.576 0.698 6.131 6.401 init_scf_run 11 5.9 0.000 0.001 5.832 5.833 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.832 5.832 cp_fm_upper_to_full 70 14.2 3.387 4.912 3.387 4.912 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.856 4.871 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.327 4.328 ot_diis_step 99 11.5 0.011 0.011 4.215 4.216 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.095 4.213 apply_single 110 13.6 0.000 0.000 4.094 4.212 pw_transfer 1331 11.6 0.066 0.078 4.143 4.180 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.546 4.141 density_rs2pw 110 9.6 0.004 0.004 3.562 4.079 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.036 4.077 dbcsr_complete_redistribute 325 12.2 0.405 0.449 2.836 3.987 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.688 3.738 make_images_data 4110 15.4 0.045 0.049 3.262 3.661 rs_pw_transfer 902 11.9 0.010 0.010 3.136 3.644 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.603 3.611 cp_fm_diag_elpa_base 48 14.0 3.441 3.504 3.600 3.610 cp_fm_cholesky_invert 11 10.9 3.588 3.601 3.588 3.601 hybrid_alltoall_any 4261 16.3 0.120 0.455 2.686 3.488 grid_integrate_task_list 110 12.3 3.268 3.437 3.268 3.437 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.365 3.425 fft_wrap_pw1pw2_140 451 13.1 0.663 0.685 3.323 3.371 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.219 3.352 multiply_cannon_sync_h2d 24660 15.4 3.152 3.318 3.152 3.318 wfi_extrapolate 11 7.9 0.001 0.001 3.284 3.284 calculate_dm_sparse 110 9.5 0.001 0.001 3.040 3.075 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.786 2.913 mp_alltoall_i22 605 13.7 1.733 2.904 1.733 2.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.891 2.893 fft3d_ps 1111 14.6 1.086 1.120 2.804 2.822 potential_pw2rs 110 12.3 0.012 0.013 2.709 2.730 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.483 2.532 grid_collocate_task_list 110 9.6 2.223 2.449 2.223 2.449 calculate_first_density_matrix 1 7.0 0.001 0.005 2.439 2.442 mp_alltoall_d11v 2046 13.8 2.081 2.386 2.081 2.386 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.293 2.294 cp_fm_cholesky_decompose 22 10.9 2.111 2.169 2.111 2.169 mp_allgather_i34 2055 14.4 0.715 1.994 0.715 1.994 mp_sum_l 6594 12.7 1.284 1.976 1.284 1.976 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.858 1.878 jit_kernel_multiply 10 15.7 0.990 1.815 0.990 1.815 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.782 1.796 mp_waitany 13376 13.8 1.236 1.758 1.236 1.758 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.601 1.704 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.580 1.595 mp_alltoall_z22v 1111 16.6 1.503 1.570 1.503 1.570 acc_transpose_blocks 24660 15.4 0.105 0.107 1.532 1.564 multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.857 1.538 mp_irecv_dv 62702 16.1 0.758 1.458 0.758 1.458 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=71.328000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.909091, yerr=6.788420 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 826.695680E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 61.492 61.493 qs_mol_dyn_low 1 2.0 0.003 0.003 61.192 61.225 qs_forces 11 3.9 0.003 0.003 61.115 61.115 qs_energies 11 4.9 0.001 0.001 57.295 57.302 scf_env_do_scf 11 5.9 0.000 0.001 48.512 48.513 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.370 39.371 velocity_verlet 10 3.0 0.001 0.001 34.452 34.456 dbcsr_multiply_generic 2055 12.4 0.106 0.112 24.495 24.754 qs_scf_new_mos 99 7.5 0.001 0.001 23.198 23.278 qs_scf_loop_do_ot 99 8.5 0.001 0.001 23.197 23.278 ot_scf_mini 99 9.5 0.002 0.002 21.856 21.927 multiply_cannon 2055 13.4 0.248 0.262 18.106 19.477 multiply_cannon_loop 2055 14.4 0.323 0.336 16.533 17.012 rebuild_ks_matrix 110 8.3 0.000 0.000 12.720 12.800 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.720 12.800 ot_mini 99 10.5 0.001 0.001 11.572 11.638 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.279 11.353 mp_waitall_1 103326 16.6 7.246 9.550 7.246 9.550 init_scf_loop 11 6.9 0.000 0.000 9.091 9.093 multiply_cannon_multrec 8220 15.4 3.189 4.606 7.435 8.704 qs_ot_get_derivative 99 11.5 0.001 0.001 7.588 7.653 prepare_preconditioner 11 7.9 0.000 0.000 7.285 7.293 make_preconditioner 11 8.9 0.000 0.000 7.285 7.293 sum_up_and_integrate 110 10.3 0.080 0.082 7.085 7.102 integrate_v_rspace 110 11.3 0.003 0.003 7.005 7.023 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.807 6.919 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.887 6.902 calculate_rho_elec 110 8.6 0.114 0.115 6.887 6.901 qs_ot_get_p 110 10.4 0.001 0.001 6.103 6.174 init_scf_run 11 5.9 0.000 0.001 5.563 5.563 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.563 5.563 make_m2s 4110 13.4 0.039 0.040 4.780 5.212 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.251 5.110 make_images 4110 14.4 0.638 0.694 4.647 5.081 dbcsr_mm_accdrv_process 17442 15.9 2.805 3.609 4.116 5.036 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.487 4.492 pw_transfer 1331 11.6 0.066 0.073 4.438 4.454 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.330 4.349 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.110 4.111 ot_diis_step 99 11.5 0.013 0.024 3.940 3.940 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.819 3.917 apply_single 110 13.6 0.000 0.000 3.819 3.917 density_rs2pw 110 9.6 0.004 0.004 3.515 3.893 cp_fm_cholesky_invert 11 10.9 3.783 3.789 3.783 3.789 fft_wrap_pw1pw2_140 451 13.1 0.831 0.845 3.651 3.678 grid_integrate_task_list 110 12.3 3.358 3.503 3.358 3.503 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.467 3.474 cp_fm_diag_elpa_base 48 14.0 3.404 3.433 3.465 3.473 make_images_data 4110 15.4 0.037 0.042 2.723 3.330 rs_pw_transfer 902 11.9 0.010 0.010 2.743 3.136 wfi_extrapolate 11 7.9 0.001 0.001 3.092 3.092 multiply_cannon_sync_h2d 8220 15.4 2.872 3.002 2.872 3.002 hybrid_alltoall_any 4261 16.3 0.200 0.861 2.572 2.983 fft3d_ps 1111 14.6 1.147 1.192 2.878 2.894 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.700 2.701 calculate_dm_sparse 110 9.5 0.001 0.001 2.577 2.603 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.589 2.590 grid_collocate_task_list 110 9.6 2.317 2.570 2.317 2.570 potential_pw2rs 110 12.3 0.014 0.015 2.531 2.546 calculate_first_density_matrix 1 7.0 0.000 0.000 2.360 2.361 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.198 2.236 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.170 2.196 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.152 2.188 mp_alltoall_d11v 2046 13.8 1.957 2.150 1.957 2.150 cp_fm_cholesky_decompose 22 10.9 1.986 2.003 1.986 2.003 mp_allgather_i34 2055 14.4 0.756 1.995 0.756 1.995 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.774 1.781 dbcsr_complete_redistribute 325 12.2 0.549 0.575 1.642 1.763 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 1.184 1.714 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.537 1.657 mp_waitany 9240 13.8 1.188 1.622 1.188 1.622 jit_kernel_multiply 9 15.7 0.996 1.609 0.996 1.609 mp_alltoall_z22v 1111 16.6 1.495 1.523 1.495 1.523 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.469 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.478 1.357 qs_create_task_list 11 7.9 0.007 0.008 1.235 1.339 generate_qs_task_list 11 8.9 0.374 0.442 1.229 1.333 mp_irecv_dv 24056 15.7 0.456 1.315 0.456 1.315 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.164 0.848 1.259 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.224 1.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=61.493000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.545455, yerr=10.201280 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 1.366688E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.068 95.431 95.432 qs_mol_dyn_low 1 2.0 0.003 0.005 94.944 94.952 qs_forces 11 3.9 0.004 0.005 94.873 94.874 qs_energies 11 4.9 0.001 0.001 90.480 90.484 scf_env_do_scf 11 5.9 0.001 0.001 79.729 79.730 velocity_verlet 10 3.0 0.001 0.001 60.838 60.844 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 48.785 48.787 init_scf_loop 11 6.9 0.000 0.000 30.866 30.871 dbcsr_multiply_generic 2055 12.4 0.204 0.207 30.520 30.645 qs_scf_new_mos 99 7.5 0.001 0.001 29.187 29.204 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.187 29.203 prepare_preconditioner 11 7.9 0.000 0.000 28.756 28.764 make_preconditioner 11 8.9 0.000 0.000 28.756 28.764 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.820 28.184 ot_scf_mini 99 9.5 0.002 0.002 27.312 27.343 multiply_cannon 2055 13.4 0.352 0.383 22.279 23.460 multiply_cannon_loop 2055 14.4 0.344 0.357 20.382 21.083 cp_fm_upper_to_full 70 14.2 12.896 18.523 12.896 18.523 rebuild_ks_matrix 110 8.3 0.000 0.001 14.980 14.990 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.979 14.990 ot_mini 99 10.5 0.001 0.001 14.834 14.854 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.482 13.491 dbcsr_complete_redistribute 325 12.2 1.018 1.049 7.717 11.002 qs_ot_get_derivative 99 11.5 0.001 0.001 10.091 10.122 mp_waitall_1 84994 16.7 8.724 9.993 8.724 9.993 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.568 9.846 multiply_cannon_multrec 8220 15.4 4.419 4.624 9.649 9.781 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.920 9.166 mp_alltoall_i22 605 13.7 5.563 8.835 5.563 8.835 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.458 8.492 calculate_rho_elec 110 8.6 0.225 0.225 8.458 8.492 sum_up_and_integrate 110 10.3 0.150 0.152 7.973 7.989 integrate_v_rspace 110 11.3 0.003 0.004 7.823 7.836 qs_ot_get_p 110 10.4 0.001 0.001 6.960 6.970 cp_fm_cholesky_invert 11 10.9 6.935 6.942 6.935 6.942 make_m2s 4110 13.4 0.042 0.043 5.974 6.539 init_scf_run 11 5.9 0.000 0.001 6.370 6.370 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.370 6.370 make_images 4110 14.4 0.879 0.932 5.782 6.346 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.292 6.077 pw_transfer 1331 11.6 0.075 0.076 5.699 5.710 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 5.582 5.593 dbcsr_mm_accdrv_process 11614 15.7 3.197 3.641 5.088 5.330 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.807 5.246 apply_single 110 13.6 0.000 0.000 4.807 5.246 qs_ot_p2m_diag 48 11.0 0.150 0.155 5.103 5.109 fft_wrap_pw1pw2_140 451 13.1 1.337 1.344 4.748 4.762 ot_diis_step 99 11.5 0.015 0.016 4.690 4.690 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.609 4.609 density_rs2pw 110 9.6 0.004 0.004 4.338 4.387 make_images_data 4110 15.4 0.040 0.043 3.258 4.169 hybrid_alltoall_any 4261 16.3 0.258 0.552 3.256 4.130 multiply_cannon_sync_h2d 8220 15.4 3.945 3.951 3.945 3.951 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.913 3.914 cp_fm_diag_elpa_base 48 14.0 3.351 3.572 3.910 3.910 grid_integrate_task_list 110 12.3 3.692 3.789 3.692 3.789 wfi_extrapolate 11 7.9 0.001 0.001 3.741 3.741 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.699 3.700 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.215 3.658 fft3d_ps 1111 14.6 1.308 1.320 3.513 3.524 calculate_dm_sparse 110 9.5 0.001 0.001 3.278 3.313 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.145 3.150 potential_pw2rs 110 12.3 0.021 0.021 2.924 2.931 rs_pw_transfer 902 11.9 0.010 0.011 2.850 2.892 grid_collocate_task_list 110 9.6 2.683 2.704 2.683 2.704 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.686 2.696 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.559 2.568 mp_alltoall_d11v 2046 13.8 2.437 2.532 2.437 2.532 calculate_first_density_matrix 1 7.0 0.000 0.000 2.498 2.501 cp_fm_cholesky_decompose 22 10.9 2.429 2.444 2.429 2.444 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.221 2.286 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.198 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.098 2.100 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.978 2.011 mp_alltoall_z22v 1111 16.6 1.952 1.976 1.952 1.976 qs_create_task_list 11 7.9 0.007 0.007 1.900 1.948 generate_qs_task_list 11 8.9 0.729 0.783 1.894 1.941 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=95.432000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1230.727273, yerr=54.248738 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 630.419456E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 57694. MP_Allreduce 11097 796. MP_Sync 86 MP_Alltoall 2210 2278099. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.040 217.955 217.956 qs_mol_dyn_low 1 2.0 0.003 0.004 217.467 217.482 qs_forces 11 3.9 0.005 0.005 217.371 217.371 qs_energies 11 4.9 0.001 0.001 211.566 211.582 scf_env_do_scf 11 5.9 0.001 0.001 194.488 194.493 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 171.581 171.583 qs_scf_new_mos 116 7.6 0.001 0.001 129.527 129.810 qs_scf_loop_do_ot 116 8.6 0.001 0.001 129.527 129.809 velocity_verlet 10 3.0 0.001 0.002 129.121 129.123 dbcsr_multiply_generic 2485 12.5 0.181 0.185 125.357 126.037 ot_scf_mini 116 9.6 0.003 0.003 122.910 123.173 multiply_cannon 2485 13.5 0.236 0.244 100.973 103.027 multiply_cannon_loop 2485 14.5 2.081 2.130 98.500 100.530 ot_mini 116 10.6 0.001 0.001 66.821 67.136 multiply_cannon_multrec 59640 15.5 32.941 34.876 41.203 42.930 qs_ot_get_derivative 116 11.6 0.001 0.001 42.105 42.342 rebuild_ks_matrix 127 8.3 0.001 0.001 34.698 35.122 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 34.697 35.122 qs_ot_get_p 127 10.4 0.001 0.001 34.065 34.368 mp_waitall_1 264810 16.5 29.856 32.352 29.856 32.352 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.091 31.471 multiply_cannon_sync_h2d 59640 15.5 27.080 28.837 27.080 28.837 qs_ot_p2m_diag 82 11.4 0.078 0.090 26.948 26.984 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 24.228 24.777 apply_single 127 13.6 0.001 0.001 24.228 24.777 ot_diis_step 116 11.6 0.007 0.008 24.427 24.429 cp_dbcsr_syevd 82 12.4 0.005 0.005 24.368 24.371 init_scf_loop 11 6.9 0.000 0.001 22.826 22.828 cp_fm_diag_elpa 82 13.4 0.000 0.000 20.904 20.929 cp_fm_diag_elpa_base 82 14.4 20.792 20.841 20.900 20.925 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 20.163 20.367 prepare_preconditioner 11 7.9 0.000 0.000 18.123 18.192 make_preconditioner 11 8.9 0.000 0.000 18.122 18.192 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.342 17.511 multiply_cannon_metrocomm3 59640 15.5 0.110 0.114 15.764 17.405 sum_up_and_integrate 127 10.3 0.088 0.105 15.237 15.252 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.091 15.183 calculate_rho_elec 127 8.7 0.046 0.064 15.091 15.183 integrate_v_rspace 127 11.3 0.003 0.004 15.149 15.165 make_m2s 4970 13.5 0.104 0.111 14.712 15.103 make_images 4970 14.5 0.398 0.418 14.528 14.932 init_scf_run 11 5.9 0.000 0.001 12.857 12.858 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.857 12.857 density_rs2pw 127 9.7 0.006 0.008 8.451 11.652 rs_pw_transfer 1038 11.9 0.016 0.018 7.357 10.649 cp_fm_cholesky_invert 11 10.9 10.366 10.374 10.366 10.374 mp_sum_l 7884 12.9 8.415 9.748 8.415 9.748 wfi_extrapolate 11 7.9 0.001 0.001 9.409 9.409 pw_transfer 1535 11.6 0.074 0.090 8.592 8.820 fft_wrap_pw1pw2 1281 12.7 0.011 0.013 8.390 8.615 calculate_dm_sparse 127 9.5 0.001 0.001 8.470 8.606 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.190 8.349 dbcsr_mm_accdrv_process 123452 16.2 3.191 3.289 7.828 8.293 multiply_cannon_metrocomm1 59640 15.5 0.088 0.092 6.464 8.291 make_images_data 4970 15.5 0.064 0.069 7.189 8.059 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.967 8.056 grid_integrate_task_list 127 12.3 6.957 7.610 6.957 7.610 hybrid_alltoall_any 5155 16.4 0.287 2.245 6.222 7.303 fft_wrap_pw1pw2_140 519 13.2 1.250 1.307 6.841 7.074 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.862 6.874 fft3d_ps 1281 14.7 2.139 2.786 6.189 6.541 mp_alltoall_d11v 2401 14.1 4.469 6.075 4.469 6.075 mp_waitany 15900 13.9 2.739 6.060 2.739 6.060 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.815 5.936 grid_collocate_task_list 127 9.7 4.621 5.867 4.621 5.867 potential_pw2rs 127 12.3 0.009 0.010 5.620 5.700 cp_fm_cholesky_decompose 22 10.9 5.521 5.535 5.521 5.535 rs_pw_transfer_RS2PW_140 138 11.5 0.275 0.289 2.152 5.363 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=217.956000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.090909, yerr=5.961308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 831.467520E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58204. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 6073255. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.033 198.436 198.437 qs_mol_dyn_low 1 2.0 0.003 0.004 198.074 198.088 qs_forces 11 3.9 0.004 0.005 197.970 197.971 qs_energies 11 4.9 0.001 0.001 190.953 190.963 scf_env_do_scf 11 5.9 0.001 0.001 174.188 174.198 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 138.520 138.523 velocity_verlet 10 3.0 0.001 0.001 124.838 124.840 dbcsr_multiply_generic 2485 12.5 0.189 0.194 98.110 99.257 qs_scf_new_mos 116 7.6 0.001 0.001 96.982 97.499 qs_scf_loop_do_ot 116 8.6 0.001 0.001 96.981 97.498 ot_scf_mini 116 9.6 0.004 0.004 92.186 92.814 multiply_cannon 2485 13.5 0.475 0.530 77.111 81.147 multiply_cannon_loop 2485 14.5 1.233 1.272 73.612 76.031 ot_mini 116 10.6 0.001 0.001 50.469 51.032 mp_waitall_1 212858 16.6 25.588 40.333 25.588 40.333 multiply_cannon_multrec 29820 15.5 21.701 25.816 31.288 36.010 init_scf_loop 11 6.9 0.000 0.000 35.572 35.574 rebuild_ks_matrix 127 8.3 0.001 0.001 34.157 34.858 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 34.156 34.857 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.616 31.266 prepare_preconditioner 11 7.9 0.000 0.000 31.077 31.165 make_preconditioner 11 8.9 0.000 0.000 31.077 31.165 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.713 30.332 qs_ot_get_derivative 116 11.6 0.001 0.002 28.697 29.316 multiply_cannon_metrocomm3 29820 15.5 0.089 0.094 15.689 28.991 qs_ot_get_p 127 10.4 0.001 0.001 23.426 24.176 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.838 22.893 apply_single 127 13.6 0.001 0.001 21.838 22.893 multiply_cannon_sync_h2d 29820 15.5 19.039 22.432 19.039 22.432 ot_diis_step 116 11.6 0.014 0.015 21.596 21.598 qs_ot_p2m_diag 82 11.4 0.185 0.213 18.312 18.345 cp_fm_cholesky_invert 11 10.9 18.127 18.140 18.127 18.140 cp_dbcsr_syevd 82 12.4 0.005 0.006 17.104 17.106 make_m2s 4970 13.5 0.089 0.093 15.161 16.897 make_images 4970 14.5 1.155 1.339 14.947 16.681 sum_up_and_integrate 127 10.3 0.115 0.131 15.517 15.545 integrate_v_rspace 127 11.3 0.003 0.004 15.402 15.436 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.057 15.093 calculate_rho_elec 127 8.7 0.087 0.103 15.056 15.092 cp_fm_diag_elpa 82 13.4 0.000 0.000 13.687 13.712 cp_fm_diag_elpa_base 82 14.4 13.394 13.539 13.680 13.706 init_scf_run 11 5.9 0.000 0.001 11.903 11.905 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.903 11.905 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.291 11.754 make_images_data 4970 15.5 0.062 0.071 9.134 11.416 hybrid_alltoall_any 5155 16.4 0.339 1.500 7.772 10.895 multiply_cannon_metrocomm4 27335 15.5 0.101 0.115 3.767 10.830 density_rs2pw 127 9.7 0.006 0.007 8.330 10.796 mp_irecv_dv 68888 16.3 3.569 10.443 3.569 10.443 dbcsr_mm_accdrv_process 61726 16.2 4.456 5.221 9.046 9.634 rs_pw_transfer 1038 11.9 0.014 0.016 6.942 9.414 pw_transfer 1535 11.6 0.086 0.098 9.272 9.324 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 9.049 9.104 wfi_extrapolate 11 7.9 0.001 0.001 8.756 8.757 cp_fm_cholesky_decompose 22 10.9 7.946 8.015 7.946 8.015 fft_wrap_pw1pw2_140 519 13.2 1.321 1.341 7.734 7.809 grid_integrate_task_list 127 12.3 7.103 7.524 7.103 7.524 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.428 7.235 calculate_dm_sparse 127 9.5 0.001 0.001 6.465 6.608 fft3d_ps 1281 14.7 2.791 2.955 6.382 6.414 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.257 6.268 mp_sum_l 7884 12.9 4.074 5.967 4.074 5.967 grid_collocate_task_list 127 9.7 4.749 5.915 4.749 5.915 potential_pw2rs 127 12.3 0.015 0.018 5.742 5.765 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.320 5.499 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.361 5.440 mp_allgather_i34 2485 14.5 2.075 5.305 2.075 5.305 mp_alltoall_d11v 2401 14.1 4.462 5.263 4.462 5.263 mp_waitany 11660 13.9 2.585 5.060 2.585 5.060 rs_pw_transfer_RS2PW_140 138 11.5 0.346 0.366 2.126 4.581 dbcsr_complete_redistribute 393 12.7 0.775 0.859 3.386 4.285 mp_sum_d 4452 12.1 2.636 3.993 2.636 3.993 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.927 3.982 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=198.437000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.636364, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 975.478784E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11082 999. 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 0.018 0.062 178.571 178.575 qs_mol_dyn_low 1 2.0 0.003 0.004 178.134 178.146 qs_forces 11 3.9 0.004 0.004 177.477 177.485 qs_energies 11 4.9 0.001 0.001 170.724 170.737 scf_env_do_scf 11 5.9 0.001 0.001 155.121 155.122 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.686 119.687 velocity_verlet 10 3.0 0.001 0.002 114.970 114.990 dbcsr_multiply_generic 2507 12.6 0.181 0.186 81.927 82.984 qs_scf_new_mos 117 7.6 0.001 0.001 81.074 81.375 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.073 81.374 ot_scf_mini 117 9.6 0.003 0.004 76.941 77.303 multiply_cannon 2507 13.6 0.504 0.521 61.992 66.514 multiply_cannon_loop 2507 14.6 0.858 0.882 58.587 60.909 ot_mini 117 10.6 0.001 0.001 42.862 43.228 init_scf_loop 11 6.9 0.000 0.001 35.332 35.332 mp_waitall_1 170520 16.6 24.931 34.484 24.931 34.484 rebuild_ks_matrix 128 8.3 0.001 0.001 30.984 31.423 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.983 31.423 prepare_preconditioner 11 7.9 0.000 0.000 31.262 31.312 make_preconditioner 11 8.9 0.000 0.000 31.262 31.312 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.902 30.301 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.856 28.266 multiply_cannon_metrocomm3 20056 15.6 0.057 0.061 15.041 24.766 multiply_cannon_multrec 20056 15.6 13.501 16.041 22.195 24.748 qs_ot_get_derivative 117 11.6 0.002 0.002 23.173 23.526 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.815 20.887 apply_single 128 13.6 0.001 0.001 19.815 20.887 qs_ot_get_p 128 10.4 0.001 0.002 19.386 19.834 ot_diis_step 117 11.6 0.018 0.020 19.587 19.587 make_m2s 5014 13.6 0.080 0.086 14.754 15.938 multiply_cannon_sync_h2d 20056 15.6 14.299 15.865 14.299 15.865 make_images 5014 14.6 1.190 1.276 14.517 15.695 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.045 15.059 sum_up_and_integrate 128 10.3 0.131 0.145 14.780 14.809 integrate_v_rspace 128 11.3 0.004 0.004 14.648 14.676 cp_fm_cholesky_invert 11 10.9 14.629 14.637 14.629 14.637 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.580 14.610 calculate_rho_elec 128 8.7 0.130 0.145 14.580 14.609 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.015 14.016 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.757 10.780 cp_fm_diag_elpa_base 83 14.4 10.328 10.501 10.753 10.776 make_images_data 5014 15.6 0.058 0.066 9.074 10.662 init_scf_run 11 5.9 0.000 0.001 10.546 10.546 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.546 10.546 hybrid_alltoall_any 5200 16.5 0.433 1.988 7.881 9.878 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.146 9.409 multiply_cannon_metrocomm4 17549 15.6 0.060 0.071 3.414 9.202 density_rs2pw 128 9.7 0.006 0.006 7.312 9.176 pw_transfer 1547 11.6 0.086 0.102 8.997 9.097 mp_irecv_dv 50230 16.2 3.294 8.954 3.294 8.954 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.772 8.880 dbcsr_mm_accdrv_process 41502 16.2 4.436 5.126 8.146 8.277 fft_wrap_pw1pw2_140 523 13.2 1.413 1.432 7.746 7.861 grid_integrate_task_list 128 12.3 7.300 7.845 7.300 7.845 wfi_extrapolate 11 7.9 0.001 0.001 7.533 7.533 cp_fm_cholesky_decompose 22 10.9 7.451 7.489 7.451 7.489 cp_fm_upper_to_full 105 14.8 5.806 7.332 5.806 7.332 rs_pw_transfer 1046 11.9 0.014 0.015 5.275 7.149 dbcsr_complete_redistribute 395 12.7 1.175 1.206 4.645 6.467 fft3d_ps 1291 14.7 2.742 2.971 5.896 5.988 calculate_dm_sparse 128 9.5 0.001 0.001 5.728 5.827 grid_collocate_task_list 128 9.7 4.984 5.791 4.984 5.791 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.460 5.468 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.614 5.318 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.456 5.274 mp_alltoall_d11v 2415 14.1 4.474 5.246 4.474 5.246 mp_allgather_i34 2507 14.6 1.914 4.915 1.914 4.915 mp_sum_l 7950 12.9 3.377 4.855 3.377 4.855 potential_pw2rs 128 12.3 0.020 0.023 4.818 4.842 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.560 4.679 mp_waitany 11748 13.9 2.337 4.265 2.337 4.265 transfer_fm_to_dbcsr 11 9.9 0.020 0.025 2.341 4.142 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.058 4.080 mp_alltoall_i22 716 14.1 1.976 3.935 1.976 3.935 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.778 3.779 rs_pw_transfer_RS2PW_140 139 11.5 0.331 0.350 1.901 3.767 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.627 3.671 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.575000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=902.545455, yerr=17.143054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.178563E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3989 58395. MP_Allreduce 11050 1084. MP_Sync 86 MP_Alltoall 1700 12496391. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 191.107 191.108 qs_mol_dyn_low 1 2.0 0.003 0.004 190.743 190.756 qs_forces 11 3.9 0.004 0.004 190.631 190.636 qs_energies 11 4.9 0.001 0.001 183.397 183.405 scf_env_do_scf 11 5.9 0.001 0.001 166.632 166.639 velocity_verlet 10 3.0 0.001 0.001 126.048 126.051 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 119.356 119.357 qs_scf_new_mos 116 7.6 0.001 0.001 81.920 82.240 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.919 82.239 dbcsr_multiply_generic 2485 12.5 0.188 0.194 79.434 80.111 ot_scf_mini 116 9.6 0.003 0.003 77.451 77.750 multiply_cannon 2485 13.5 0.549 0.586 54.789 57.708 multiply_cannon_loop 2485 14.5 1.176 1.207 50.980 52.752 init_scf_loop 11 6.9 0.000 0.000 47.152 47.153 prepare_preconditioner 11 7.9 0.000 0.000 43.030 43.047 make_preconditioner 11 8.9 0.000 0.000 43.030 43.047 ot_mini 116 10.6 0.001 0.001 42.733 43.020 make_full_inverse_cholesky 11 9.9 0.013 0.021 36.615 41.617 multiply_cannon_multrec 29820 15.5 14.073 19.311 25.982 30.645 rebuild_ks_matrix 127 8.3 0.001 0.001 29.748 30.044 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.748 30.043 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.750 27.016 mp_waitall_1 146592 16.7 17.325 26.462 17.325 26.462 qs_ot_get_derivative 116 11.6 0.002 0.002 23.264 23.557 qs_ot_get_p 127 10.4 0.001 0.001 21.090 21.387 make_m2s 4970 13.5 0.095 0.097 20.155 21.101 make_images 4970 14.5 1.936 2.262 19.847 20.790 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.884 19.545 apply_single 127 13.6 0.001 0.001 18.884 19.545 ot_diis_step 116 11.6 0.017 0.018 19.341 19.343 qs_ot_p2m_diag 82 11.4 0.338 0.384 16.852 16.903 cp_fm_upper_to_full 104 14.8 11.389 16.806 11.389 16.806 cp_fm_cholesky_invert 11 10.9 16.709 16.719 16.709 16.719 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.554 15.557 multiply_cannon_metrocomm3 29820 15.5 0.047 0.049 6.465 14.851 sum_up_and_integrate 127 10.3 0.139 0.150 14.746 14.779 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.708 14.741 calculate_rho_elec 127 8.7 0.172 0.188 14.708 14.740 integrate_v_rspace 127 11.3 0.004 0.004 14.607 14.644 dbcsr_complete_redistribute 393 12.7 1.507 1.623 9.059 12.783 multiply_cannon_sync_h2d 29820 15.5 11.555 12.598 11.555 12.598 make_images_data 4970 15.5 0.060 0.064 10.794 12.492 cp_fm_diag_elpa 82 13.4 0.000 0.000 12.353 12.363 cp_fm_diag_elpa_base 82 14.4 11.351 11.684 12.346 12.356 dbcsr_mm_accdrv_process 61748 16.2 7.400 8.039 11.486 12.014 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.661 11.373 hybrid_alltoall_any 5155 16.4 0.519 2.184 9.652 10.981 init_scf_run 11 5.9 0.000 0.001 10.871 10.872 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.871 10.872 transfer_fm_to_dbcsr 11 9.9 0.001 0.003 6.392 10.019 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.474 9.685 mp_alltoall_i22 712 14.1 5.597 9.435 5.597 9.435 pw_transfer 1535 11.6 0.085 0.100 9.061 9.144 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.837 8.926 density_rs2pw 127 9.7 0.006 0.006 7.122 8.517 cp_fm_cholesky_decompose 22 10.9 7.846 7.958 7.846 7.958 grid_integrate_task_list 127 12.3 7.410 7.873 7.410 7.873 fft_wrap_pw1pw2_140 519 13.2 1.545 1.573 7.771 7.861 wfi_extrapolate 11 7.9 0.001 0.001 7.791 7.791 multiply_cannon_metrocomm4 24850 15.5 0.078 0.088 2.748 7.151 mp_irecv_dv 75445 16.2 2.602 6.889 2.602 6.889 rs_pw_transfer 1038 11.9 0.013 0.014 4.920 6.385 calculate_dm_sparse 127 9.5 0.001 0.001 6.155 6.261 mp_alltoall_d11v 2401 14.1 4.933 5.944 4.933 5.944 fft3d_ps 1281 14.7 2.814 2.904 5.792 5.866 grid_collocate_task_list 127 9.7 5.108 5.847 5.108 5.847 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.448 5.493 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.823 4.930 potential_pw2rs 127 12.3 0.022 0.023 4.622 4.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.354 4.414 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.409 4.410 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.176 4.244 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.108000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1095.454545, yerr=21.308827 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.503744E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 176.612 176.613 qs_mol_dyn_low 1 2.0 0.003 0.004 176.202 176.214 qs_forces 11 3.9 0.004 0.004 175.506 175.513 qs_energies 11 4.9 0.001 0.001 167.828 167.834 scf_env_do_scf 11 5.9 0.001 0.001 150.226 150.229 velocity_verlet 10 3.0 0.001 0.001 115.790 115.830 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 113.493 113.494 qs_scf_new_mos 116 7.6 0.001 0.001 74.780 74.859 qs_scf_loop_do_ot 116 8.6 0.001 0.001 74.779 74.858 dbcsr_multiply_generic 2485 12.5 0.180 0.192 74.214 74.689 ot_scf_mini 116 9.6 0.003 0.004 70.392 70.472 multiply_cannon 2485 13.5 0.581 0.606 54.139 58.454 multiply_cannon_loop 2485 14.5 0.440 0.452 49.483 50.247 ot_mini 116 10.6 0.001 0.001 39.508 39.574 init_scf_loop 11 6.9 0.000 0.000 36.587 36.589 mp_waitall_1 124680 16.7 26.009 33.164 26.009 33.164 prepare_preconditioner 11 7.9 0.000 0.000 32.553 32.571 make_preconditioner 11 8.9 0.000 0.000 32.553 32.571 make_full_inverse_cholesky 11 9.9 0.019 0.028 30.370 30.658 rebuild_ks_matrix 127 8.3 0.001 0.001 30.063 30.101 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.062 30.101 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.201 27.236 multiply_cannon_multrec 9940 15.5 10.313 14.273 17.630 20.345 qs_ot_get_derivative 116 11.6 0.002 0.002 19.688 19.756 ot_diis_step 116 11.6 0.020 0.021 19.750 19.751 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.382 19.702 apply_single 127 13.6 0.001 0.001 19.381 19.702 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.120 19.028 make_m2s 4970 13.5 0.066 0.070 16.478 18.837 make_images 4970 14.5 2.309 2.742 16.170 18.533 cp_fm_cholesky_invert 11 10.9 18.497 18.503 18.497 18.503 qs_ot_get_p 127 10.4 0.001 0.001 17.944 18.025 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.507 15.556 calculate_rho_elec 127 8.7 0.254 0.265 15.506 15.555 sum_up_and_integrate 127 10.3 0.179 0.188 15.165 15.212 integrate_v_rspace 127 11.3 0.004 0.004 14.985 15.042 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.124 14.144 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.989 12.992 make_images_data 4970 15.5 0.050 0.058 10.047 12.477 hybrid_alltoall_any 5155 16.4 0.834 3.767 9.888 12.162 multiply_cannon_sync_h2d 9940 15.5 11.580 12.047 11.580 12.047 init_scf_run 11 5.9 0.000 0.001 10.752 10.752 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.752 10.752 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.969 9.981 cp_fm_diag_elpa_base 82 14.4 9.707 9.805 9.957 9.969 pw_transfer 1535 11.6 0.086 0.097 9.616 9.646 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.392 9.431 cp_fm_cholesky_decompose 22 10.9 8.229 8.340 8.229 8.340 fft_wrap_pw1pw2_140 519 13.2 1.900 1.939 8.258 8.309 grid_integrate_task_list 127 12.3 7.698 8.216 7.698 8.216 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.891 7.938 density_rs2pw 127 9.7 0.006 0.006 6.986 7.870 wfi_extrapolate 11 7.9 0.001 0.001 7.708 7.708 dbcsr_mm_accdrv_process 20590 16.1 2.569 3.393 6.944 7.585 mp_allgather_i34 2485 14.5 2.865 7.415 2.865 7.415 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.519 7.066 calculate_dm_sparse 127 9.5 0.001 0.001 6.055 6.141 grid_collocate_task_list 127 9.7 5.428 6.104 5.428 6.104 mp_alltoall_d11v 2401 14.1 5.260 6.096 5.260 6.096 fft3d_ps 1281 14.7 2.743 2.840 5.894 5.925 dbcsr_complete_redistribute 393 12.7 2.138 2.185 5.307 5.620 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.348 5.369 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.286 5.286 rs_pw_transfer 1038 11.9 0.012 0.013 4.277 5.197 potential_pw2rs 127 12.3 0.026 0.026 4.567 4.580 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.227 4.250 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.832 3.928 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.546 3.865 mp_irecv_dv 28618 15.9 1.796 3.855 1.796 3.855 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.478 3.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.759 3.765 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.666 3.704 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.593 3.698 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=176.613000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1397.818182, yerr=54.197984 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 11.786057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.159093E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144969E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318395E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592214928 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.057 314.120 314.121 qs_mol_dyn_low 1 2.0 0.003 0.004 313.551 313.564 qs_forces 11 3.9 0.004 0.004 313.454 313.460 qs_energies 11 4.9 0.001 0.001 303.971 303.983 scf_env_do_scf 11 5.9 0.001 0.001 280.785 280.802 velocity_verlet 10 3.0 0.001 0.001 225.010 225.019 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 150.671 150.673 init_scf_loop 11 6.9 0.000 0.000 129.825 129.828 prepare_preconditioner 11 7.9 0.000 0.000 124.654 124.680 make_preconditioner 11 8.9 0.000 0.000 124.654 124.679 make_full_inverse_cholesky 11 9.9 0.037 0.039 100.027 121.681 qs_scf_new_mos 118 7.6 0.001 0.001 97.362 97.459 qs_scf_loop_do_ot 118 8.6 0.001 0.001 97.362 97.458 ot_scf_mini 118 9.6 0.004 0.004 92.441 92.476 dbcsr_multiply_generic 2529 12.6 0.214 0.225 86.010 86.291 cp_fm_upper_to_full 106 14.8 53.713 77.268 53.713 77.268 multiply_cannon 2529 13.6 0.719 0.766 60.091 60.995 multiply_cannon_loop 2529 14.6 0.476 0.484 56.207 56.791 ot_mini 118 10.6 0.001 0.001 45.907 45.985 dbcsr_complete_redistribute 397 12.7 3.991 4.045 30.514 43.758 copy_fm_to_dbcsr 210 11.7 0.001 0.002 27.046 40.309 rebuild_ks_matrix 129 8.3 0.001 0.001 39.799 39.961 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 39.799 39.960 transfer_fm_to_dbcsr 11 9.9 0.031 0.034 24.581 37.726 qs_ks_update_qs_env 129 7.6 0.001 0.001 36.733 36.887 cp_fm_cholesky_invert 11 10.9 35.936 35.942 35.936 35.942 mp_alltoall_i22 720 14.1 22.345 35.710 22.345 35.710 mp_waitall_1 104580 16.8 29.604 32.625 29.604 32.625 qs_ot_get_p 129 10.4 0.001 0.001 30.446 30.555 qs_ot_p2m_diag 84 11.4 0.889 0.894 26.003 26.023 qs_ot_get_derivative 118 11.6 0.002 0.002 25.471 25.504 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.201 24.203 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.833 21.857 calculate_rho_elec 129 8.7 0.484 0.484 21.833 21.856 make_m2s 5058 13.6 0.075 0.078 20.840 21.570 make_images 5058 14.6 3.791 4.030 20.354 21.087 sum_up_and_integrate 129 10.3 0.323 0.324 20.628 20.717 cp_fm_diag_elpa 84 13.4 0.000 0.000 20.624 20.624 cp_fm_diag_elpa_base 84 14.4 16.045 17.732 20.619 20.620 integrate_v_rspace 129 11.3 0.004 0.004 20.304 20.393 ot_diis_step 118 11.6 0.022 0.023 20.359 20.359 multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 19.477 20.129 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.488 19.778 apply_single 129 13.6 0.001 0.001 19.488 19.778 multiply_cannon_multrec 10116 15.6 10.574 12.386 18.365 18.490 multiply_cannon_sync_h2d 10116 15.6 15.771 15.787 15.771 15.787 init_scf_run 11 5.9 0.000 0.001 12.990 12.991 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.989 12.990 hybrid_alltoall_any 5245 16.5 1.310 3.062 11.287 12.945 make_images_data 5058 15.6 0.058 0.063 11.162 12.659 pw_transfer 1559 11.6 0.093 0.094 12.573 12.587 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 12.335 12.347 fft_wrap_pw1pw2_140 527 13.2 3.091 3.121 10.835 10.860 cp_fm_cholesky_decompose 22 10.9 10.336 10.365 10.336 10.365 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.131 10.160 mp_alltoall_d11v 2429 14.1 9.028 9.731 9.028 9.731 wfi_extrapolate 11 7.9 0.001 0.001 9.443 9.443 dbcsr_mm_accdrv_process 20934 16.1 3.966 5.771 7.547 9.409 density_rs2pw 129 9.7 0.005 0.006 8.981 9.153 grid_integrate_task_list 129 12.3 8.679 8.834 8.679 8.834 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.067 8.070 fft3d_ps 1301 14.7 2.876 2.929 7.380 7.396 calculate_dm_sparse 129 9.5 0.001 0.001 6.805 6.856 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.700 6.796 grid_collocate_task_list 129 9.7 6.514 6.572 6.514 6.572 rs_scatter_matrices 140 9.7 3.765 4.522 6.306 6.557 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=314.121000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2844.363636, yerr=171.285659 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 1.259549E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 27042372. 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 0.026 0.059 85.516 85.518 qs_energies 1 2.0 0.000 0.001 84.925 84.939 ls_scf 1 3.0 0.000 0.002 84.038 84.051 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.761 72.994 multiply_cannon 111 7.7 0.017 0.020 56.044 57.241 multiply_cannon_loop 111 8.7 0.211 0.223 52.605 54.008 ls_scf_main 1 4.0 0.000 0.002 52.571 52.583 density_matrix_trs4 2 5.0 0.002 0.003 46.951 47.043 ls_scf_init_scf 1 4.0 0.000 0.001 28.411 28.412 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.245 27.302 mp_waitall_1 11031 10.9 22.321 25.208 22.321 25.208 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.126 25.150 multiply_cannon_multrec 2664 9.7 8.192 9.070 15.607 17.429 multiply_cannon_sync_h2d 2664 9.7 13.752 15.470 13.752 15.470 make_m2s 222 7.7 0.008 0.011 13.091 13.639 make_images 222 8.7 0.099 0.109 13.069 13.619 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.647 12.446 make_images_data 222 9.7 0.004 0.005 7.646 8.126 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.624 7.031 8.008 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.356 7.636 hybrid_alltoall_any 227 10.6 0.216 1.836 6.559 7.634 dbcsr_mm_accdrv_process_sort 4760 11.4 6.319 7.213 6.319 7.213 calculate_norms 4752 9.8 5.547 6.149 5.547 6.149 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.092 5.209 mp_sum_l 887 5.1 3.109 4.282 3.109 4.282 arnoldi_extremal 4 6.8 0.000 0.000 3.457 3.486 arnoldi_normal_ev 4 7.8 0.001 0.003 3.457 3.486 build_subspace 16 8.4 0.009 0.012 3.357 3.359 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.076 3.345 make_images_sizes 222 9.7 0.000 0.000 0.748 3.325 mp_alltoall_i44 222 10.7 0.747 3.325 0.747 3.325 mp_irecv_dv 6231 10.9 2.058 3.323 2.058 3.323 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.283 3.212 ls_scf_post 1 4.0 0.000 0.001 3.055 3.068 ls_scf_store_result 1 5.0 0.000 0.000 2.883 2.917 dbcsr_special_finalize 555 9.7 0.005 0.006 2.348 2.750 dbcsr_merge_single_wm 555 10.7 0.458 0.588 2.339 2.741 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.387 2.624 make_images_pack 222 9.7 2.202 2.620 2.204 2.622 dbcsr_sort_data 658 11.4 2.139 2.479 2.139 2.479 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.355 2.459 dbcsr_matrix_vector_mult_local 304 10.0 2.057 2.448 2.060 2.450 buffer_matrices_ensure_size 222 8.7 1.757 2.081 1.757 2.081 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.786 1.788 rebuild_ks_matrix 3 7.3 0.000 0.000 1.777 1.779 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.777 1.779 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.518000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 2.125877E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.045 91.568 91.569 qs_energies 1 2.0 0.000 0.001 91.085 91.089 ls_scf 1 3.0 0.000 0.002 89.772 89.776 dbcsr_multiply_generic 111 6.7 0.015 0.019 75.502 75.785 multiply_cannon 111 7.7 0.029 0.040 53.400 57.271 ls_scf_main 1 4.0 0.004 0.050 55.233 55.239 multiply_cannon_loop 111 8.7 0.116 0.122 50.114 53.448 density_matrix_trs4 2 5.0 0.002 0.003 49.421 49.642 ls_scf_init_scf 1 4.0 0.000 0.001 31.042 31.043 mp_waitall_1 9105 10.9 21.050 29.949 21.050 29.949 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.808 29.918 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.394 27.409 multiply_cannon_multrec 1332 9.7 13.072 15.984 22.383 26.405 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.921 20.923 make_m2s 222 7.7 0.006 0.007 15.179 15.767 make_images 222 8.7 1.576 1.971 15.149 15.737 dbcsr_mm_accdrv_process 4041 10.4 0.283 0.448 8.909 10.486 dbcsr_mm_accdrv_process_sort 4041 11.4 8.503 10.038 8.503 10.038 make_images_data 222 9.7 0.004 0.004 8.552 9.413 mp_sum_l 887 5.1 5.623 9.125 5.623 9.125 hybrid_alltoall_any 227 10.6 0.523 2.477 8.018 8.881 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.248 7.588 mp_irecv_dv 3311 11.0 3.227 7.519 3.227 7.519 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.387 7.374 calculate_norms 2376 9.8 5.996 6.679 5.996 6.679 multiply_cannon_sync_h2d 1332 9.7 4.785 6.179 4.785 6.179 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.048 5.302 arnoldi_extremal 4 6.8 0.000 0.000 4.855 4.874 arnoldi_normal_ev 4 7.8 0.001 0.005 4.855 4.874 build_subspace 16 8.4 0.014 0.021 4.592 4.596 ls_scf_post 1 4.0 0.000 0.001 3.496 3.500 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.226 3.455 ls_scf_store_result 1 5.0 0.000 0.000 3.252 3.322 dbcsr_matrix_vector_mult_local 304 10.0 2.745 3.244 2.747 3.246 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.201 3.020 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.650 2.740 make_images_pack 222 9.7 2.022 2.408 2.025 2.410 mp_allgather_i34 111 8.7 0.985 2.336 0.985 2.336 dbcsr_sort_data 436 11.2 1.851 2.120 1.851 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.890 1.893 rebuild_ks_matrix 3 7.3 0.000 0.000 1.877 1.880 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.877 1.880 dbcsr_data_new 4174 10.1 1.611 1.863 1.611 1.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.569000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 2.773737E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.047 94.648 94.649 qs_energies 1 2.0 0.000 0.000 94.049 94.052 ls_scf 1 3.0 0.000 0.000 92.651 92.656 dbcsr_multiply_generic 111 6.7 0.016 0.019 76.985 77.340 ls_scf_main 1 4.0 0.000 0.000 58.026 58.031 multiply_cannon 111 7.7 0.042 0.092 53.238 57.756 multiply_cannon_loop 111 8.7 0.100 0.112 49.581 53.340 density_matrix_trs4 2 5.0 0.002 0.003 52.000 52.131 mp_waitall_1 7281 11.0 23.882 34.079 23.882 34.079 ls_scf_init_scf 1 4.0 0.000 0.000 31.079 31.081 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.725 29.836 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.316 27.327 multiply_cannon_multrec 888 9.7 12.563 15.167 21.180 24.369 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.205 23.432 make_m2s 222 7.7 0.006 0.007 16.883 18.170 make_images 222 8.7 1.975 2.294 16.844 18.131 hybrid_alltoall_any 227 10.6 0.621 2.863 9.115 10.594 make_images_data 222 9.7 0.003 0.004 9.478 10.520 mp_sum_l 887 5.1 5.322 9.618 5.322 9.618 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.415 8.154 9.384 dbcsr_mm_accdrv_process_sort 3754 11.4 7.783 8.969 7.783 8.969 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.122 7.741 multiply_cannon_sync_h2d 888 9.7 5.986 7.485 5.986 7.485 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.820 6.912 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.447 6.700 mp_irecv_dv 2335 11.1 2.432 6.655 2.432 6.655 arnoldi_extremal 4 6.8 0.000 0.000 5.254 5.270 arnoldi_normal_ev 4 7.8 0.001 0.007 5.254 5.269 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.913 5.092 build_subspace 16 8.4 0.014 0.020 4.953 4.961 calculate_norms 1584 9.8 4.302 4.604 4.302 4.604 mp_allgather_i34 111 8.7 1.488 3.858 1.488 3.858 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.501 3.800 dbcsr_matrix_vector_mult_local 304 10.0 2.997 3.568 2.999 3.570 ls_scf_post 1 4.0 0.000 0.000 3.546 3.550 ls_scf_store_result 1 5.0 0.000 0.000 3.286 3.373 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.912 2.996 make_images_sizes 222 9.7 0.000 0.000 1.091 2.151 mp_alltoall_i44 222 10.7 1.091 2.150 1.091 2.150 dbcsr_sort_data 325 11.1 1.874 2.122 1.874 2.122 make_images_pack 222 9.7 1.813 2.094 1.816 2.097 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.033 2.035 rebuild_ks_matrix 3 7.3 0.000 0.000 2.015 2.017 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.015 2.017 dbcsr_data_release 9322 10.9 1.298 2.014 1.298 2.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.649000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2236.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 3.348918E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.077 97.283 97.283 qs_energies 1 2.0 0.000 0.000 96.611 96.616 ls_scf 1 3.0 0.000 0.001 94.967 94.974 dbcsr_multiply_generic 111 6.7 0.017 0.021 78.201 78.473 ls_scf_main 1 4.0 0.000 0.003 58.742 58.744 multiply_cannon 111 7.7 0.052 0.125 51.619 56.191 density_matrix_trs4 2 5.0 0.002 0.003 52.549 52.673 multiply_cannon_loop 111 8.7 0.114 0.124 46.550 49.794 ls_scf_init_scf 1 4.0 0.000 0.002 33.011 33.012 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.647 31.707 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 29.175 29.189 mp_waitall_1 6369 11.0 22.424 28.407 22.424 28.407 multiply_cannon_multrec 1332 9.7 14.222 17.352 22.167 25.376 make_m2s 222 7.7 0.007 0.008 20.872 22.333 make_images 222 8.7 3.143 3.603 20.822 22.286 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.209 17.183 make_images_data 222 9.7 0.004 0.004 11.580 13.236 hybrid_alltoall_any 227 10.6 0.798 3.775 10.891 12.803 dbcsr_mm_accdrv_process 3641 10.4 0.235 0.411 7.594 9.143 dbcsr_mm_accdrv_process_sort 3641 11.4 7.221 8.728 7.221 8.728 mp_sum_l 887 5.1 4.146 7.575 4.146 7.575 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.065 6.081 multiply_cannon_sync_h2d 1332 9.7 5.512 6.059 5.512 6.059 mp_irecv_dv 3229 10.9 2.041 5.985 2.041 5.985 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.147 5.945 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.461 5.844 arnoldi_extremal 4 6.8 0.000 0.000 5.559 5.575 arnoldi_normal_ev 4 7.8 0.001 0.005 5.559 5.575 build_subspace 16 8.4 0.014 0.021 5.210 5.219 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.558 4.770 mp_allgather_i34 111 8.7 2.184 4.558 2.184 4.558 calculate_norms 2376 9.8 4.193 4.515 4.193 4.515 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.720 3.987 dbcsr_matrix_vector_mult_local 304 10.0 3.157 3.650 3.159 3.651 dbcsr_sort_data 658 11.4 3.053 3.260 3.053 3.260 ls_scf_post 1 4.0 0.000 0.000 3.213 3.219 dbcsr_special_finalize 555 9.7 0.006 0.008 2.814 3.119 dbcsr_merge_single_wm 555 10.7 0.536 0.655 2.805 3.111 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.066 3.108 ls_scf_store_result 1 5.0 0.000 0.000 2.956 3.017 dbcsr_data_release 10477 10.7 1.574 2.397 1.574 2.397 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.979 1.981 dbcsr_finalize 304 7.8 0.049 0.061 1.792 1.973 rebuild_ks_matrix 3 7.3 0.000 0.000 1.956 1.957 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.956 1.957 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.283000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 4.680647E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.073 99.261 99.262 qs_energies 1 2.0 0.000 0.000 98.443 98.446 ls_scf 1 3.0 0.000 0.000 96.500 96.508 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.602 77.797 ls_scf_main 1 4.0 0.000 0.000 62.158 62.159 multiply_cannon 111 7.7 0.085 0.148 55.178 60.949 density_matrix_trs4 2 5.0 0.002 0.003 54.859 54.971 multiply_cannon_loop 111 8.7 0.069 0.076 50.554 52.542 mp_waitall_1 5436 11.0 26.056 31.903 26.056 31.903 ls_scf_init_scf 1 4.0 0.000 0.000 30.771 30.776 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.456 29.513 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.300 27.310 multiply_cannon_multrec 444 9.7 14.000 16.456 21.135 23.895 make_m2s 222 7.7 0.004 0.005 17.447 20.033 make_images 222 8.7 3.721 4.420 17.386 19.973 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.980 15.899 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.130 14.276 make_images_data 222 9.7 0.003 0.004 9.740 12.199 hybrid_alltoall_any 227 10.6 0.788 3.762 9.525 11.981 dbcsr_mm_accdrv_process 3003 10.4 0.164 0.336 6.830 7.961 multiply_cannon_sync_h2d 444 9.7 6.446 7.731 6.446 7.731 dbcsr_mm_accdrv_process_sort 3003 11.4 6.515 7.615 6.515 7.615 mp_allgather_i34 111 8.7 2.852 7.026 2.852 7.026 arnoldi_extremal 4 6.8 0.000 0.000 6.042 6.053 arnoldi_normal_ev 4 7.8 0.002 0.005 6.042 6.052 build_subspace 16 8.4 0.015 0.020 5.652 5.662 mp_sum_l 887 5.1 3.033 5.286 3.033 5.286 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.595 4.735 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.680 4.649 mp_irecv_dv 1241 11.2 1.661 4.608 1.661 4.608 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.237 4.433 dbcsr_matrix_vector_mult_local 304 10.0 3.630 4.108 3.632 4.111 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.129 3.914 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.682 3.784 calculate_norms 792 9.8 3.543 3.675 3.543 3.675 ls_scf_post 1 4.0 0.000 0.000 3.571 3.573 ls_scf_store_result 1 5.0 0.000 0.000 3.337 3.396 make_images_sizes 222 9.7 0.000 0.000 1.066 3.350 mp_alltoall_i44 222 10.7 1.066 3.349 1.066 3.349 dbcsr_finalize 304 7.8 0.062 0.078 2.194 2.273 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.109 2.111 dbcsr_merge_all 275 8.9 0.473 0.519 2.044 2.110 rebuild_ks_matrix 3 7.3 0.000 0.000 2.076 2.078 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.000 2.076 2.078 dbcsr_data_release 10123 10.8 1.329 1.991 1.329 1.991 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.262000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3717.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 8.736629E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.095 108.796 108.796 qs_energies 1 2.0 0.000 0.000 107.392 107.414 ls_scf 1 3.0 0.000 0.000 104.466 104.488 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.464 77.625 ls_scf_main 1 4.0 0.000 0.000 66.278 66.279 density_matrix_trs4 2 5.0 0.002 0.003 56.837 56.903 multiply_cannon 111 7.7 0.201 0.401 49.626 51.009 multiply_cannon_loop 111 8.7 0.068 0.071 46.255 47.594 ls_scf_init_scf 1 4.0 0.000 0.000 34.502 34.502 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.854 32.881 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 30.025 30.032 mp_waitall_1 4527 11.1 21.898 25.912 21.898 25.912 make_m2s 222 7.7 0.005 0.005 23.837 24.753 make_images 222 8.7 4.597 4.981 23.731 24.646 multiply_cannon_multrec 444 9.7 17.841 18.748 22.508 23.202 hybrid_alltoall_any 227 10.6 1.662 3.616 12.858 15.662 make_images_data 222 9.7 0.003 0.003 13.007 15.417 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.300 11.120 multiply_cannon_sync_h2d 444 9.7 8.846 8.890 8.846 8.890 arnoldi_extremal 4 6.8 0.000 0.000 7.613 7.620 arnoldi_normal_ev 4 7.8 0.003 0.008 7.613 7.620 build_subspace 16 8.4 0.025 0.035 7.062 7.073 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.550 5.680 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.325 5.419 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.080 5.334 dbcsr_matrix_vector_mult_local 304 10.0 4.899 5.187 4.902 5.189 dbcsr_mm_accdrv_process 1814 10.4 0.255 0.323 4.495 4.638 dbcsr_mm_accdrv_process_sort 1814 11.4 4.195 4.326 4.195 4.326 ls_scf_post 1 4.0 0.000 0.000 3.687 3.708 make_images_sizes 222 9.7 0.000 0.000 1.485 3.644 mp_alltoall_i44 222 10.7 1.484 3.643 1.484 3.643 ls_scf_store_result 1 5.0 0.000 0.000 3.428 3.444 calculate_norms 792 9.8 3.242 3.274 3.242 3.274 mp_allgather_i34 111 8.7 1.017 3.258 1.017 3.258 dbcsr_finalize 304 7.8 0.082 0.089 3.094 3.169 dbcsr_merge_all 275 8.9 0.892 0.921 2.878 2.948 dbcsr_complete_redistribute 5 7.6 1.445 1.474 2.830 2.948 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.895 2.895 dbcsr_data_release 12724 10.6 2.324 2.857 2.324 2.857 mp_sum_l 887 5.1 1.673 2.714 1.673 2.714 matrix_ls_to_qs 2 6.0 0.000 0.000 2.474 2.600 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.543 2.545 dbcsr_sort_data 325 11.1 2.445 2.499 2.445 2.499 rebuild_ks_matrix 3 7.3 0.000 0.000 2.476 2.478 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.476 2.478 dbcsr_new_transposed 4 7.5 0.243 0.252 2.352 2.368 dbcsr_frobenius_norm 74 6.6 2.055 2.127 2.195 2.245 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.206 dbcsr_add_anytype 103 7.2 0.860 0.891 2.132 2.206 mp_alltoall_d11v 48 9.2 2.133 2.189 2.133 2.189 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.796000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6833.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7c12bb00fd46e0ed47181f56d61ed417c5f84a01_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 590.188544E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 813359092. 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 0.040 0.140 273.523 273.524 qs_mol_dyn_low 1 2.0 0.004 0.029 272.315 272.337 qs_forces 5 3.8 0.007 0.017 272.203 272.205 qs_energies 5 4.8 0.001 0.041 268.983 268.998 scf_env_do_scf 5 5.8 0.000 0.008 251.351 251.354 scf_env_do_scf_inner_loop 105 6.6 0.002 0.014 219.497 219.508 qs_scf_new_mos 105 7.6 0.000 0.001 171.952 172.210 qs_scf_loop_do_ot 105 8.6 0.001 0.001 171.951 172.209 ot_scf_mini 105 9.6 0.003 0.004 161.963 162.131 dbcsr_multiply_generic 1445 12.2 0.129 0.137 137.663 138.422 multiply_cannon 1445 13.2 0.274 0.283 116.716 118.757 multiply_cannon_loop 1445 14.2 2.395 2.513 114.317 116.403 velocity_verlet 4 3.0 0.001 0.006 113.935 113.936 qs_ot_get_p 112 10.4 0.001 0.001 70.208 70.500 ot_mini 105 10.6 0.001 0.001 61.597 61.720 qs_ot_p2m_diag 40 11.0 0.020 0.032 58.320 58.429 cp_dbcsr_syevd 40 12.0 0.002 0.003 54.808 54.810 cp_fm_syevd 40 13.0 0.000 0.002 48.754 48.903 mp_waitall_1 488190 16.1 36.588 45.035 36.588 45.035 multiply_cannon_multrec 69360 15.2 31.393 36.482 39.192 44.516 cp_fm_redistribute_end 40 14.0 21.676 43.238 21.685 43.244 cp_fm_syevd_base 40 14.0 21.546 43.113 21.546 43.113 qs_ot_get_derivative 55 11.6 0.001 0.006 39.896 40.047 multiply_cannon_metrocomm3 69360 15.2 0.192 0.201 25.600 35.248 multiply_cannon_sync_h2d 69360 15.2 30.282 34.374 30.282 34.374 rebuild_ks_matrix 110 8.4 0.000 0.000 31.839 32.059 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.016 31.839 32.059 init_scf_loop 7 6.6 0.000 0.006 31.805 31.807 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.281 29.477 prepare_preconditioner 7 7.6 0.000 0.001 26.400 26.430 make_preconditioner 7 8.6 0.000 0.002 26.400 26.430 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.046 23.416 apply_single 62 13.6 0.000 0.000 23.046 23.416 qs_rho_update_rho_low 110 7.6 0.001 0.001 22.308 22.732 calculate_rho_elec 110 8.6 0.030 0.033 22.307 22.732 ot_new_cg_direction 55 11.6 0.001 0.001 21.039 21.041 rs_pw_transfer 690 11.5 0.010 0.012 17.283 18.310 make_full_inverse_cholesky 7 9.6 0.000 0.000 18.157 18.233 density_rs2pw 110 9.6 0.006 0.009 15.948 17.011 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.846 15.068 init_scf_run 5 5.8 0.000 0.000 14.838 14.839 scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.838 14.839 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.222 14.324 pw_transfer 1645 12.4 0.086 0.116 13.171 13.454 mp_sum_l 4764 12.2 12.495 13.357 12.495 13.357 fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.026 13.316 cp_fm_cholesky_invert 7 10.6 12.560 12.581 12.560 12.581 calculate_dm_sparse 110 9.5 0.000 0.001 11.572 11.751 fft_wrap_pw1pw2_240 915 15.0 1.234 1.332 10.915 11.177 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.996 11.077 qs_vxc_create 110 10.4 0.002 0.004 10.899 10.955 check_diag 80 13.5 8.586 8.858 10.779 10.929 sum_up_and_integrate 60 10.3 0.028 0.031 10.839 10.850 integrate_v_rspace 60 11.3 0.001 0.003 10.811 10.823 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 10.038 10.056 acc_transpose_blocks 69360 15.2 0.366 0.383 9.340 9.771 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.541 9.620 calculate_first_density_matrix 1 7.0 0.000 0.003 9.583 9.599 fft3d_pb 915 16.0 2.400 2.652 8.931 9.202 make_m2s 2890 13.2 0.079 0.087 8.021 8.617 make_images 2890 14.2 0.240 0.259 7.912 8.506 dbcsr_mm_accdrv_process 154766 15.8 4.098 4.257 7.670 8.430 multiply_cannon_metrocomm1 69360 15.2 0.091 0.097 4.642 8.325 make_full_single_inverse 7 9.6 0.001 0.001 7.875 7.905 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.512 7.761 acc_transpose_blocks_kernels 69360 16.2 0.860 0.900 7.388 7.747 xc_vxc_pw_create 60 11.3 0.039 0.049 7.394 7.450 jit_kernel_transpose 5 15.0 6.529 6.862 6.529 6.862 potential_pw2rs 60 12.3 0.003 0.004 6.729 6.798 xc_pw_derive 510 13.4 0.006 0.007 6.606 6.676 mp_alltoall_z22v 2340 17.7 5.990 6.390 5.990 6.390 rs_pw_transfer_RS2PW_30 110 11.6 1.595 1.683 5.918 6.319 mp_sendrecv_dv 168740 12.6 5.552 5.729 5.552 5.729 mp_waitany 7680 13.5 4.494 5.605 4.494 5.605 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=273.524000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.800000, yerr=2.993326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 7c12bb00fd46e0ed47181f56d61ed417c5f84a01 Summary: empty Status: OK