=== 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: f5e83b72aa117c028b9b33c71d4f6089f56f69a0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/01 job id: 41833942 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/02 job id: 41833943 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/03 job id: 41833944 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/04 job id: 41833945 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/05 job id: 41833946 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/06 job id: 41833947 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/07 job id: 41833948 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/08 job id: 41833949 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/09 job id: 41833950 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/10 job id: 41833951 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/11 job id: 41833952 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/12 job id: 41833953 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/13 job id: 41833954 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/14 job id: 41833955 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/15 job id: 41833956 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/16 job id: 41833958 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/17 job id: 41833959 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/18 job id: 41833960 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/19 job id: 41833961 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/20 job id: 41833962 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/21 job id: 41833963 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/22 job id: 41833964 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/23 job id: 41833965 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/24 job id: 41833966 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/25 job id: 41833967 --- 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/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/26 job id: 41833968 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.039 133.615 133.616 farming_run 1 2.0 133.066 133.068 133.579 133.582 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.456067E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.026 115.765 115.765 qs_energies 1 2.0 0.000 0.000 115.490 115.492 mp2_main 1 3.0 0.000 0.000 113.515 113.516 mp2_gpw_main 1 4.0 0.020 0.026 112.627 112.629 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.844 94.208 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.607 55.970 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 41.926 47.269 get_2c_integrals 1 6.0 0.001 0.018 37.404 38.066 integrate_v_rspace 273 8.0 0.436 0.450 25.173 30.302 pw_transfer 6555 10.6 0.376 0.392 27.493 28.208 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.147 26.699 grid_integrate_task_list 273 9.0 20.978 26.626 20.978 26.626 fft_wrap_pw1pw2_100 2178 12.4 1.213 1.392 23.717 24.264 compute_2c_integrals 1 7.0 0.003 0.003 19.820 19.820 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.014 19.487 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.447 19.011 19.484 rpa_ri_compute_en 1 5.0 0.000 0.000 18.673 18.914 cp_fm_cholesky_decompose 12 8.2 17.565 18.260 17.565 18.260 cholesky_decomp 1 7.0 0.000 0.000 16.439 17.125 fft3d_s 5443 13.4 16.218 16.672 16.239 16.693 ao_to_mo_and_store_B_mult_1 272 7.0 10.863 15.594 10.863 15.594 calculate_wavefunction 272 8.0 5.507 5.650 12.662 13.263 rpa_num_int 1 6.0 0.001 0.020 10.605 10.614 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.535 10.549 calc_mat_Q 8 8.0 0.000 0.000 9.355 9.450 contract_S_to_Q 8 9.0 0.000 0.000 8.779 8.869 calc_potential_gpw 544 9.5 0.005 0.006 8.302 8.674 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.002 0.002 8.282 8.605 potential_pw2rs 545 10.0 0.107 0.109 7.724 8.460 parallel_gemm_fm 14 9.1 0.000 0.000 8.364 8.433 parallel_gemm_fm_cosma 14 10.1 8.364 8.432 8.364 8.432 collocate_single_gaussian 272 10.0 0.040 0.042 7.522 7.771 create_integ_mat 1 6.0 0.014 0.027 7.610 7.620 array2fm 1 7.0 0.000 0.000 6.658 7.069 pw_scatter_s 2720 13.7 4.444 4.621 4.444 4.621 pw_gather_s 2722 13.2 3.908 4.311 3.908 4.311 array2fm_buffer_send 1 8.0 3.024 3.158 3.024 3.158 pw_poisson_solve 545 10.5 1.134 1.183 2.185 2.347 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.627778, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2729.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.038 404.724 404.725 farming_run 1 2.0 403.958 403.994 404.686 404.689 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.223197E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 10327281. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 210.127 210.127 qs_energies 1 2.0 0.000 0.000 209.855 209.862 scf_env_do_scf 1 3.0 0.000 0.000 106.785 106.786 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.864 105.876 rebuild_ks_matrix 4 6.0 0.000 0.000 105.727 105.736 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 105.727 105.736 hfx_ks_matrix 4 8.0 0.001 0.001 105.355 105.358 integrate_four_center 4 9.0 0.144 0.460 105.354 105.358 mp2_main 1 3.0 0.000 0.000 102.781 102.788 mp2_gpw_main 1 4.0 0.031 0.044 101.877 101.884 integrate_four_center_main 4 10.0 0.108 0.551 96.803 99.918 integrate_four_center_bin 266 11.0 96.694 99.916 96.694 99.916 init_scf_loop 1 4.0 0.000 0.000 92.390 92.392 mp2_ri_gpw_compute_in 1 5.0 0.070 0.134 75.050 76.150 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.004 54.555 55.658 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.158 42.120 47.432 integrate_v_rspace 95 8.0 0.397 0.567 28.478 33.781 pw_transfer 2240 10.6 0.145 0.166 29.884 30.302 ao_to_mo_and_store_B_mult_1 91 7.0 10.751 29.403 10.751 29.403 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.891 29.297 grid_integrate_task_list 95 9.0 23.763 29.226 23.763 29.226 mp2_ri_gpw_compute_en 1 5.0 0.055 0.065 26.678 28.405 fft_wrap_pw1pw2_100 730 12.4 1.274 1.428 26.621 26.978 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.826 1.916 24.937 24.948 get_2c_integrals 1 6.0 0.000 0.003 20.379 20.427 compute_2c_integrals 1 7.0 0.003 0.005 19.356 19.359 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.895 19.225 mp2_eri_2c_integrate_gpw 1 9.0 1.744 1.859 18.893 19.223 fft3d_s 1823 13.4 18.435 18.746 18.448 18.758 scf_env_do_scf_inner_loop 4 4.0 0.003 0.139 14.394 14.395 calculate_wavefunction 91 8.0 2.030 2.059 9.753 10.025 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.580 8.785 9.476 potential_pw2rs 186 10.0 0.034 0.037 8.636 9.187 local_gemm 172 8.0 8.230 8.902 8.230 8.902 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.238 8.534 mp2_ri_gpw_compute_en_comm 22 7.0 0.514 0.535 7.937 8.273 collocate_single_gaussian 91 10.0 0.048 0.309 7.912 8.238 calc_potential_gpw 182 9.5 0.002 0.002 7.916 8.110 mp2_ri_gpw_compute_en_ener 172 7.0 6.344 6.435 6.344 6.435 mp_sendrecv_dm3 2068 8.0 5.934 6.312 5.934 6.312 mp_sync 38 10.4 3.254 5.553 3.254 5.553 pw_gather_s 912 13.2 4.892 5.365 4.892 5.365 pw_scatter_s 910 13.7 3.925 4.265 3.925 4.265 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.871731, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 449.626112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 1456739. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 52.632 52.633 qs_mol_dyn_low 1 2.0 0.003 0.003 52.418 52.425 qs_forces 11 3.9 0.002 0.002 52.356 52.357 qs_energies 11 4.9 0.001 0.002 50.860 50.878 scf_env_do_scf 11 5.9 0.001 0.001 44.671 44.672 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 42.552 42.553 dbcsr_multiply_generic 2286 12.5 0.092 0.098 34.013 34.453 qs_scf_new_mos 108 7.5 0.000 0.001 32.385 32.700 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.385 32.699 ot_scf_mini 108 9.5 0.002 0.002 30.701 30.900 multiply_cannon 2286 13.5 0.186 0.194 26.341 27.955 multiply_cannon_loop 2286 14.5 1.496 1.579 25.594 27.224 velocity_verlet 10 3.0 0.002 0.002 26.458 26.459 ot_mini 108 10.5 0.001 0.001 19.661 19.904 qs_ot_get_derivative 108 11.5 0.001 0.001 16.681 16.871 mp_waitall_1 267858 16.1 9.089 15.400 9.089 15.400 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 6.203 13.469 multiply_cannon_multrec 54864 15.5 4.171 6.368 7.627 11.005 rebuild_ks_matrix 119 8.3 0.000 0.000 7.960 8.130 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.960 8.130 multiply_cannon_sync_h2d 54864 15.5 5.818 7.586 5.818 7.586 mp_sum_l 7207 12.9 5.599 7.304 5.599 7.304 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.008 7.157 qs_ot_get_p 119 10.4 0.001 0.001 6.355 6.646 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.806 6.235 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.326 5.451 init_scf_run 11 5.9 0.000 0.001 4.955 4.955 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.955 4.955 dbcsr_mm_accdrv_process 76910 16.1 1.178 1.819 3.378 4.717 sum_up_and_integrate 119 10.3 0.013 0.016 4.609 4.616 integrate_v_rspace 119 11.3 0.002 0.003 4.596 4.603 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.185 4.280 calculate_rho_elec 119 8.7 0.011 0.016 4.185 4.279 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 1.862 3.531 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.479 3.520 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.915 3.115 apply_single 119 13.6 0.000 0.000 2.915 3.114 calculate_dm_sparse 119 9.5 0.000 0.000 2.924 3.053 rs_pw_transfer 974 11.9 0.012 0.013 2.911 3.030 jit_kernel_multiply 13 15.8 2.139 2.814 2.139 2.814 calculate_first_density_matrix 1 7.0 0.000 0.000 2.750 2.753 ot_diis_step 108 11.5 0.006 0.006 2.694 2.695 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.685 2.686 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.483 2.538 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.532 2.535 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.445 2.446 cp_fm_redistribute_end 50 14.0 2.220 2.421 2.225 2.424 density_rs2pw 119 9.7 0.004 0.004 2.312 2.411 acc_transpose_blocks 54864 15.5 0.225 0.242 1.888 2.394 cp_fm_diag_elpa_base 50 14.0 0.196 2.374 0.197 2.383 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.259 2.315 grid_integrate_task_list 119 12.3 2.040 2.170 2.040 2.170 wfi_extrapolate 11 7.9 0.001 0.001 2.147 2.147 init_scf_loop 11 6.9 0.000 0.000 2.101 2.102 potential_pw2rs 119 12.3 0.004 0.004 1.950 1.965 mp_sum_d 4129 12.0 1.318 1.897 1.318 1.897 make_m2s 4572 13.5 0.053 0.055 1.773 1.823 pw_transfer 1439 11.6 0.051 0.055 1.736 1.811 make_images 4572 14.5 0.132 0.138 1.691 1.742 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.661 1.737 mp_alltoall_d11v 2130 13.8 1.326 1.526 1.326 1.526 fft3d_ps 1201 14.6 0.354 0.460 1.440 1.515 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.406 1.429 mp_waitany 12084 13.8 1.249 1.394 1.249 1.394 grid_collocate_task_list 119 9.7 1.289 1.363 1.289 1.363 fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.268 1.342 acc_transpose_blocks_kernels 54864 16.5 0.251 0.379 0.900 1.252 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.735 1.108 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.633000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=428.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 486.596608E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1364813. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.102 0.239 40.024 40.026 qs_mol_dyn_low 1 2.0 0.004 0.005 39.366 39.549 qs_forces 11 3.9 0.014 0.030 39.119 39.122 qs_energies 11 4.9 0.011 0.040 37.366 37.372 scf_env_do_scf 11 5.9 0.001 0.001 32.002 32.003 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 29.349 29.350 dbcsr_multiply_generic 2286 12.5 0.100 0.106 21.755 22.114 qs_scf_new_mos 108 7.5 0.001 0.001 20.156 20.407 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.156 20.406 ot_scf_mini 108 9.5 0.003 0.005 19.247 19.421 velocity_verlet 10 3.0 0.002 0.002 18.456 18.460 multiply_cannon 2286 13.5 0.209 0.220 16.453 17.987 multiply_cannon_loop 2286 14.5 0.904 0.989 15.313 16.868 ot_mini 108 10.5 0.001 0.002 12.063 12.297 mp_waitall_1 217478 16.2 6.268 11.517 6.268 11.517 qs_ot_get_derivative 108 11.5 0.001 0.002 9.597 9.771 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.144 9.482 multiply_cannon_multrec 27432 15.5 1.970 4.608 5.976 8.837 rebuild_ks_matrix 119 8.3 0.000 0.000 7.295 7.435 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.025 7.294 7.435 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.444 6.574 dbcsr_mm_accdrv_process 47894 16.0 3.141 5.322 3.937 6.006 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.652 4.709 qs_ot_get_p 119 10.4 0.001 0.001 4.348 4.578 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.263 4.360 apply_single 119 13.6 0.000 0.000 3.263 4.360 sum_up_and_integrate 119 10.3 0.026 0.029 4.311 4.317 integrate_v_rspace 119 11.3 0.003 0.004 4.285 4.293 mp_sum_l 7207 12.9 2.309 4.265 2.309 4.265 init_scf_run 11 5.9 0.000 0.001 3.993 3.994 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.993 3.994 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.728 3.765 calculate_rho_elec 119 8.7 0.021 0.024 3.728 3.764 multiply_cannon_sync_h2d 27432 15.5 2.201 2.890 2.201 2.890 rs_pw_transfer 974 11.9 0.010 0.011 2.786 2.876 make_m2s 4572 13.5 0.052 0.054 2.588 2.806 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.773 2.791 make_images 4572 14.5 0.201 0.240 2.502 2.717 init_scf_loop 11 6.9 0.000 0.002 2.631 2.636 calculate_first_density_matrix 1 7.0 0.001 0.002 2.476 2.478 ot_diis_step 108 11.5 0.013 0.015 2.416 2.417 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.335 2.337 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.152 2.243 calculate_dm_sparse 119 9.5 0.000 0.001 2.143 2.219 density_rs2pw 119 9.7 0.004 0.004 2.084 2.148 potential_pw2rs 119 12.3 0.006 0.007 2.047 2.060 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.966 1.968 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.951 1.954 cp_fm_redistribute_end 50 14.0 1.619 1.936 1.623 1.939 grid_integrate_task_list 119 12.3 1.823 1.919 1.823 1.919 cp_fm_diag_elpa_base 50 14.0 0.306 1.871 0.314 1.902 jit_kernel_multiply 9 16.2 0.746 1.859 0.746 1.859 pw_transfer 1439 11.6 0.063 0.067 1.809 1.841 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.742 1.781 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.720 1.754 prepare_preconditioner 11 7.9 0.000 0.000 1.623 1.649 make_preconditioner 11 8.9 0.000 0.001 1.623 1.649 make_images_data 4572 15.5 0.045 0.052 1.183 1.589 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.516 1.573 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.020 1.518 acc_transpose_blocks 27432 15.5 0.107 0.112 1.210 1.516 wfi_extrapolate 11 7.9 0.002 0.003 1.465 1.466 fft3d_ps 1201 14.6 0.496 0.549 1.427 1.458 mp_alltoall_d11v 2130 13.8 1.255 1.390 1.255 1.390 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.358 1.365 fft_wrap_pw1pw2_140 487 13.2 0.076 0.085 1.326 1.361 mp_allgather_i34 2286 14.5 0.582 1.335 0.582 1.335 grid_collocate_task_list 119 9.7 1.241 1.325 1.241 1.325 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.183 1.231 mp_sum_d 4129 12.0 0.640 1.099 0.640 1.099 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 0.993 0.995 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.909 0.923 acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 0.680 0.895 make_images_sizes 4572 15.5 0.005 0.005 0.593 0.865 mp_alltoall_i44 4572 16.5 0.588 0.860 0.588 0.860 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.609 0.808 0.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.026000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.526623 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 522.694656E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 32.821 32.822 qs_mol_dyn_low 1 2.0 0.003 0.003 32.586 32.594 qs_forces 11 3.9 0.002 0.002 32.351 32.352 qs_energies 11 4.9 0.001 0.001 30.784 30.788 scf_env_do_scf 11 5.9 0.000 0.001 25.570 25.570 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.926 22.926 dbcsr_multiply_generic 2286 12.5 0.092 0.093 16.916 17.000 velocity_verlet 10 3.0 0.001 0.002 15.535 15.542 qs_scf_new_mos 108 7.5 0.001 0.001 14.842 14.864 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.841 14.863 multiply_cannon 2286 13.5 0.194 0.201 13.596 14.339 ot_scf_mini 108 9.5 0.002 0.002 14.123 14.135 multiply_cannon_loop 2286 14.5 0.641 0.668 12.802 13.573 ot_mini 108 10.5 0.001 0.001 8.788 8.799 multiply_cannon_multrec 18288 15.5 1.939 2.975 7.012 7.428 qs_ot_get_derivative 108 11.5 0.001 0.001 7.290 7.303 rebuild_ks_matrix 119 8.3 0.000 0.000 6.404 6.431 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.404 6.431 dbcsr_mm_accdrv_process 38222 16.0 3.941 5.643 4.989 5.803 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.662 5.687 mp_waitall_1 169478 16.3 3.053 4.144 3.053 4.144 sum_up_and_integrate 119 10.3 0.031 0.032 4.035 4.040 integrate_v_rspace 119 11.3 0.002 0.003 4.004 4.013 init_scf_run 11 5.9 0.000 0.001 3.973 3.973 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.973 3.973 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.794 3.400 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.299 3.302 calculate_rho_elec 119 8.7 0.030 0.031 3.298 3.302 qs_ot_get_p 119 10.4 0.001 0.001 3.154 3.169 calculate_first_density_matrix 1 7.0 0.000 0.000 2.727 2.728 init_scf_loop 11 6.9 0.000 0.000 2.626 2.627 rs_pw_transfer 974 11.9 0.010 0.010 2.384 2.481 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.421 2.373 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.016 2.343 apply_single 119 13.6 0.000 0.000 2.015 2.343 jit_kernel_multiply 10 15.8 0.998 2.158 0.998 2.158 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.054 2.059 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.042 2.043 make_m2s 4572 13.5 0.044 0.045 1.865 2.017 calculate_dm_sparse 119 9.5 0.000 0.000 1.963 1.975 density_rs2pw 119 9.7 0.004 0.004 1.890 1.974 make_images 4572 14.5 0.190 0.201 1.781 1.931 grid_integrate_task_list 119 12.3 1.800 1.911 1.800 1.911 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.903 1.910 prepare_preconditioner 11 7.9 0.000 0.000 1.834 1.837 make_preconditioner 11 8.9 0.000 0.000 1.834 1.837 potential_pw2rs 119 12.3 0.007 0.009 1.802 1.808 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.781 1.781 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.679 1.768 pw_transfer 1439 11.6 0.063 0.066 1.741 1.750 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.650 1.661 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.583 1.591 multiply_cannon_sync_h2d 18288 15.5 1.404 1.577 1.404 1.577 acc_transpose_blocks 18288 15.5 0.075 0.076 1.533 1.565 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.528 1.528 cp_fm_redistribute_end 50 14.0 1.134 1.506 1.136 1.507 ot_diis_step 108 11.5 0.011 0.011 1.479 1.479 cp_fm_diag_elpa_base 50 14.0 0.354 1.438 0.369 1.479 mp_sum_l 7207 12.9 1.069 1.412 1.069 1.412 fft3d_ps 1201 14.6 0.505 0.526 1.337 1.350 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.337 1.341 grid_collocate_task_list 119 9.7 1.204 1.299 1.204 1.299 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.286 1.297 wfi_extrapolate 11 7.9 0.001 0.001 1.199 1.199 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 1.096 1.125 make_images_data 4572 15.5 0.045 0.049 0.828 1.001 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 0.929 0.930 jit_kernel_transpose 5 15.6 0.887 0.912 0.887 0.912 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.883 0.905 hybrid_alltoall_any 4725 16.4 0.054 0.113 0.711 0.901 mp_alltoall_d11v 2130 13.8 0.729 0.860 0.729 0.860 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.812 0.814 cp_fm_cholesky_invert 11 10.9 0.804 0.809 0.804 0.809 mp_alltoall_z22v 1201 16.6 0.672 0.735 0.672 0.735 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.647 0.719 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.822000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.636364, yerr=2.496278 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 542.732288E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.121 35.672 35.673 qs_mol_dyn_low 1 2.0 0.004 0.006 35.112 35.127 qs_forces 11 3.9 0.002 0.003 35.043 35.044 qs_energies 11 4.9 0.002 0.005 33.308 33.313 scf_env_do_scf 11 5.9 0.001 0.001 27.961 27.962 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.398 24.401 dbcsr_multiply_generic 2286 12.5 0.099 0.101 18.221 18.328 velocity_verlet 10 3.0 0.001 0.002 17.835 17.837 qs_scf_new_mos 108 7.5 0.001 0.001 16.228 16.289 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.227 16.288 ot_scf_mini 108 9.5 0.003 0.004 15.290 15.344 multiply_cannon 2286 13.5 0.225 0.277 14.538 14.963 multiply_cannon_loop 2286 14.5 0.937 0.968 13.560 13.982 ot_mini 108 10.5 0.001 0.001 9.375 9.442 multiply_cannon_multrec 27432 15.5 2.336 3.045 8.630 8.941 dbcsr_mm_accdrv_process 47916 15.9 5.162 7.497 6.199 7.720 qs_ot_get_derivative 108 11.5 0.001 0.001 7.536 7.591 rebuild_ks_matrix 119 8.3 0.000 0.000 6.523 6.573 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.522 6.573 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.780 5.824 init_scf_run 11 5.9 0.000 0.001 3.964 3.965 scf_env_initial_rho_setup 11 6.9 0.008 0.056 3.964 3.964 sum_up_and_integrate 119 10.3 0.035 0.040 3.802 3.817 integrate_v_rspace 119 11.3 0.003 0.003 3.767 3.778 qs_rho_update_rho_low 119 7.7 0.002 0.009 3.532 3.575 calculate_rho_elec 119 8.7 0.040 0.046 3.530 3.575 init_scf_loop 11 6.9 0.000 0.002 3.540 3.553 qs_ot_get_p 119 10.4 0.001 0.001 3.372 3.452 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.793 3.170 mp_waitall_1 145218 16.4 2.223 2.871 2.223 2.871 prepare_preconditioner 11 7.9 0.000 0.000 2.630 2.638 make_preconditioner 11 8.9 0.000 0.001 2.630 2.638 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.051 2.602 apply_single 119 13.6 0.000 0.000 2.051 2.602 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.232 2.564 rs_pw_transfer 974 11.9 0.009 0.010 2.294 2.473 make_m2s 4572 13.5 0.053 0.054 2.234 2.378 calculate_first_density_matrix 1 7.0 0.002 0.015 2.343 2.346 make_images 4572 14.5 0.272 0.331 2.127 2.271 calculate_dm_sparse 119 9.5 0.000 0.000 2.071 2.123 density_rs2pw 119 9.7 0.003 0.004 1.950 2.117 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.000 2.010 jit_kernel_multiply 10 15.9 0.978 2.001 0.978 2.001 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.938 1.965 grid_integrate_task_list 119 12.3 1.833 1.912 1.833 1.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.836 1.837 ot_diis_step 108 11.5 0.012 0.015 1.793 1.794 pw_transfer 1439 11.6 0.063 0.066 1.715 1.745 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.686 1.686 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.656 1.676 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.625 1.659 mp_sum_l 7207 12.9 1.096 1.647 1.096 1.647 potential_pw2rs 119 12.3 0.009 0.009 1.596 1.599 acc_transpose_blocks 27432 15.5 0.111 0.114 1.485 1.515 grid_collocate_task_list 119 9.7 1.246 1.490 1.246 1.490 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.443 1.444 cp_fm_redistribute_end 50 14.0 0.950 1.416 0.952 1.417 cp_fm_diag_elpa_base 50 14.0 0.442 1.351 0.463 1.393 fft_wrap_pw1pw2_140 487 13.2 0.085 0.094 1.299 1.332 fft3d_ps 1201 14.6 0.529 0.581 1.305 1.331 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.781 1.325 wfi_extrapolate 11 7.9 0.001 0.002 1.316 1.317 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.254 1.264 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.112 1.130 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.120 1.122 cp_fm_upper_to_full 72 13.5 0.806 1.120 0.806 1.120 dbcsr_complete_redistribute 329 12.2 0.118 0.143 0.802 1.076 multiply_cannon_sync_h2d 27432 15.5 0.997 1.063 0.997 1.063 make_images_data 4572 15.5 0.045 0.049 0.866 1.028 mp_alltoall_d11v 2130 13.8 0.782 0.941 0.782 0.941 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.738 0.930 acc_transpose_blocks_kernels 27432 16.5 0.267 0.274 0.861 0.883 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.796 0.874 rs_pw_transfer_RS2PW_140 130 11.5 0.108 0.113 0.687 0.868 mp_waitany 7280 13.7 0.690 0.857 0.690 0.857 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.585 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.832 0.837 cp_fm_cholesky_invert 11 10.9 0.810 0.813 0.810 0.813 mp_alltoall_i22 627 13.8 0.451 0.751 0.451 0.751 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.673000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=515.181818, yerr=2.979267 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 601.808896E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.040 31.456 31.456 qs_mol_dyn_low 1 2.0 0.003 0.003 31.272 31.280 qs_forces 11 3.9 0.002 0.002 31.175 31.176 qs_energies 11 4.9 0.001 0.001 29.438 29.441 scf_env_do_scf 11 5.9 0.000 0.001 23.755 23.755 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.822 20.822 velocity_verlet 10 3.0 0.002 0.002 15.687 15.692 dbcsr_multiply_generic 2286 12.5 0.095 0.097 13.998 14.087 qs_scf_new_mos 108 7.5 0.001 0.001 12.645 12.675 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.644 12.674 ot_scf_mini 108 9.5 0.002 0.002 11.928 11.956 multiply_cannon 2286 13.5 0.232 0.237 10.762 11.354 multiply_cannon_loop 2286 14.5 0.332 0.343 9.688 9.912 ot_mini 108 10.5 0.001 0.001 6.481 6.520 multiply_cannon_multrec 9144 15.5 1.592 1.902 6.151 6.487 rebuild_ks_matrix 119 8.3 0.000 0.000 6.191 6.222 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.190 6.222 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.536 5.566 qs_ot_get_derivative 108 11.5 0.001 0.001 5.072 5.101 dbcsr_mm_accdrv_process 12550 15.8 3.170 4.236 4.459 4.609 init_scf_run 11 5.9 0.000 0.001 4.183 4.183 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.183 4.183 sum_up_and_integrate 119 10.3 0.038 0.042 3.876 3.881 integrate_v_rspace 119 11.3 0.003 0.003 3.838 3.843 qs_ot_get_p 119 10.4 0.001 0.001 3.496 3.543 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.517 3.526 calculate_rho_elec 119 8.7 0.059 0.061 3.516 3.525 mp_waitall_1 121218 16.5 2.633 3.162 2.633 3.162 calculate_first_density_matrix 1 7.0 0.000 0.000 2.910 2.910 init_scf_loop 11 6.9 0.000 0.000 2.907 2.909 calculate_dm_sparse 119 9.5 0.000 0.000 2.493 2.514 make_m2s 4572 13.5 0.034 0.035 2.181 2.459 make_images 4572 14.5 0.268 0.305 2.092 2.369 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.274 2.276 rs_pw_transfer 974 11.9 0.008 0.008 2.106 2.228 jit_kernel_multiply 10 15.7 1.252 2.208 1.252 2.208 prepare_preconditioner 11 7.9 0.000 0.000 2.112 2.119 make_preconditioner 11 8.9 0.000 0.000 2.112 2.118 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.051 2.052 density_rs2pw 119 9.7 0.003 0.004 1.903 2.024 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.985 2.015 grid_integrate_task_list 119 12.3 1.860 1.911 1.860 1.911 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.893 1.899 pw_transfer 1439 11.6 0.064 0.065 1.850 1.859 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.757 1.788 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.759 1.767 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.688 1.689 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.658 1.661 potential_pw2rs 119 12.3 0.010 0.011 1.624 1.629 cp_fm_redistribute_end 50 14.0 0.824 1.618 0.827 1.621 cp_fm_diag_elpa_base 50 14.0 0.745 1.524 0.791 1.584 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.481 1.490 fft3d_ps 1201 14.6 0.537 0.550 1.426 1.433 ot_diis_step 108 11.5 0.013 0.015 1.386 1.386 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.356 1.368 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.349 1.365 grid_collocate_task_list 119 9.7 1.278 1.347 1.278 1.347 make_images_data 4572 15.5 0.039 0.042 1.004 1.323 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.939 1.290 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.241 1.278 apply_single 119 13.6 0.000 0.000 1.240 1.278 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.232 1.234 acc_transpose_blocks 9144 15.5 0.039 0.040 1.222 1.232 wfi_extrapolate 11 7.9 0.001 0.001 1.221 1.221 cp_fm_cholesky_invert 11 10.9 1.115 1.120 1.115 1.120 mp_alltoall_d11v 2130 13.8 0.961 1.009 0.961 1.009 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.981 0.990 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.614 0.932 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.920 mp_allgather_i34 2286 14.5 0.403 0.907 0.403 0.907 jit_kernel_transpose 5 15.6 0.865 0.873 0.865 0.873 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.844 0.853 mp_alltoall_z22v 1201 16.6 0.762 0.793 0.762 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.779 0.782 mp_sum_l 7207 12.9 0.626 0.780 0.626 0.780 multiply_cannon_sync_h2d 9144 15.5 0.705 0.772 0.705 0.772 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.385 0.761 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.686 0.733 dbcsr_complete_redistribute 329 12.2 0.163 0.173 0.687 0.722 make_images_sizes 4572 15.5 0.005 0.005 0.494 0.719 mp_alltoall_i44 4572 16.5 0.489 0.715 0.489 0.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.456000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.636364, yerr=7.189294 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 735.252480E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.042 42.802 42.803 qs_mol_dyn_low 1 2.0 0.003 0.003 42.521 42.528 qs_forces 11 3.9 0.002 0.003 42.455 42.457 qs_energies 11 4.9 0.001 0.001 40.483 40.486 scf_env_do_scf 11 5.9 0.001 0.001 34.664 34.664 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.340 26.342 velocity_verlet 10 3.0 0.002 0.002 23.864 23.870 dbcsr_multiply_generic 2286 12.5 0.099 0.101 18.300 18.572 qs_scf_new_mos 108 7.5 0.001 0.001 17.070 17.171 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.070 17.170 ot_scf_mini 108 9.5 0.002 0.002 15.948 16.055 multiply_cannon 2286 13.5 0.307 0.311 13.807 15.103 multiply_cannon_loop 2286 14.5 0.345 0.350 12.453 13.801 ot_mini 108 10.5 0.001 0.001 9.488 9.616 multiply_cannon_multrec 9144 15.5 3.343 4.694 8.602 9.032 init_scf_loop 11 6.9 0.000 0.000 8.292 8.297 qs_ot_get_derivative 108 11.5 0.001 0.001 7.391 7.497 prepare_preconditioner 11 7.9 0.000 0.000 7.348 7.362 make_preconditioner 11 8.9 0.000 0.000 7.348 7.362 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.864 7.232 rebuild_ks_matrix 119 8.3 0.000 0.000 7.061 7.206 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.061 7.205 dbcsr_mm_accdrv_process 12550 15.8 4.030 5.323 5.135 6.775 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.385 6.517 cp_fm_upper_to_full 72 14.2 3.225 4.646 3.225 4.646 mp_waitall_1 97218 16.6 2.969 4.045 2.969 4.045 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.865 3.872 calculate_rho_elec 119 8.7 0.118 0.121 3.865 3.871 sum_up_and_integrate 119 10.3 0.065 0.066 3.849 3.857 integrate_v_rspace 119 11.3 0.003 0.003 3.785 3.792 qs_ot_get_p 119 10.4 0.001 0.001 3.616 3.765 init_scf_run 11 5.9 0.000 0.001 3.649 3.649 scf_env_initial_rho_setup 11 6.9 0.017 0.033 3.649 3.649 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.612 3.300 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.093 2.926 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.499 2.756 apply_single 119 13.6 0.000 0.000 2.499 2.756 make_m2s 4572 13.5 0.037 0.037 2.531 2.751 make_images 4572 14.5 0.353 0.386 2.412 2.631 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.731 2.556 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.369 2.335 mp_alltoall_i22 627 13.8 1.458 2.326 1.458 2.326 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.479 2.297 qs_ot_p2m_diag 50 11.0 0.042 0.043 2.232 2.235 mp_sum_l 7207 12.9 1.424 2.226 1.424 2.226 calculate_dm_sparse 119 9.5 0.000 0.000 2.187 2.210 pw_transfer 1439 11.6 0.066 0.067 2.195 2.202 calculate_first_density_matrix 1 7.0 0.000 0.000 2.173 2.189 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.100 2.106 ot_diis_step 108 11.5 0.014 0.015 2.063 2.064 grid_integrate_task_list 119 12.3 2.043 2.060 2.043 2.060 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.950 1.952 density_rs2pw 119 9.7 0.003 0.003 1.925 1.944 qs_energies_init_hamiltonians 11 5.9 0.017 0.034 1.877 1.894 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.886 1.888 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.817 1.871 jit_kernel_multiply 10 15.8 1.079 1.809 1.079 1.809 fft_wrap_pw1pw2_140 487 13.2 0.107 0.143 1.741 1.747 fft3d_ps 1201 14.6 0.567 0.577 1.714 1.737 cp_fm_cholesky_invert 11 10.9 1.715 1.719 1.715 1.719 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.618 1.665 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.613 1.614 cp_fm_diag_elpa_base 50 14.0 1.463 1.519 1.611 1.612 hybrid_alltoall_any 4725 16.4 0.087 0.149 1.271 1.583 rs_pw_transfer 974 11.9 0.009 0.009 1.554 1.578 make_images_data 4572 15.5 0.043 0.046 1.250 1.536 grid_collocate_task_list 119 9.7 1.475 1.490 1.475 1.490 wfi_extrapolate 11 7.9 0.001 0.001 1.404 1.404 potential_pw2rs 119 12.3 0.014 0.014 1.327 1.331 mp_alltoall_d11v 2130 13.8 1.252 1.282 1.252 1.282 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.218 1.226 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.201 1.224 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.200 1.217 multiply_cannon_sync_h2d 9144 15.5 1.043 1.046 1.043 1.046 mp_alltoall_z22v 1201 16.6 1.011 1.043 1.011 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.038 qs_create_task_list 11 7.9 0.018 0.053 1.003 1.017 generate_qs_task_list 11 8.9 0.372 0.391 0.985 1.009 acc_transpose_blocks 9144 15.5 0.038 0.039 0.902 0.905 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.890 0.903 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.803000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=692.909091, yerr=12.773940 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 502.366208E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 417944. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.067 94.917 94.917 qs_mol_dyn_low 1 2.0 0.003 0.004 94.464 94.474 qs_forces 11 3.9 0.003 0.004 86.042 86.043 qs_energies 11 4.9 0.001 0.002 83.210 83.238 scf_env_do_scf 11 5.9 0.000 0.001 72.939 72.942 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.670 66.671 dbcsr_multiply_generic 2055 12.4 0.103 0.105 54.335 54.650 velocity_verlet 10 3.0 0.001 0.002 50.924 51.011 qs_scf_new_mos 99 7.5 0.000 0.001 49.496 49.618 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.495 49.617 ot_scf_mini 99 9.5 0.002 0.002 46.957 47.073 multiply_cannon 2055 13.4 0.181 0.187 44.059 45.240 multiply_cannon_loop 2055 14.4 1.565 1.603 43.033 44.248 ot_mini 99 10.5 0.001 0.001 28.448 28.544 qs_ot_get_derivative 99 11.5 0.001 0.001 21.534 21.642 multiply_cannon_multrec 49320 15.4 12.061 12.684 17.781 18.538 rebuild_ks_matrix 110 8.3 0.000 0.001 14.552 14.670 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.552 14.670 mp_waitall_1 241148 16.1 12.598 13.778 12.598 13.778 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.820 12.925 multiply_cannon_sync_h2d 49320 15.4 9.912 10.616 9.912 10.616 qs_ot_get_p 110 10.4 0.001 0.001 10.097 10.213 multiply_cannon_metrocomm3 49320 15.4 0.076 0.080 7.258 8.595 mp_sum_dm 438 4.9 8.402 8.505 8.402 8.505 md_write_output 11 3.9 0.088 8.387 0.089 8.406 md_output 10 3.0 0.000 0.000 0.091 8.405 update_particle_set 20 4.0 0.000 0.000 8.315 8.403 init_scf_run 11 5.9 0.000 0.001 8.133 8.133 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.133 8.133 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.171 7.733 apply_single 110 13.6 0.000 0.001 7.171 7.733 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.097 7.629 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.201 7.269 sum_up_and_integrate 110 10.3 0.038 0.046 7.102 7.117 integrate_v_rspace 110 11.3 0.003 0.003 7.064 7.089 ot_diis_step 99 11.5 0.005 0.005 6.575 6.575 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.384 6.557 calculate_rho_elec 110 8.6 0.020 0.024 6.383 6.557 mp_sum_l 6514 12.8 5.604 6.409 5.604 6.409 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.367 6.407 init_scf_loop 11 6.9 0.000 0.000 6.237 6.237 dbcsr_mm_accdrv_process 87628 16.1 2.087 2.207 5.599 5.895 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.217 5.217 calculate_dm_sparse 110 9.5 0.000 0.001 4.641 4.774 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.688 4.690 cp_fm_redistribute_end 48 14.0 4.082 4.660 4.087 4.661 cp_fm_diag_elpa_base 48 14.0 0.567 4.547 0.571 4.582 make_m2s 4110 13.4 0.060 0.063 4.214 4.305 make_images 4110 14.4 0.178 0.193 4.120 4.212 multiply_cannon_metrocomm1 49320 15.4 0.059 0.063 3.000 4.105 wfi_extrapolate 11 7.9 0.001 0.001 4.098 4.098 rs_pw_transfer 902 11.9 0.013 0.014 3.920 4.053 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.975 3.979 calculate_first_density_matrix 1 7.0 0.000 0.000 3.941 3.956 prepare_preconditioner 11 7.9 0.000 0.000 3.708 3.733 make_preconditioner 11 8.9 0.000 0.000 3.708 3.733 density_rs2pw 110 9.6 0.004 0.004 3.463 3.613 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.472 3.545 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.493 3.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.451 3.513 grid_integrate_task_list 110 12.3 3.237 3.375 3.237 3.375 jit_kernel_multiply 13 15.9 3.229 3.258 3.229 3.258 pw_transfer 1331 11.6 0.054 0.068 3.059 3.123 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.971 3.037 potential_pw2rs 110 12.3 0.006 0.008 2.710 2.733 mp_alltoall_d11v 2046 13.8 2.128 2.567 2.128 2.567 acc_transpose_blocks 49320 15.4 0.214 0.226 2.435 2.546 fft_wrap_pw1pw2_140 451 13.1 0.210 0.247 2.455 2.523 fft3d_ps 1111 14.6 0.742 0.826 2.467 2.520 mp_sum_d 3883 11.9 1.795 2.474 1.795 2.474 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.376 2.419 grid_collocate_task_list 110 9.6 2.087 2.251 2.087 2.251 cp_fm_cholesky_invert 11 10.9 2.011 2.015 2.011 2.015 make_images_data 4110 15.4 0.045 0.047 1.863 2.000 mp_waitany 14300 13.8 1.830 1.985 1.830 1.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=94.917000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=3.221826 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 586.625024E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 3111685. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.164 71.694 71.695 qs_mol_dyn_low 1 2.0 0.005 0.008 71.278 71.287 qs_forces 11 3.9 0.004 0.016 71.164 71.166 qs_energies 11 4.9 0.005 0.034 67.369 67.378 scf_env_do_scf 11 5.9 0.001 0.001 58.182 58.185 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.161 50.162 dbcsr_multiply_generic 2055 12.4 0.114 0.119 38.896 39.087 velocity_verlet 10 3.0 0.012 0.024 36.995 36.997 qs_scf_new_mos 99 7.5 0.001 0.001 33.961 34.115 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.960 34.115 multiply_cannon 2055 13.4 0.221 0.241 31.802 33.039 ot_scf_mini 99 9.5 0.003 0.004 32.251 32.420 multiply_cannon_loop 2055 14.4 0.934 0.959 30.446 31.349 ot_mini 99 10.5 0.001 0.001 18.875 19.022 multiply_cannon_multrec 24660 15.4 7.656 9.642 13.957 15.687 rebuild_ks_matrix 110 8.3 0.000 0.001 13.846 13.977 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 13.846 13.977 qs_ot_get_derivative 99 11.5 0.001 0.012 12.966 13.124 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.197 12.317 mp_waitall_1 186928 16.3 8.758 11.552 8.758 11.552 multiply_cannon_metrocomm3 24660 15.4 0.071 0.072 5.662 8.855 multiply_cannon_sync_h2d 24660 15.4 6.997 8.017 6.997 8.017 init_scf_loop 11 6.9 0.000 0.001 7.977 7.979 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.579 7.331 apply_single 110 13.6 0.000 0.001 6.578 7.331 qs_ot_get_p 110 10.4 0.001 0.001 6.621 6.782 sum_up_and_integrate 110 10.3 0.054 0.060 6.674 6.687 init_scf_run 11 5.9 0.000 0.001 6.643 6.644 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.643 6.643 integrate_v_rspace 110 11.3 0.002 0.003 6.620 6.636 dbcsr_mm_accdrv_process 52282 16.1 4.689 5.585 6.144 6.491 prepare_preconditioner 11 7.9 0.000 0.000 5.931 5.955 make_preconditioner 11 8.9 0.000 0.000 5.931 5.954 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.943 5.953 calculate_rho_elec 110 8.6 0.039 0.047 5.942 5.952 ot_diis_step 99 11.5 0.011 0.012 5.840 5.841 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.491 5.650 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.809 5.557 make_m2s 4110 13.4 0.056 0.059 4.497 4.950 make_images 4110 14.4 0.401 0.446 4.393 4.845 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.570 4.594 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.112 4.112 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.717 3.720 pw_transfer 1331 11.6 0.066 0.070 3.432 3.575 wfi_extrapolate 11 7.9 0.001 0.001 3.569 3.570 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.520 3.522 cp_fm_redistribute_end 48 14.0 2.622 3.487 2.625 3.487 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.325 3.469 cp_fm_diag_elpa_base 48 14.0 0.826 3.352 0.859 3.438 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.339 3.415 density_rs2pw 110 9.6 0.004 0.004 3.219 3.402 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 3.313 3.376 rs_pw_transfer 902 11.9 0.012 0.013 3.139 3.368 grid_integrate_task_list 110 12.3 3.132 3.315 3.132 3.315 calculate_dm_sparse 110 9.5 0.001 0.001 3.061 3.091 calculate_first_density_matrix 1 7.0 0.000 0.001 2.985 2.989 make_images_data 4110 15.4 0.048 0.051 2.538 2.983 fft_wrap_pw1pw2_140 451 13.1 0.200 0.218 2.733 2.877 hybrid_alltoall_any 4261 16.3 0.102 0.446 2.205 2.851 cp_fm_cholesky_invert 11 10.9 2.809 2.816 2.809 2.816 fft3d_ps 1111 14.6 1.073 1.276 2.682 2.810 mp_sum_l 6514 12.8 2.023 2.734 2.023 2.734 potential_pw2rs 110 12.3 0.009 0.009 2.507 2.527 grid_collocate_task_list 110 9.6 2.119 2.288 2.119 2.288 mp_alltoall_d11v 2046 13.8 1.931 2.277 1.931 2.277 jit_kernel_multiply 11 16.2 1.110 2.252 1.110 2.252 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.063 2.088 multiply_cannon_metrocomm4 22605 15.4 0.074 0.080 0.786 2.011 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.890 1.892 mp_sum_d 3883 11.9 1.401 1.851 1.401 1.851 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.429 1.842 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.813 1.827 mp_allgather_i34 2055 14.4 0.683 1.810 0.683 1.810 mp_irecv_dv 57340 16.2 0.663 1.787 0.663 1.787 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.592 1.606 acc_transpose_blocks 24660 15.4 0.107 0.110 1.559 1.591 dbcsr_complete_redistribute 325 12.2 0.246 0.321 1.264 1.531 mp_waitany 10164 13.8 1.241 1.449 1.241 1.449 cp_fm_cholesky_decompose 22 10.9 1.442 1.449 1.442 1.449 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.695000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=553.818182, yerr=7.309000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 658.210816E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.050 63.244 63.245 qs_mol_dyn_low 1 2.0 0.004 0.005 62.669 62.681 qs_forces 11 3.9 0.021 0.108 62.554 62.598 qs_energies 11 4.9 0.004 0.026 59.332 59.345 scf_env_do_scf 11 5.9 0.000 0.001 49.536 49.537 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.659 40.659 velocity_verlet 10 3.0 0.002 0.002 32.959 32.961 dbcsr_multiply_generic 2055 12.4 0.107 0.110 29.950 30.281 qs_scf_new_mos 99 7.5 0.001 0.001 25.821 25.944 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.821 25.944 ot_scf_mini 99 9.5 0.002 0.003 24.578 24.709 multiply_cannon 2055 13.4 0.212 0.225 23.127 24.242 multiply_cannon_loop 2055 14.4 0.622 0.637 21.828 23.089 ot_mini 99 10.5 0.001 0.001 14.231 14.366 rebuild_ks_matrix 110 8.3 0.000 0.000 12.398 12.578 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 12.398 12.577 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.959 11.116 multiply_cannon_multrec 16440 15.4 3.830 4.839 10.055 10.866 mp_waitall_1 146766 16.3 7.953 10.849 7.953 10.849 qs_ot_get_derivative 99 11.5 0.001 0.002 9.642 9.771 init_scf_loop 11 6.9 0.000 0.000 8.838 8.841 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.725 7.821 prepare_preconditioner 11 7.9 0.000 0.000 7.001 7.017 make_preconditioner 11 8.9 0.000 0.000 7.000 7.017 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.324 6.676 init_scf_run 11 5.9 0.000 0.001 6.659 6.660 scf_env_initial_rho_setup 11 6.9 0.005 0.034 6.659 6.659 sum_up_and_integrate 110 10.3 0.061 0.063 6.550 6.566 integrate_v_rspace 110 11.3 0.003 0.003 6.489 6.504 dbcsr_mm_accdrv_process 34862 16.1 4.984 5.862 6.079 6.380 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.244 5.803 apply_single 110 13.6 0.000 0.000 5.244 5.803 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.687 5.701 calculate_rho_elec 110 8.6 0.058 0.058 5.687 5.700 qs_ot_get_p 110 10.4 0.001 0.001 5.437 5.600 make_m2s 4110 13.4 0.050 0.051 4.351 4.714 make_images 4110 14.4 0.392 0.508 4.239 4.604 ot_diis_step 99 11.5 0.012 0.020 4.553 4.554 multiply_cannon_sync_h2d 16440 15.4 3.640 4.287 3.640 4.287 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.306 4.136 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.723 3.730 calculate_first_density_matrix 1 7.0 0.000 0.001 3.579 3.582 grid_integrate_task_list 110 12.3 3.182 3.423 3.182 3.423 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.373 3.374 pw_transfer 1331 11.6 0.065 0.072 3.268 3.277 rs_pw_transfer 902 11.9 0.011 0.012 2.968 3.254 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.162 3.171 density_rs2pw 110 9.6 0.004 0.004 2.927 3.156 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.066 3.067 make_images_data 4110 15.4 0.044 0.048 2.560 3.051 wfi_extrapolate 11 7.9 0.001 0.005 2.976 2.980 calculate_dm_sparse 110 9.5 0.001 0.001 2.935 2.971 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.265 2.881 cp_fm_cholesky_invert 11 10.9 2.847 2.853 2.847 2.853 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.805 2.808 cp_fm_redistribute_end 48 14.0 1.744 2.779 1.747 2.780 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.701 2.755 cp_fm_diag_elpa_base 48 14.0 0.969 2.635 1.028 2.745 fft_wrap_pw1pw2_140 451 13.1 0.222 0.226 2.667 2.682 mp_sum_l 6514 12.8 1.858 2.670 1.858 2.670 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.455 2.529 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.898 2.504 fft3d_ps 1111 14.6 1.065 1.078 2.464 2.476 mp_irecv_dv 48980 15.7 0.828 2.381 0.828 2.381 potential_pw2rs 110 12.3 0.011 0.011 2.351 2.374 grid_collocate_task_list 110 9.6 2.176 2.371 2.176 2.371 mp_alltoall_d11v 2046 13.8 1.869 2.275 1.869 2.275 qs_energies_init_hamiltonians 11 5.9 0.007 0.013 2.178 2.192 dbcsr_complete_redistribute 325 12.2 0.328 0.387 1.522 1.971 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.878 1.890 cp_fm_upper_to_full 70 13.6 1.386 1.860 1.386 1.860 mp_allgather_i34 2055 14.4 0.613 1.768 0.613 1.768 jit_kernel_multiply 8 16.4 0.714 1.680 0.714 1.680 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.638 1.661 cp_fm_cholesky_decompose 22 10.9 1.638 1.659 1.638 1.659 mp_waitany 17072 13.8 1.305 1.553 1.305 1.553 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.027 1.481 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.355 1.460 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.218 1.338 rs_gather_matrices 110 12.3 0.139 0.154 0.905 1.327 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.308 1.319 acc_transpose_blocks 16440 15.4 0.072 0.074 1.262 1.313 mp_sum_d 3881 11.9 1.040 1.307 1.040 1.307 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.245000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.818182, yerr=9.408103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 727.040000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.236 69.261 69.262 qs_mol_dyn_low 1 2.0 0.004 0.007 68.440 68.455 qs_forces 11 3.9 0.002 0.005 68.333 68.334 qs_energies 11 4.9 0.006 0.016 64.947 64.951 scf_env_do_scf 11 5.9 0.001 0.001 55.011 55.014 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.824 42.825 velocity_verlet 10 3.0 0.001 0.002 38.044 38.048 dbcsr_multiply_generic 2055 12.4 0.115 0.121 31.965 32.213 qs_scf_new_mos 99 7.5 0.001 0.001 28.017 28.128 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.016 28.128 ot_scf_mini 99 9.5 0.003 0.005 26.359 26.444 multiply_cannon 2055 13.4 0.245 0.262 24.575 25.547 multiply_cannon_loop 2055 14.4 0.881 0.901 23.162 23.885 ot_mini 99 10.5 0.001 0.001 15.362 15.470 multiply_cannon_multrec 24660 15.4 4.205 6.948 13.567 14.697 rebuild_ks_matrix 110 8.3 0.000 0.000 12.203 12.311 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 12.202 12.311 init_scf_loop 11 6.9 0.000 0.002 12.140 12.143 qs_ot_get_derivative 99 11.5 0.001 0.003 11.139 11.225 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.817 10.910 dbcsr_mm_accdrv_process 52304 16.0 7.367 8.854 9.216 10.457 prepare_preconditioner 11 7.9 0.000 0.000 10.330 10.343 make_preconditioner 11 8.9 0.001 0.005 10.330 10.343 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.523 10.000 mp_waitall_1 126806 16.4 5.317 7.619 5.317 7.619 init_scf_run 11 5.9 0.000 0.001 7.074 7.074 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.073 7.074 sum_up_and_integrate 110 10.3 0.069 0.074 6.568 6.582 integrate_v_rspace 110 11.3 0.003 0.003 6.499 6.512 qs_ot_get_p 110 10.4 0.001 0.001 5.920 6.037 make_m2s 4110 13.4 0.058 0.060 5.655 5.888 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.831 5.838 calculate_rho_elec 110 8.6 0.077 0.081 5.830 5.838 make_images 4110 14.4 0.578 0.699 5.516 5.743 cp_fm_upper_to_full 70 13.8 3.348 4.764 3.348 4.764 ot_diis_step 99 11.5 0.011 0.013 4.174 4.174 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.074 4.166 apply_single 110 13.6 0.000 0.000 4.074 4.166 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.870 4.146 dbcsr_complete_redistribute 325 12.2 0.468 0.559 2.924 4.080 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.995 4.045 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.018 4.034 calculate_dm_sparse 110 9.5 0.001 0.001 3.693 3.723 calculate_first_density_matrix 1 7.0 0.000 0.002 3.704 3.706 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.510 3.512 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.364 3.507 pw_transfer 1331 11.6 0.065 0.072 3.409 3.443 grid_integrate_task_list 110 12.3 3.282 3.407 3.282 3.407 multiply_cannon_sync_h2d 24660 15.4 3.179 3.360 3.179 3.360 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.355 3.357 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.304 3.341 wfi_extrapolate 11 7.9 0.029 0.225 3.282 3.282 make_images_data 4110 15.4 0.046 0.050 2.920 3.217 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.105 3.153 hybrid_alltoall_any 4261 16.3 0.120 0.458 2.544 3.137 density_rs2pw 110 9.6 0.004 0.004 2.889 3.071 mp_alltoall_i22 605 13.7 1.723 2.936 1.723 2.936 cp_fm_cholesky_invert 11 10.9 2.924 2.933 2.924 2.933 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.797 2.916 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.884 2.887 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.831 2.876 rs_pw_transfer 902 11.9 0.010 0.011 2.651 2.867 cp_fm_redistribute_end 48 14.0 1.438 2.854 1.440 2.855 cp_fm_diag_elpa_base 48 14.0 1.330 2.713 1.410 2.826 jit_kernel_multiply 10 15.8 1.521 2.809 1.521 2.809 fft_wrap_pw1pw2_140 451 13.1 0.202 0.214 2.773 2.808 fft3d_ps 1111 14.6 1.066 1.095 2.607 2.629 grid_collocate_task_list 110 9.6 2.222 2.393 2.222 2.393 qs_energies_init_hamiltonians 11 5.9 0.003 0.010 2.324 2.331 potential_pw2rs 110 12.3 0.012 0.013 2.298 2.308 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.278 2.294 acc_transpose_blocks 24660 15.4 0.104 0.106 2.201 2.236 mp_alltoall_d11v 2046 13.8 2.051 2.220 2.051 2.220 mp_sum_l 6514 12.8 1.182 1.828 1.182 1.828 cp_fm_cholesky_decompose 22 10.9 1.749 1.792 1.749 1.792 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.728 1.762 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.605 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.633 1.648 acc_transpose_blocks_kernels 24660 16.4 0.301 0.307 1.561 1.585 multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.866 1.393 mp_alltoall_z22v 1111 16.6 1.324 1.385 1.324 1.385 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.262000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.545455, yerr=9.237903 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 818.782208E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.067 0.117 57.117 57.118 qs_mol_dyn_low 1 2.0 0.003 0.003 56.756 56.765 qs_forces 11 3.9 0.003 0.003 56.688 56.689 qs_energies 11 4.9 0.001 0.001 53.010 53.017 scf_env_do_scf 11 5.9 0.000 0.001 44.500 44.500 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 36.268 36.269 velocity_verlet 10 3.0 0.002 0.002 31.814 31.817 dbcsr_multiply_generic 2055 12.4 0.103 0.105 23.537 23.682 qs_scf_new_mos 99 7.5 0.001 0.001 21.694 21.757 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.693 21.757 ot_scf_mini 99 9.5 0.002 0.003 20.437 20.490 multiply_cannon 2055 13.4 0.247 0.261 17.662 18.978 multiply_cannon_loop 2055 14.4 0.323 0.336 16.245 16.547 rebuild_ks_matrix 110 8.3 0.000 0.000 11.802 11.849 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.802 11.848 ot_mini 99 10.5 0.001 0.001 10.904 10.952 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.510 10.551 multiply_cannon_multrec 8220 15.4 3.227 4.637 7.458 8.744 mp_waitall_1 106626 16.5 6.804 8.635 6.804 8.635 init_scf_loop 11 6.9 0.000 0.000 8.182 8.183 qs_ot_get_derivative 99 11.5 0.001 0.001 6.965 7.021 prepare_preconditioner 11 7.9 0.000 0.000 6.517 6.524 make_preconditioner 11 8.9 0.000 0.000 6.517 6.524 sum_up_and_integrate 110 10.3 0.080 0.082 6.431 6.443 integrate_v_rspace 110 11.3 0.003 0.003 6.351 6.363 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.096 6.166 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.818 5.830 calculate_rho_elec 110 8.6 0.115 0.115 5.818 5.829 qs_ot_get_p 110 10.4 0.001 0.001 5.486 5.547 init_scf_run 11 5.9 0.000 0.001 5.250 5.250 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.250 5.250 dbcsr_mm_accdrv_process 17442 15.9 2.813 4.011 4.100 5.029 make_m2s 4110 13.4 0.038 0.040 4.477 4.771 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.158 4.728 make_images 4110 14.4 0.638 0.694 4.348 4.644 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.035 4.040 ot_diis_step 99 11.5 0.012 0.013 3.912 3.912 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.821 3.864 apply_single 110 13.6 0.000 0.000 3.821 3.864 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.704 3.705 grid_integrate_task_list 110 12.3 3.356 3.504 3.356 3.504 pw_transfer 1331 11.6 0.065 0.069 3.476 3.483 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.369 3.379 cp_fm_cholesky_invert 11 10.9 3.281 3.285 3.281 3.285 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.125 3.126 cp_fm_redistribute_end 48 14.0 0.795 3.087 0.800 3.088 make_images_data 4110 15.4 0.038 0.043 2.585 3.078 cp_fm_diag_elpa_base 48 14.0 2.097 2.880 2.278 3.042 multiply_cannon_sync_h2d 8220 15.4 2.893 3.035 2.893 3.035 density_rs2pw 110 9.6 0.004 0.004 2.843 3.013 hybrid_alltoall_any 4261 16.3 0.200 0.863 2.470 2.925 fft_wrap_pw1pw2_140 451 13.1 0.224 0.249 2.841 2.853 wfi_extrapolate 11 7.9 0.001 0.001 2.822 2.822 qs_energies_init_hamiltonians 11 5.9 0.023 0.029 2.764 2.768 fft3d_ps 1111 14.6 1.113 1.131 2.616 2.635 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.573 2.574 calculate_dm_sparse 110 9.5 0.001 0.001 2.530 2.573 rs_pw_transfer 902 11.9 0.010 0.010 2.388 2.550 grid_collocate_task_list 110 9.6 2.327 2.400 2.327 2.400 calculate_first_density_matrix 1 7.0 0.000 0.000 2.340 2.342 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.172 2.195 potential_pw2rs 110 12.3 0.015 0.016 2.113 2.120 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.987 2.018 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.981 2.010 mp_alltoall_d11v 2046 13.8 1.814 2.003 1.814 2.003 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.775 2.000 mp_allgather_i34 2055 14.4 0.598 1.798 0.598 1.798 cp_fm_cholesky_decompose 22 10.9 1.779 1.797 1.779 1.797 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.588 1.703 dbcsr_complete_redistribute 325 12.2 0.561 0.585 1.570 1.664 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.627 1.632 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.484 1.496 jit_kernel_multiply 8 15.7 0.983 1.412 0.983 1.412 qs_create_task_list 11 7.9 0.017 0.033 1.266 1.363 multiply_cannon_metrocomm1 8220 15.4 0.021 0.023 0.938 1.360 generate_qs_task_list 11 8.9 0.381 0.449 1.249 1.329 mp_alltoall_z22v 1111 16.6 1.269 1.291 1.269 1.291 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.477 1.279 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.222 1.253 mp_waitany 9240 13.8 1.100 1.251 1.100 1.251 mp_irecv_dv 24056 15.7 0.454 1.239 0.454 1.239 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.118000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=774.545455, yerr=8.711159 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 1.371001E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.046 100.617 100.617 qs_mol_dyn_low 1 2.0 0.003 0.003 91.738 99.939 qs_forces 11 3.9 0.002 0.003 90.500 90.500 qs_energies 11 4.9 0.001 0.001 86.415 86.417 scf_env_do_scf 11 5.9 0.000 0.001 75.018 75.019 velocity_verlet 10 3.0 0.002 0.002 57.276 57.282 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.157 45.159 dbcsr_multiply_generic 2055 12.4 0.119 0.120 31.081 31.202 init_scf_loop 11 6.9 0.000 0.000 29.786 29.790 qs_scf_new_mos 99 7.5 0.001 0.001 28.155 28.242 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.154 28.241 prepare_preconditioner 11 7.9 0.000 0.000 27.803 27.817 make_preconditioner 11 8.9 0.000 0.000 27.803 27.817 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.835 27.252 ot_scf_mini 99 9.5 0.002 0.002 26.361 26.428 multiply_cannon 2055 13.4 0.342 0.375 23.360 24.165 multiply_cannon_loop 2055 14.4 0.343 0.347 21.449 21.872 cp_fm_upper_to_full 70 14.2 12.751 18.425 12.751 18.425 ot_mini 99 10.5 0.001 0.001 14.603 14.669 rebuild_ks_matrix 110 8.3 0.000 0.001 13.567 13.653 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.567 13.652 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.341 12.416 dbcsr_complete_redistribute 325 12.2 1.040 1.062 7.662 10.985 multiply_cannon_multrec 8220 15.4 4.387 4.580 10.177 10.295 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.554 9.886 qs_ot_get_derivative 99 11.5 0.001 0.001 9.779 9.841 mp_waitall_1 87304 16.6 8.615 9.779 8.615 9.779 md_write_output 11 3.9 1.175 9.398 1.179 9.417 md_output 10 3.0 0.000 0.000 1.180 9.417 mp_max_l 33 2.8 8.202 9.373 8.202 9.373 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.953 9.261 mp_alltoall_i22 605 13.7 5.580 8.890 5.580 8.890 init_scf_run 11 5.9 0.000 0.001 7.095 7.095 scf_env_initial_rho_setup 11 6.9 0.025 0.059 7.094 7.095 sum_up_and_integrate 110 10.3 0.151 0.152 6.906 6.923 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.752 6.788 calculate_rho_elec 110 8.6 0.227 0.227 6.752 6.788 integrate_v_rspace 110 11.3 0.004 0.004 6.755 6.773 qs_ot_get_p 110 10.4 0.001 0.001 6.394 6.477 cp_fm_cholesky_invert 11 10.9 6.305 6.310 6.305 6.310 make_m2s 4110 13.4 0.042 0.043 5.638 6.213 make_images 4110 14.4 0.877 0.932 5.451 6.026 dbcsr_mm_accdrv_process 11614 15.7 3.240 3.730 5.647 5.902 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.193 5.581 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.006 5.565 apply_single 110 13.6 0.000 0.000 5.006 5.565 ot_diis_step 99 11.5 0.016 0.016 4.796 4.796 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.662 4.671 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.211 4.212 pw_transfer 1331 11.6 0.074 0.074 4.049 4.054 calculate_dm_sparse 110 9.5 0.001 0.001 3.946 3.971 multiply_cannon_sync_h2d 8220 15.4 3.955 3.960 3.955 3.960 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.933 3.938 make_images_data 4110 15.4 0.042 0.044 3.126 3.893 hybrid_alltoall_any 4261 16.3 0.256 0.555 3.070 3.884 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.201 3.783 grid_integrate_task_list 110 12.3 3.672 3.741 3.672 3.741 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.660 3.661 calculate_first_density_matrix 1 7.0 0.000 0.000 3.559 3.584 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.546 3.547 cp_fm_diag_elpa_base 48 14.0 3.007 3.214 3.544 3.545 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.401 3.405 wfi_extrapolate 11 7.9 0.001 0.001 3.403 3.403 fft_wrap_pw1pw2_140 451 13.1 0.216 0.218 3.354 3.363 density_rs2pw 110 9.6 0.004 0.004 3.159 3.183 fft3d_ps 1111 14.6 1.270 1.282 3.142 3.150 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.846 2.874 grid_collocate_task_list 110 9.6 2.639 2.682 2.639 2.682 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.572 2.612 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.464 2.479 jit_kernel_multiply 10 15.4 2.206 2.402 2.206 2.402 rs_pw_transfer 902 11.9 0.011 0.011 2.306 2.354 mp_alltoall_d11v 2046 13.8 2.280 2.323 2.280 2.323 potential_pw2rs 110 12.3 0.021 0.022 2.261 2.267 cp_fm_cholesky_decompose 22 10.9 2.241 2.259 2.241 2.259 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.191 2.248 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.089 2.145 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=100.617000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1227.727273, yerr=69.737287 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 630.566912E+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 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2149090. MP_ISendRecv 48260 18752. MP_Wait 66280 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.058 205.096 205.098 qs_mol_dyn_low 1 2.0 0.009 0.019 204.387 204.401 qs_forces 11 3.9 0.008 0.043 204.220 204.222 qs_energies 11 4.9 0.009 0.041 198.668 198.685 scf_env_do_scf 11 5.9 0.001 0.001 181.171 181.174 scf_env_do_scf_inner_loop 116 6.6 0.092 0.375 160.339 160.396 dbcsr_multiply_generic 2485 12.5 0.169 0.171 124.277 125.328 qs_scf_new_mos 116 7.6 0.001 0.001 121.215 121.581 qs_scf_loop_do_ot 116 8.6 0.001 0.001 121.214 121.580 velocity_verlet 10 3.0 0.012 0.055 120.956 120.957 ot_scf_mini 116 9.6 0.003 0.005 114.699 115.051 multiply_cannon 2485 13.5 0.237 0.244 100.388 103.574 multiply_cannon_loop 2485 14.5 2.094 2.167 98.216 100.773 ot_mini 116 10.6 0.001 0.001 66.379 66.734 multiply_cannon_multrec 59640 15.5 32.884 35.803 41.212 43.838 qs_ot_get_derivative 116 11.6 0.001 0.002 41.300 41.664 rebuild_ks_matrix 127 8.3 0.001 0.001 33.313 33.951 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.023 33.313 33.950 mp_waitall_1 288940 16.2 28.883 31.761 28.883 31.761 multiply_cannon_sync_h2d 59640 15.5 27.118 30.661 27.118 30.661 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.953 30.502 qs_ot_get_p 127 10.4 0.001 0.002 26.682 27.071 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.183 24.782 apply_single 127 13.6 0.001 0.001 24.183 24.781 ot_diis_step 116 11.6 0.106 0.292 24.687 24.694 init_scf_loop 11 6.9 0.001 0.002 20.750 21.135 qs_ot_p2m_diag 82 11.4 0.077 0.092 19.923 20.006 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.154 19.372 multiply_cannon_metrocomm3 59640 15.5 0.110 0.117 15.628 18.496 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.381 17.382 prepare_preconditioner 11 7.9 0.000 0.000 16.107 16.161 make_preconditioner 11 8.9 0.000 0.002 16.107 16.161 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.319 15.514 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.557 14.565 cp_fm_redistribute_end 82 14.4 11.499 14.489 11.511 14.491 make_m2s 4970 13.5 0.101 0.108 14.003 14.398 cp_fm_diag_elpa_base 82 14.4 2.938 14.204 2.970 14.321 make_images 4970 14.5 0.407 0.426 13.832 14.232 sum_up_and_integrate 127 10.3 0.091 0.110 14.126 14.142 integrate_v_rspace 127 11.3 0.004 0.005 14.035 14.053 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.811 13.102 calculate_rho_elec 127 8.7 0.044 0.063 12.810 13.102 init_scf_run 11 5.9 0.000 0.001 12.822 12.823 scf_env_initial_rho_setup 11 6.9 0.012 0.032 12.822 12.823 mp_sum_l 7804 13.0 8.653 9.988 8.653 9.988 cp_fm_cholesky_invert 11 10.9 9.171 9.178 9.171 9.178 wfi_extrapolate 11 7.9 0.002 0.005 8.986 8.986 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.353 8.552 calculate_dm_sparse 127 9.5 0.001 0.001 8.374 8.469 dbcsr_mm_accdrv_process 123452 16.2 3.272 3.428 7.895 8.456 make_images_data 4970 15.5 0.072 0.079 6.878 7.867 multiply_cannon_metrocomm1 59640 15.5 0.085 0.090 6.091 7.822 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.716 7.797 grid_integrate_task_list 127 12.3 7.040 7.460 7.040 7.460 hybrid_alltoall_any 5155 16.4 0.289 2.229 6.022 7.247 pw_transfer 1535 11.6 0.075 0.106 6.937 7.214 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 7.060 7.188 density_rs2pw 127 9.7 0.006 0.007 6.468 7.062 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 6.733 6.985 rs_pw_transfer 1038 11.9 0.017 0.020 5.762 6.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.012 6.177 fft_wrap_pw1pw2_140 519 13.2 0.443 0.503 5.739 5.921 mp_alltoall_d11v 2401 14.1 4.498 5.901 4.498 5.901 fft3d_ps 1281 14.7 2.076 2.555 5.530 5.736 grid_collocate_task_list 127 9.7 4.689 5.010 4.689 5.010 cp_fm_cholesky_decompose 22 10.9 4.698 4.715 4.698 4.715 potential_pw2rs 127 12.3 0.009 0.010 4.632 4.671 mp_sum_d 4446 12.1 3.879 4.642 3.879 4.642 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.098000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.727273, yerr=8.269230 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 825.999360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57200. MP_Allreduce 11252 947. MP_Sync 168 MP_Alltoall 1955 5972913. MP_ISendRecv 23876 47072. MP_Wait 37656 MP_comm_split 82 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 0.023 0.039 189.194 189.195 qs_mol_dyn_low 1 2.0 0.003 0.004 188.739 188.751 qs_forces 11 3.9 0.003 0.003 188.649 188.650 qs_energies 11 4.9 0.002 0.010 181.965 181.977 scf_env_do_scf 11 5.9 0.001 0.001 164.946 164.956 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 131.610 131.613 velocity_verlet 10 3.0 0.002 0.002 118.130 118.132 dbcsr_multiply_generic 2485 12.5 0.183 0.188 97.034 98.195 qs_scf_new_mos 116 7.6 0.001 0.001 93.561 93.980 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.560 93.979 ot_scf_mini 116 9.6 0.004 0.005 88.798 89.288 multiply_cannon 2485 13.5 0.476 0.533 77.322 81.275 multiply_cannon_loop 2485 14.5 1.249 1.289 74.095 76.399 ot_mini 116 10.6 0.001 0.001 49.405 49.821 mp_waitall_1 224796 16.4 24.391 37.673 24.391 37.673 multiply_cannon_multrec 29820 15.5 22.009 26.827 32.027 37.308 init_scf_loop 11 6.9 0.000 0.002 33.248 33.258 rebuild_ks_matrix 127 8.3 0.001 0.001 32.336 32.801 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 32.336 32.801 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.118 29.543 prepare_preconditioner 11 7.9 0.000 0.000 28.900 28.977 make_preconditioner 11 8.9 0.000 0.000 28.900 28.977 qs_ot_get_derivative 116 11.6 0.001 0.002 27.715 28.188 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.588 28.111 multiply_cannon_metrocomm3 29820 15.5 0.094 0.100 15.403 27.018 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.719 22.840 apply_single 127 13.6 0.001 0.001 21.719 22.839 qs_ot_get_p 127 10.4 0.001 0.003 21.284 21.777 ot_diis_step 116 11.6 0.014 0.015 21.513 21.515 multiply_cannon_sync_h2d 29820 15.5 19.274 21.214 19.274 21.214 cp_fm_cholesky_invert 11 10.9 16.822 16.834 16.822 16.834 qs_ot_p2m_diag 82 11.4 0.185 0.213 16.519 16.565 make_m2s 4970 13.5 0.091 0.097 13.948 15.448 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.366 15.367 make_images 4970 14.5 1.157 1.345 13.748 15.246 sum_up_and_integrate 127 10.3 0.116 0.131 14.193 14.221 integrate_v_rspace 127 11.3 0.003 0.004 14.077 14.107 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.738 12.775 calculate_rho_elec 127 8.7 0.087 0.104 12.737 12.774 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.286 12.292 cp_fm_redistribute_end 82 14.4 7.176 12.219 7.191 12.224 cp_fm_diag_elpa_base 82 14.4 4.801 11.772 5.018 12.121 init_scf_run 11 5.9 0.000 0.001 12.092 12.093 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.092 12.093 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.913 11.278 make_images_data 4970 15.5 0.068 0.073 8.377 10.166 dbcsr_mm_accdrv_process 61726 16.2 4.747 5.606 9.487 10.078 multiply_cannon_metrocomm4 27335 15.5 0.095 0.111 3.661 10.059 mp_irecv_dv 68888 16.3 3.469 9.683 3.469 9.683 hybrid_alltoall_any 5155 16.4 0.340 1.510 7.240 9.323 wfi_extrapolate 11 7.9 0.001 0.001 8.336 8.336 pw_transfer 1535 11.6 0.084 0.097 7.509 7.586 grid_integrate_task_list 127 12.3 7.102 7.494 7.102 7.494 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.287 7.354 cp_fm_cholesky_decompose 22 10.9 7.135 7.225 7.135 7.225 density_rs2pw 127 9.7 0.006 0.007 6.623 7.188 calculate_dm_sparse 127 9.5 0.001 0.001 6.857 6.998 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.193 6.976 fft_wrap_pw1pw2_140 519 13.2 0.467 0.507 6.367 6.435 rs_pw_transfer 1038 11.9 0.015 0.017 5.747 6.315 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.166 6.173 mp_sum_l 7804 13.0 4.002 5.856 4.002 5.856 fft3d_ps 1281 14.7 2.756 2.911 5.668 5.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.316 5.470 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.323 5.393 grid_collocate_task_list 127 9.7 4.871 5.384 4.871 5.384 potential_pw2rs 127 12.3 0.015 0.018 4.780 4.801 mp_alltoall_d11v 2401 14.1 3.990 4.598 3.990 4.598 mp_allgather_i34 2485 14.5 1.810 4.572 1.810 4.572 mp_sum_d 4446 12.1 2.649 4.095 2.649 4.095 dbcsr_complete_redistribute 393 12.7 0.776 0.868 3.166 4.025 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.195000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=786.727273, yerr=2.259964 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+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 6755942624 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 943.976448E+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 931531401248 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56951. MP_Allreduce 11296 984. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 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 0.029 0.091 185.169 185.171 qs_mol_dyn_low 1 2.0 0.003 0.003 184.411 184.588 qs_forces 11 3.9 0.014 0.016 184.268 184.277 qs_energies 11 4.9 0.005 0.016 177.611 177.629 scf_env_do_scf 11 5.9 0.001 0.001 160.990 160.990 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 123.962 123.965 velocity_verlet 10 3.0 0.007 0.032 117.505 117.507 qs_scf_new_mos 117 7.6 0.001 0.001 86.496 86.790 qs_scf_loop_do_ot 117 8.6 0.001 0.001 86.495 86.789 dbcsr_multiply_generic 2507 12.6 0.193 0.199 83.392 84.503 ot_scf_mini 117 9.6 0.004 0.004 82.269 82.651 multiply_cannon 2507 13.6 0.533 0.556 62.459 67.396 multiply_cannon_loop 2507 14.6 0.862 0.893 59.034 61.661 ot_mini 117 10.6 0.001 0.001 44.030 44.405 init_scf_loop 11 6.9 0.000 0.002 36.910 36.915 mp_waitall_1 178456 16.5 26.612 36.308 26.612 36.308 prepare_preconditioner 11 7.9 0.000 0.000 32.881 32.925 make_preconditioner 11 8.9 0.000 0.000 32.881 32.925 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.559 31.941 rebuild_ks_matrix 128 8.3 0.001 0.001 30.559 30.979 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.558 30.978 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.563 27.950 multiply_cannon_multrec 20056 15.6 13.452 16.413 22.143 25.124 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.489 24.817 qs_ot_get_derivative 117 11.6 0.001 0.002 24.078 24.443 qs_ot_get_p 128 10.4 0.001 0.002 23.429 23.871 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.000 21.039 apply_single 128 13.6 0.001 0.001 19.999 21.039 ot_diis_step 117 11.6 0.018 0.018 19.815 19.816 qs_ot_p2m_diag 83 11.4 0.265 0.272 18.815 18.834 cp_dbcsr_syevd 83 12.4 0.005 0.005 17.685 17.687 make_m2s 5014 13.6 0.082 0.087 15.303 16.246 make_images 5014 14.6 1.184 1.280 15.076 16.011 multiply_cannon_sync_h2d 20056 15.6 14.215 15.799 14.215 15.799 cp_fm_cholesky_invert 11 10.9 15.731 15.741 15.731 15.741 sum_up_and_integrate 128 10.3 0.135 0.147 14.650 14.688 integrate_v_rspace 128 11.3 0.004 0.004 14.515 14.557 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.355 14.358 cp_fm_redistribute_end 83 14.4 5.409 14.233 5.434 14.237 cp_fm_diag_elpa_base 83 14.4 8.333 13.550 8.770 14.057 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.551 13.584 calculate_rho_elec 128 8.7 0.132 0.147 13.550 13.583 init_scf_run 11 5.9 0.000 0.001 11.296 11.296 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.296 11.296 make_images_data 5014 15.6 0.062 0.069 9.324 10.636 hybrid_alltoall_any 5200 16.5 0.433 1.973 8.116 9.773 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.472 9.744 multiply_cannon_metrocomm4 17549 15.6 0.063 0.072 3.436 8.950 mp_irecv_dv 50230 16.2 3.313 8.703 3.313 8.703 dbcsr_mm_accdrv_process 41502 16.2 4.420 5.313 8.153 8.308 pw_transfer 1547 11.6 0.085 0.105 8.007 8.129 cp_fm_cholesky_decompose 22 10.9 8.098 8.125 8.098 8.125 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.783 7.906 grid_integrate_task_list 128 12.3 7.308 7.819 7.308 7.819 wfi_extrapolate 11 7.9 0.001 0.001 7.583 7.583 cp_fm_upper_to_full 105 14.5 5.742 7.534 5.742 7.534 density_rs2pw 128 9.7 0.006 0.006 6.963 7.282 fft_wrap_pw1pw2_140 523 13.2 0.478 0.528 6.674 6.799 dbcsr_complete_redistribute 395 12.7 1.168 1.197 4.636 6.380 rs_pw_transfer 1046 11.9 0.014 0.014 5.766 6.150 fft3d_ps 1291 14.7 2.695 2.898 6.051 6.124 calculate_dm_sparse 128 9.5 0.001 0.001 5.932 6.015 grid_collocate_task_list 128 9.7 5.066 5.710 5.066 5.710 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.617 5.621 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.840 5.579 mp_sum_l 7870 13.0 3.860 5.263 3.860 5.263 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.349 5.085 mp_alltoall_d11v 2415 14.1 4.410 5.024 4.410 5.024 mp_allgather_i34 2507 14.6 1.889 5.003 1.889 5.003 potential_pw2rs 128 12.3 0.020 0.022 4.966 4.997 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.653 4.780 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.160 4.194 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.302 4.017 mp_alltoall_i22 716 14.1 1.969 3.898 1.969 3.898 qs_energies_init_hamiltonians 11 5.9 0.001 0.007 3.778 3.789 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=185.171000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.636364, yerr=12.886023 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.129214E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769793E+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 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921130560 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56813. MP_Allreduce 11321 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_ISendRecv 11868 75008. MP_Wait 28546 MP_comm_split 83 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.088 192.512 192.513 qs_mol_dyn_low 1 2.0 0.004 0.005 191.986 191.999 qs_forces 11 3.9 0.014 0.092 191.817 191.869 qs_energies 11 4.9 0.002 0.005 184.721 184.736 scf_env_do_scf 11 5.9 0.001 0.001 168.014 168.024 velocity_verlet 10 3.0 0.011 0.022 127.727 127.730 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 119.684 119.686 qs_scf_new_mos 118 7.6 0.001 0.001 83.254 83.572 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.253 83.571 dbcsr_multiply_generic 2527 12.6 0.191 0.198 80.595 81.205 ot_scf_mini 118 9.6 0.004 0.006 78.691 78.995 multiply_cannon 2527 13.6 0.562 0.599 55.209 58.722 multiply_cannon_loop 2527 14.6 1.191 1.224 51.483 52.978 init_scf_loop 11 6.9 0.000 0.001 48.202 48.209 prepare_preconditioner 11 7.9 0.000 0.000 44.048 44.099 make_preconditioner 11 8.9 0.000 0.001 44.048 44.099 ot_mini 118 10.6 0.001 0.001 43.050 43.369 make_full_inverse_cholesky 11 9.9 0.000 0.000 37.542 42.706 multiply_cannon_multrec 30324 15.6 14.181 19.454 26.127 30.866 rebuild_ks_matrix 129 8.3 0.001 0.001 29.658 29.916 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.028 29.658 29.915 mp_waitall_1 154994 16.5 18.572 28.974 18.572 28.974 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.829 27.066 qs_ot_get_derivative 118 11.6 0.002 0.002 23.224 23.529 qs_ot_get_p 129 10.4 0.001 0.001 21.591 21.923 make_m2s 5054 13.6 0.098 0.103 20.882 21.859 make_images 5054 14.6 1.976 2.285 20.573 21.549 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.215 19.771 apply_single 129 13.6 0.001 0.001 19.214 19.771 ot_diis_step 118 11.6 0.019 0.027 19.699 19.701 qs_ot_p2m_diag 83 11.4 0.342 0.389 17.343 17.396 cp_fm_cholesky_invert 11 10.9 16.961 16.971 16.961 16.971 cp_fm_upper_to_full 105 14.7 11.412 16.932 11.412 16.932 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.014 16.016 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.805 15.475 sum_up_and_integrate 129 10.3 0.143 0.156 14.425 14.448 integrate_v_rspace 129 11.3 0.004 0.006 14.282 14.310 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.467 13.503 calculate_rho_elec 129 8.7 0.177 0.192 13.466 13.502 dbcsr_complete_redistribute 395 12.7 1.511 1.629 9.358 13.292 make_images_data 5054 15.6 0.066 0.070 11.394 13.096 multiply_cannon_sync_h2d 30324 15.6 11.784 12.830 11.784 12.830 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.684 12.686 cp_fm_redistribute_end 83 14.4 2.202 12.598 2.221 12.603 cp_fm_diag_elpa_base 83 14.4 9.749 11.972 10.346 12.458 dbcsr_mm_accdrv_process 62756 16.2 7.318 8.133 11.521 12.041 hybrid_alltoall_any 5240 16.5 0.522 2.097 10.122 11.807 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.906 11.760 init_scf_run 11 5.9 0.000 0.001 10.742 10.743 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.742 10.743 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.483 10.251 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.498 9.716 mp_alltoall_i22 718 14.1 5.751 9.589 5.751 9.589 pw_transfer 1559 11.6 0.086 0.100 8.113 8.198 cp_fm_cholesky_decompose 22 10.9 8.068 8.164 8.068 8.164 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.886 7.974 grid_integrate_task_list 129 12.3 7.543 7.881 7.543 7.881 wfi_extrapolate 11 7.9 0.001 0.001 7.607 7.608 multiply_cannon_metrocomm4 25270 15.6 0.075 0.086 2.780 7.286 density_rs2pw 129 9.7 0.005 0.006 6.540 7.099 fft_wrap_pw1pw2_140 527 13.2 0.486 0.497 6.928 7.036 mp_irecv_dv 76685 16.2 2.636 7.015 2.636 7.015 calculate_dm_sparse 129 9.5 0.001 0.001 6.240 6.308 fft3d_ps 1301 14.7 2.825 2.895 6.104 6.186 grid_collocate_task_list 129 9.7 5.242 5.729 5.242 5.729 mp_alltoall_d11v 2423 14.1 5.143 5.621 5.143 5.621 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.469 5.490 rs_pw_transfer 1054 12.0 0.013 0.015 4.960 5.489 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.610 4.705 potential_pw2rs 129 12.3 0.023 0.024 4.512 4.534 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.461 4.462 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.378 4.456 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.281 4.349 mp_allgather_i34 2527 14.6 1.808 3.992 1.808 3.992 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.513000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1069.454545, yerr=14.361335 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.458020E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4039 57686. MP_Allreduce 11094 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.052 178.064 178.065 qs_mol_dyn_low 1 2.0 0.003 0.003 177.633 177.645 qs_forces 11 3.9 0.012 0.021 176.926 176.931 qs_energies 11 4.9 0.002 0.002 169.508 169.525 scf_env_do_scf 11 5.9 0.001 0.001 151.713 151.726 velocity_verlet 10 3.0 0.027 0.028 116.329 116.370 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 114.887 114.888 qs_scf_new_mos 118 7.6 0.001 0.001 78.563 78.655 qs_scf_loop_do_ot 118 8.6 0.001 0.001 78.562 78.654 dbcsr_multiply_generic 2529 12.6 0.182 0.189 75.716 76.338 ot_scf_mini 118 9.6 0.004 0.004 74.013 74.094 multiply_cannon 2529 13.6 0.591 0.632 55.334 59.506 multiply_cannon_loop 2529 14.6 0.453 0.464 50.371 51.514 ot_mini 118 10.6 0.001 0.001 40.660 40.737 init_scf_loop 11 6.9 0.000 0.000 36.664 36.665 mp_waitall_1 130746 16.6 26.790 34.250 26.790 34.250 prepare_preconditioner 11 7.9 0.000 0.000 32.770 32.796 make_preconditioner 11 8.9 0.000 0.000 32.770 32.796 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.593 30.858 rebuild_ks_matrix 129 8.3 0.001 0.001 29.015 29.128 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.014 29.128 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.508 26.604 multiply_cannon_multrec 10116 15.6 10.535 14.629 18.025 21.221 qs_ot_get_derivative 118 11.6 0.002 0.002 20.453 20.536 qs_ot_get_p 129 10.4 0.001 0.001 20.156 20.228 ot_diis_step 118 11.6 0.020 0.021 20.118 20.119 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.634 19.995 apply_single 129 13.6 0.001 0.001 19.634 19.994 multiply_cannon_metrocomm3 10116 15.6 0.022 0.023 12.515 19.899 make_m2s 5058 13.6 0.068 0.073 16.628 19.177 cp_fm_cholesky_invert 11 10.9 18.878 18.885 18.878 18.885 make_images 5058 14.6 2.347 2.956 16.322 18.872 qs_ot_p2m_diag 84 11.4 0.501 0.508 16.246 16.263 cp_dbcsr_syevd 84 12.4 0.005 0.005 15.079 15.080 sum_up_and_integrate 129 10.3 0.183 0.192 14.381 14.431 integrate_v_rspace 129 11.3 0.004 0.004 14.198 14.254 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.448 13.484 calculate_rho_elec 129 8.7 0.260 0.271 13.448 13.483 make_images_data 5058 15.6 0.054 0.061 10.145 12.798 hybrid_alltoall_any 5245 16.5 0.815 3.592 9.894 12.247 multiply_cannon_sync_h2d 10116 15.6 11.699 12.082 11.699 12.082 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.934 11.939 cp_fm_diag_elpa_base 84 14.4 11.674 11.763 11.927 11.932 init_scf_run 11 5.9 0.000 0.001 10.978 10.979 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.978 10.978 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.280 8.342 cp_fm_cholesky_decompose 22 10.9 8.157 8.247 8.157 8.247 grid_integrate_task_list 129 12.3 7.837 8.141 7.837 8.141 pw_transfer 1559 11.6 0.084 0.092 7.983 8.000 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.760 7.783 dbcsr_mm_accdrv_process 20934 16.1 2.637 3.573 7.122 7.767 mp_allgather_i34 2529 14.6 3.146 7.565 3.146 7.565 wfi_extrapolate 11 7.9 0.001 0.001 7.372 7.372 multiply_cannon_metrocomm1 10116 15.6 0.030 0.030 4.465 7.265 fft_wrap_pw1pw2_140 527 13.2 0.506 0.525 6.768 6.792 density_rs2pw 129 9.7 0.005 0.006 6.136 6.455 calculate_dm_sparse 129 9.5 0.001 0.001 6.286 6.378 fft3d_ps 1301 14.7 2.746 2.814 5.908 5.936 dbcsr_complete_redistribute 397 12.7 2.167 2.279 5.478 5.820 grid_collocate_task_list 129 9.7 5.530 5.786 5.530 5.786 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.365 5.386 mp_alltoall_d11v 2429 14.1 4.997 5.336 4.997 5.336 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.250 5.260 rs_pw_transfer 1054 12.0 0.013 0.013 4.337 4.650 multiply_cannon_metrocomm4 7587 15.6 0.024 0.026 1.875 4.392 mp_irecv_dv 29102 15.9 1.838 4.312 1.838 4.312 potential_pw2rs 129 12.3 0.027 0.028 4.277 4.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.150 4.180 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.604 3.939 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.570 3.890 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.838 3.867 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.651 3.713 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.591 3.613 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.065000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1373.272727, yerr=32.929928 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 11.696233E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 2.997658E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350092304 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 59285. MP_Allreduce 10977 1514. MP_Sync 87 MP_Alltoall 1712 36974159. MP_ISendRecv 3584 218624. MP_Wait 11594 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.058 288.916 288.917 qs_mol_dyn_low 1 2.0 0.003 0.003 288.321 288.333 qs_forces 11 3.9 0.003 0.003 288.231 288.233 qs_energies 11 4.9 0.002 0.002 279.590 279.605 scf_env_do_scf 11 5.9 0.001 0.001 257.760 257.777 velocity_verlet 10 3.0 0.002 0.002 208.539 208.547 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.944 132.945 init_scf_loop 11 6.9 0.000 0.000 124.564 124.566 prepare_preconditioner 11 7.9 0.000 0.000 119.914 119.943 make_preconditioner 11 8.9 0.000 0.000 119.914 119.943 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.327 117.087 qs_scf_new_mos 117 7.6 0.001 0.001 91.551 91.767 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.550 91.766 ot_scf_mini 117 9.6 0.004 0.004 86.790 86.888 dbcsr_multiply_generic 2507 12.6 0.213 0.220 82.770 83.347 cp_fm_upper_to_full 105 14.8 52.985 75.509 52.985 75.509 multiply_cannon 2507 13.6 0.701 0.772 58.525 59.509 multiply_cannon_loop 2507 14.6 0.472 0.479 54.781 56.264 ot_mini 117 10.6 0.001 0.001 44.587 44.697 dbcsr_complete_redistribute 395 12.7 4.013 4.039 29.283 42.240 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.874 38.752 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.540 36.243 mp_alltoall_i22 716 14.1 21.403 34.082 21.403 34.082 cp_fm_cholesky_invert 11 10.9 33.907 33.914 33.907 33.914 rebuild_ks_matrix 128 8.3 0.001 0.001 33.050 33.119 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 33.049 33.119 mp_waitall_1 105466 16.7 27.939 32.261 27.939 32.261 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.844 30.909 qs_ot_get_p 128 10.4 0.001 0.001 26.787 26.893 qs_ot_get_derivative 117 11.6 0.002 0.002 24.151 24.248 qs_ot_p2m_diag 83 11.4 0.878 0.884 22.751 22.784 cp_dbcsr_syevd 83 12.4 0.006 0.006 21.000 21.001 make_m2s 5014 13.6 0.077 0.080 19.507 20.544 ot_diis_step 117 11.6 0.022 0.022 20.398 20.398 make_images 5014 14.6 3.730 3.819 19.032 20.069 multiply_cannon_metrocomm3 10028 15.6 0.023 0.023 18.710 19.935 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.590 19.873 apply_single 128 13.6 0.001 0.001 19.589 19.873 multiply_cannon_multrec 10028 15.6 10.476 12.295 17.868 17.908 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.783 17.785 cp_fm_diag_elpa_base 83 14.4 13.416 14.940 17.779 17.781 multiply_cannon_sync_h2d 10028 15.6 15.664 15.690 15.664 15.690 sum_up_and_integrate 128 10.3 0.321 0.324 15.535 15.628 integrate_v_rspace 128 11.3 0.004 0.004 15.213 15.304 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.744 14.762 calculate_rho_elec 128 8.7 0.483 0.484 14.744 14.762 hybrid_alltoall_any 5200 16.5 1.297 3.028 10.463 12.460 make_images_data 5014 15.6 0.061 0.065 10.325 12.172 init_scf_run 11 5.9 0.000 0.001 11.907 11.907 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.907 11.907 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.432 9.522 cp_fm_cholesky_decompose 22 10.9 9.163 9.252 9.163 9.252 dbcsr_mm_accdrv_process 20762 16.1 3.759 5.385 7.156 8.944 grid_integrate_task_list 128 12.3 8.536 8.721 8.536 8.721 wfi_extrapolate 11 7.9 0.001 0.001 8.547 8.547 pw_transfer 1547 11.6 0.090 0.091 8.133 8.140 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 7.958 7.958 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 7.899 7.907 fft_wrap_pw1pw2_140 523 13.2 0.543 0.548 6.993 7.001 mp_alltoall_d11v 2415 14.1 6.765 6.929 6.765 6.929 calculate_dm_sparse 128 9.5 0.001 0.001 6.650 6.779 grid_collocate_task_list 128 9.7 6.337 6.371 6.337 6.371 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.254 6.350 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.084 6.223 fft3d_ps 1291 14.7 2.757 2.769 5.935 5.947 density_rs2pw 128 9.7 0.005 0.005 5.870 5.899 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.917000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2649.181818, yerr=188.307687 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 1.260233E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.133 85.728 85.730 qs_energies 1 2.0 0.000 0.000 85.081 85.086 ls_scf 1 3.0 0.090 0.360 84.049 84.055 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.981 73.246 multiply_cannon 111 7.7 0.025 0.033 55.949 57.172 multiply_cannon_loop 111 8.7 0.213 0.226 52.561 53.710 ls_scf_main 1 4.0 0.000 0.002 52.291 52.299 density_matrix_trs4 2 5.0 0.002 0.003 46.808 46.879 ls_scf_init_scf 1 4.0 0.000 0.001 28.336 28.341 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.199 27.249 mp_waitall_1 11316 10.9 22.532 25.721 22.532 25.721 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.079 25.098 multiply_cannon_multrec 2664 9.7 8.188 9.062 15.508 17.323 multiply_cannon_sync_h2d 2664 9.7 13.611 14.974 13.611 14.974 make_m2s 222 7.7 0.009 0.012 13.148 13.599 make_images 222 8.7 0.102 0.113 13.127 13.580 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.785 13.567 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.431 8.354 make_images_data 222 9.7 0.005 0.006 7.648 8.235 hybrid_alltoall_any 227 10.6 0.218 1.856 6.579 8.125 dbcsr_mm_accdrv_process 4760 10.4 0.509 0.622 6.937 7.912 dbcsr_mm_accdrv_process_sort 4760 11.4 6.225 7.131 6.225 7.131 calculate_norms 4752 9.8 5.513 6.194 5.513 6.194 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.296 5.470 mp_sum_l 807 5.4 3.414 4.960 3.414 4.960 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.076 3.834 mp_irecv_dv 6231 10.9 2.059 3.802 2.059 3.802 make_images_sizes 222 9.7 0.000 0.000 0.817 3.632 mp_alltoall_i44 222 10.7 0.817 3.632 0.817 3.632 ls_scf_post 1 4.0 0.002 0.023 3.332 3.429 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.298 3.366 ls_scf_store_result 1 5.0 0.000 0.000 3.143 3.275 arnoldi_extremal 4 6.8 0.000 0.000 3.227 3.249 arnoldi_normal_ev 4 7.8 0.001 0.003 3.227 3.249 build_subspace 16 8.4 0.009 0.012 3.133 3.135 dbcsr_special_finalize 555 9.7 0.005 0.006 2.317 2.742 dbcsr_merge_single_wm 555 10.7 0.448 0.582 2.308 2.733 make_images_pack 222 9.7 2.216 2.637 2.219 2.638 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.314 2.569 dbcsr_sort_data 658 11.4 2.118 2.486 2.118 2.486 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.475 2.070 2.477 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.236 2.306 buffer_matrices_ensure_size 222 8.7 1.749 2.139 1.749 2.139 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.778 1.784 rebuild_ks_matrix 3 7.3 0.000 0.000 1.768 1.774 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.014 1.768 1.774 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.730000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 2.097770E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.077 91.369 91.370 qs_energies 1 2.0 0.000 0.000 90.899 90.904 ls_scf 1 3.0 0.000 0.000 89.589 89.593 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.453 75.729 multiply_cannon 111 7.7 0.028 0.037 53.126 57.255 ls_scf_main 1 4.0 0.000 0.000 55.097 55.104 multiply_cannon_loop 111 8.7 0.118 0.124 49.845 53.179 density_matrix_trs4 2 5.0 0.002 0.003 49.451 49.651 ls_scf_init_scf 1 4.0 0.000 0.000 31.013 31.014 mp_waitall_1 9246 10.9 21.158 29.812 21.158 29.812 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.615 29.712 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.160 27.174 multiply_cannon_multrec 1332 9.7 13.124 16.051 22.364 26.352 multiply_cannon_metrocomm3 1332 9.7 0.007 0.009 11.631 21.517 make_m2s 222 7.7 0.008 0.009 15.576 16.274 make_images 222 8.7 1.582 1.981 15.546 16.246 dbcsr_mm_accdrv_process 4041 10.4 0.268 0.466 8.844 10.421 dbcsr_mm_accdrv_process_sort 4041 11.4 8.428 9.973 8.428 9.973 make_images_data 222 9.7 0.004 0.005 8.952 9.912 hybrid_alltoall_any 227 10.6 0.523 2.481 8.329 9.370 mp_sum_l 807 5.4 5.467 8.787 5.467 8.787 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.225 8.068 mp_irecv_dv 3311 11.0 3.205 8.016 3.205 8.016 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.193 6.914 calculate_norms 2376 9.8 6.031 6.716 6.031 6.716 multiply_cannon_sync_h2d 1332 9.7 4.801 6.013 4.801 6.013 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.025 5.209 arnoldi_extremal 4 6.8 0.000 0.000 4.681 4.702 arnoldi_normal_ev 4 7.8 0.001 0.005 4.680 4.702 build_subspace 16 8.4 0.014 0.021 4.422 4.425 ls_scf_post 1 4.0 0.000 0.000 3.479 3.485 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.174 3.378 ls_scf_store_result 1 5.0 0.000 0.000 3.216 3.303 dbcsr_matrix_vector_mult_local 304 10.0 2.749 3.243 2.751 3.245 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.518 2.623 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.202 2.542 make_images_pack 222 9.7 2.029 2.411 2.032 2.414 mp_allgather_i34 111 8.7 0.979 2.380 0.979 2.380 dbcsr_sort_data 436 11.2 1.827 2.104 1.827 2.104 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.075 2.077 rebuild_ks_matrix 3 7.3 0.000 0.000 2.062 2.064 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.062 2.064 dbcsr_data_new 4174 10.1 1.609 1.831 1.609 1.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.370000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1749.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 2.669769E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.054 94.362 94.363 qs_energies 1 2.0 0.000 0.000 93.731 93.758 ls_scf 1 3.0 0.003 0.022 92.303 92.330 dbcsr_multiply_generic 111 6.7 0.016 0.017 76.979 77.290 ls_scf_main 1 4.0 0.001 0.021 57.977 57.986 multiply_cannon 111 7.7 0.040 0.066 52.969 57.853 multiply_cannon_loop 111 8.7 0.100 0.106 49.334 52.862 density_matrix_trs4 2 5.0 0.002 0.003 52.004 52.157 mp_waitall_1 7374 11.0 24.009 34.032 24.009 34.032 ls_scf_init_scf 1 4.0 0.000 0.000 30.739 30.742 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.588 29.653 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.137 27.147 multiply_cannon_multrec 888 9.7 12.695 15.153 21.241 24.277 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.050 22.755 make_m2s 222 7.7 0.007 0.008 17.241 18.506 make_images 222 8.7 1.978 2.313 17.203 18.465 make_images_data 222 9.7 0.004 0.005 9.911 11.063 hybrid_alltoall_any 227 10.6 0.616 2.813 9.535 10.842 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.415 8.058 9.262 mp_sum_l 807 5.4 5.197 8.878 5.197 8.878 dbcsr_mm_accdrv_process_sort 3754 11.4 7.687 8.847 7.687 8.847 multiply_cannon_sync_h2d 888 9.7 6.062 7.503 6.062 7.503 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.428 7.034 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.008 7.031 mp_irecv_dv 2335 11.1 2.413 6.990 2.413 6.990 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.659 6.192 arnoldi_extremal 4 6.8 0.000 0.001 5.149 5.163 arnoldi_normal_ev 4 7.8 0.001 0.004 5.149 5.162 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.942 5.150 build_subspace 16 8.4 0.014 0.021 4.841 4.851 calculate_norms 1584 9.8 4.268 4.601 4.268 4.601 mp_allgather_i34 111 8.7 1.469 3.985 1.469 3.985 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.491 3.829 ls_scf_post 1 4.0 0.003 0.027 3.584 3.612 dbcsr_matrix_vector_mult_local 304 10.0 3.025 3.607 3.027 3.609 ls_scf_store_result 1 5.0 0.000 0.000 3.312 3.403 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.766 2.889 make_images_sizes 222 9.7 0.000 0.000 1.010 2.342 mp_alltoall_i44 222 10.7 1.009 2.341 1.009 2.341 dbcsr_sort_data 325 11.1 1.880 2.155 1.880 2.155 make_images_pack 222 9.7 1.811 2.129 1.814 2.132 dbcsr_data_release 9322 10.9 1.330 2.049 1.330 2.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.363000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2210.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 3.313521E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.090 0.197 97.484 97.486 qs_energies 1 2.0 0.000 0.000 96.640 96.653 ls_scf 1 3.0 0.003 0.012 94.973 94.977 dbcsr_multiply_generic 111 6.7 0.018 0.021 78.558 78.778 ls_scf_main 1 4.0 0.000 0.001 59.001 59.006 multiply_cannon 111 7.7 0.053 0.147 51.726 56.818 density_matrix_trs4 2 5.0 0.002 0.003 52.916 53.024 multiply_cannon_loop 111 8.7 0.115 0.125 46.654 49.686 ls_scf_init_scf 1 4.0 0.000 0.001 32.707 32.720 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.576 31.632 mp_waitall_1 6438 11.0 22.913 29.912 22.913 29.912 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.114 29.127 multiply_cannon_multrec 1332 9.7 14.167 17.384 22.044 25.345 make_m2s 222 7.7 0.008 0.009 21.173 22.641 make_images 222 8.7 3.149 3.600 21.122 22.592 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.323 17.786 make_images_data 222 9.7 0.004 0.005 11.832 13.424 hybrid_alltoall_any 227 10.6 0.796 3.767 11.213 12.937 dbcsr_mm_accdrv_process 3641 10.4 0.240 0.463 7.522 9.033 dbcsr_mm_accdrv_process_sort 3641 11.4 7.144 8.613 7.144 8.613 mp_sum_l 807 5.4 4.109 7.421 4.109 7.421 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.071 6.209 multiply_cannon_sync_h2d 1332 9.7 5.499 6.176 5.499 6.176 mp_irecv_dv 3229 10.9 2.048 6.138 2.048 6.138 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.117 5.744 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.584 5.530 arnoldi_extremal 4 6.8 0.000 0.003 5.485 5.496 arnoldi_normal_ev 4 7.8 0.002 0.006 5.484 5.496 build_subspace 16 8.4 0.015 0.021 5.108 5.131 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.555 4.784 mp_allgather_i34 111 8.7 2.191 4.599 2.191 4.599 calculate_norms 2376 9.8 4.187 4.589 4.187 4.589 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.736 4.006 dbcsr_matrix_vector_mult_local 304 10.0 3.203 3.695 3.205 3.696 dbcsr_sort_data 658 11.4 3.114 3.452 3.114 3.452 ls_scf_post 1 4.0 0.000 0.001 3.261 3.268 dbcsr_special_finalize 555 9.7 0.006 0.007 2.867 3.238 dbcsr_merge_single_wm 555 10.7 0.539 0.665 2.858 3.229 ls_scf_store_result 1 5.0 0.000 0.000 2.969 3.034 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.939 2.997 dbcsr_data_release 10477 10.7 1.579 2.391 1.579 2.391 dbcsr_finalize 304 7.8 0.050 0.062 1.810 1.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.486000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2684.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 4.636275E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.057 100.076 100.077 qs_energies 1 2.0 0.000 0.000 99.231 99.292 ls_scf 1 3.0 0.000 0.000 97.317 97.379 dbcsr_multiply_generic 111 6.7 0.018 0.018 78.526 78.737 ls_scf_main 1 4.0 0.000 0.000 62.532 62.799 multiply_cannon 111 7.7 0.083 0.129 55.702 61.100 density_matrix_trs4 2 5.0 0.002 0.003 55.360 55.455 multiply_cannon_loop 111 8.7 0.069 0.078 51.108 52.663 mp_waitall_1 5481 11.0 27.080 33.120 27.080 33.120 ls_scf_init_scf 1 4.0 0.000 0.000 31.113 31.181 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.655 29.693 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.488 27.497 multiply_cannon_multrec 444 9.7 14.087 17.126 21.110 25.114 make_m2s 222 7.7 0.006 0.007 17.956 20.491 make_images 222 8.7 3.735 4.427 17.892 20.428 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.365 16.689 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.320 14.569 make_images_data 222 9.7 0.003 0.004 10.191 12.652 hybrid_alltoall_any 227 10.6 0.786 3.767 9.882 12.447 multiply_cannon_sync_h2d 444 9.7 6.537 8.835 6.537 8.835 dbcsr_mm_accdrv_process 3003 10.4 0.165 0.345 6.724 7.846 dbcsr_mm_accdrv_process_sort 3003 11.4 6.409 7.501 6.409 7.501 mp_allgather_i34 111 8.7 2.783 7.042 2.783 7.042 arnoldi_extremal 4 6.8 0.000 0.000 5.896 5.906 arnoldi_normal_ev 4 7.8 0.002 0.005 5.895 5.906 build_subspace 16 8.4 0.015 0.020 5.502 5.513 mp_sum_l 807 5.4 2.894 5.209 2.894 5.209 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.675 4.871 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.208 4.382 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.624 4.332 mp_irecv_dv 1241 11.2 1.604 4.309 1.604 4.309 dbcsr_matrix_vector_mult_local 304 10.0 3.696 4.113 3.698 4.115 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.944 3.807 ls_scf_post 1 4.0 0.000 0.000 3.672 3.733 calculate_norms 792 9.8 3.516 3.690 3.516 3.690 make_images_sizes 222 9.7 0.000 0.000 1.088 3.630 mp_alltoall_i44 222 10.7 1.087 3.629 1.087 3.629 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.413 3.507 ls_scf_store_result 1 5.0 0.000 0.000 3.424 3.477 dbcsr_finalize 304 7.8 0.062 0.078 2.216 2.319 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.241 2.308 rebuild_ks_matrix 3 7.3 0.000 0.000 2.208 2.275 qs_ks_build_kohn_sham_matrix 3 8.3 0.268 0.334 2.208 2.275 dbcsr_merge_all 275 8.9 0.475 0.527 2.063 2.153 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.077000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3614.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f5e83b72aa117c028b9b33c71d4f6089f56f69a0_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 8.784867E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.093 0.129 108.085 108.086 qs_energies 1 2.0 0.000 0.000 106.595 106.609 ls_scf 1 3.0 0.000 0.000 103.702 103.715 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.691 77.824 ls_scf_main 1 4.0 0.000 0.000 65.945 65.975 density_matrix_trs4 2 5.0 0.002 0.003 57.041 57.086 multiply_cannon 111 7.7 0.150 0.219 50.110 52.110 multiply_cannon_loop 111 8.7 0.067 0.070 46.597 47.513 ls_scf_init_scf 1 4.0 0.000 0.000 34.068 34.097 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.623 32.640 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.782 29.788 mp_waitall_1 4569 11.1 22.306 26.272 22.306 26.272 make_m2s 222 7.7 0.007 0.007 23.914 24.915 make_images 222 8.7 4.597 4.972 23.804 24.803 multiply_cannon_multrec 444 9.7 17.944 18.654 22.550 23.165 make_images_data 222 9.7 0.003 0.004 13.116 15.597 hybrid_alltoall_any 227 10.6 1.665 3.625 12.908 15.565 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.566 11.048 multiply_cannon_sync_h2d 444 9.7 8.826 8.864 8.826 8.864 arnoldi_extremal 4 6.8 0.000 0.000 7.370 7.378 arnoldi_normal_ev 4 7.8 0.003 0.009 7.370 7.378 build_subspace 16 8.4 0.026 0.036 6.813 6.824 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.467 5.620 dbcsr_matrix_vector_mult_local 304 10.0 5.043 5.364 5.045 5.366 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.013 5.265 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.839 4.927 dbcsr_mm_accdrv_process 1814 10.4 0.235 0.324 4.438 4.567 dbcsr_mm_accdrv_process_sort 1814 11.4 4.131 4.268 4.131 4.268 ls_scf_post 1 4.0 0.000 0.000 3.689 3.702 make_images_sizes 222 9.7 0.000 0.000 1.445 3.579 mp_alltoall_i44 222 10.7 1.445 3.578 1.445 3.578 mp_allgather_i34 111 8.7 1.132 3.571 1.132 3.571 ls_scf_store_result 1 5.0 0.000 0.000 3.419 3.428 calculate_norms 792 9.8 3.261 3.297 3.261 3.297 dbcsr_finalize 304 7.8 0.082 0.090 3.091 3.131 dbcsr_complete_redistribute 5 7.6 1.446 1.487 2.782 2.918 dbcsr_merge_all 275 8.9 0.892 0.925 2.875 2.912 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.862 2.863 dbcsr_data_release 12724 10.6 2.326 2.837 2.326 2.837 matrix_ls_to_qs 2 6.0 0.000 0.000 2.426 2.575 dbcsr_sort_data 325 11.1 2.442 2.492 2.442 2.492 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.292 2.322 dbcsr_new_transposed 4 7.5 0.243 0.251 2.295 2.310 rebuild_ks_matrix 3 7.3 0.000 0.000 2.224 2.255 qs_ks_build_kohn_sham_matrix 3 8.3 0.029 0.058 2.224 2.255 dbcsr_frobenius_norm 74 6.6 2.058 2.134 2.198 2.239 dbcsr_add_d 103 6.2 0.000 0.000 2.139 2.213 dbcsr_add_anytype 103 7.2 0.861 0.893 2.139 2.213 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.086000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6914.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: f5e83b72aa117c028b9b33c71d4f6089f56f69a0 Summary: empty Status: OK