=== 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: 4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (19.04.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/01 job id: 46286676 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/02 job id: 46286677 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/03 job id: 46286678 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/04 job id: 46286679 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/05 job id: 46286680 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/06 job id: 46286681 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/07 job id: 46286682 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/08 job id: 46286683 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/09 job id: 46286684 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/10 job id: 46286685 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/11 job id: 46286686 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/12 job id: 46286687 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/13 job id: 46286688 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/14 job id: 46286689 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/15 job id: 46286690 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/16 job id: 46286691 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/17 job id: 46286693 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/18 job id: 46286694 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/19 job id: 46286695 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/20 job id: 46286696 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/21 job id: 46286697 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/22 job id: 46286699 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/23 job id: 46286700 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/24 job id: 46286701 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/25 job id: 46286702 --- 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/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/26 job id: 46286703 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/27 job id: 46286706 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.037 133.405 133.406 farming_run 1 2.0 132.959 132.960 133.377 133.381 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.462002E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1103589. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.027 115.168 115.169 qs_energies 1 2.0 0.000 0.000 114.970 114.971 mp2_main 1 3.0 0.000 0.000 112.885 112.886 mp2_gpw_main 1 4.0 0.020 0.026 111.829 111.830 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.038 93.192 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.289 55.442 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.593 46.602 get_2c_integrals 1 6.0 0.008 0.009 37.217 37.577 integrate_v_rspace 273 8.0 0.439 0.452 25.018 29.644 pw_transfer 6555 10.6 0.376 0.401 27.360 27.707 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.975 26.209 grid_integrate_task_list 273 9.0 20.846 25.908 20.846 25.908 fft_wrap_pw1pw2_100 2178 12.4 1.221 1.379 23.500 23.750 compute_2c_integrals 1 7.0 0.003 0.004 19.700 19.701 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.937 19.416 mp2_eri_2c_integrate_gpw 1 9.0 2.370 2.432 18.934 19.414 rpa_ri_compute_en 1 5.0 0.020 0.021 18.679 18.755 cp_fm_cholesky_decompose 12 8.2 17.464 17.816 17.464 17.816 cholesky_decomp 1 7.0 0.000 0.000 16.362 16.714 fft3d_s 5443 13.4 16.086 16.306 16.109 16.328 ao_to_mo_and_store_B_mult_1 272 7.0 10.856 15.552 10.856 15.552 calculate_wavefunction 272 8.0 5.412 5.491 12.493 13.157 rpa_num_int 1 6.0 0.000 0.001 10.649 10.658 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.625 10.628 calc_mat_Q 8 8.0 0.000 0.000 9.478 9.563 contract_S_to_Q 8 9.0 0.000 0.000 8.898 8.983 calc_potential_gpw 544 9.5 0.005 0.006 8.248 8.673 parallel_gemm_fm 14 9.1 0.000 0.000 8.497 8.593 parallel_gemm_fm_cosma 14 10.1 8.497 8.593 8.497 8.593 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.240 8.538 potential_pw2rs 545 10.0 0.108 0.110 7.706 8.349 create_integ_mat 1 6.0 0.014 0.026 7.782 7.791 collocate_single_gaussian 272 10.0 0.040 0.043 7.510 7.781 array2fm 1 7.0 0.000 0.000 6.817 7.230 pw_scatter_s 2720 13.7 4.403 4.625 4.403 4.625 pw_gather_s 2722 13.2 3.859 4.212 3.859 4.212 array2fm_buffer_send 1 8.0 3.023 3.312 3.023 3.312 pw_poisson_solve 545 10.5 1.103 1.143 2.193 2.407 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.827640, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2805.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 0.037 395.866 395.868 farming_run 1 2.0 394.984 394.996 395.825 395.829 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223332E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 743 386399. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.029 209.673 209.674 qs_energies 1 2.0 0.000 0.001 209.456 209.463 scf_env_do_scf 1 3.0 0.000 0.000 106.158 106.158 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.285 105.293 rebuild_ks_matrix 4 6.0 0.000 0.000 105.284 105.292 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 105.284 105.292 hfx_ks_matrix 4 8.0 0.001 0.001 104.901 104.906 integrate_four_center 4 9.0 0.143 0.458 104.900 104.905 mp2_main 1 3.0 0.001 0.004 103.009 103.015 mp2_gpw_main 1 4.0 0.035 0.069 102.166 102.175 integrate_four_center_main 4 10.0 0.082 0.357 96.561 99.115 integrate_four_center_bin 264 11.0 96.479 99.101 96.479 99.101 init_scf_loop 1 4.0 0.000 0.000 91.844 91.844 mp2_ri_gpw_compute_in 1 5.0 0.065 0.072 75.189 76.479 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.713 56.002 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.165 42.220 47.310 integrate_v_rspace 95 8.0 0.397 0.566 28.594 33.495 pw_transfer 2240 10.6 0.147 0.171 29.920 30.266 ao_to_mo_and_store_B_mult_1 91 7.0 10.808 29.588 10.808 29.588 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.932 29.285 grid_integrate_task_list 95 9.0 23.883 28.971 23.883 28.971 mp2_ri_gpw_compute_en 1 5.0 0.059 0.108 26.825 28.879 fft_wrap_pw1pw2_100 730 12.4 1.264 1.494 26.653 27.112 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.891 24.849 24.858 get_2c_integrals 1 6.0 0.000 0.004 20.395 20.412 compute_2c_integrals 1 7.0 0.003 0.004 19.374 19.379 compute_2c_integrals_loop_lm 1 8.0 0.001 0.004 18.817 19.254 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.897 18.816 19.253 fft3d_s 1823 13.4 18.445 18.935 18.458 18.949 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.312 14.313 calculate_wavefunction 91 8.0 2.006 2.046 9.741 9.995 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.576 8.714 9.440 potential_pw2rs 186 10.0 0.034 0.036 8.626 9.204 local_gemm 172 8.0 8.157 8.868 8.157 8.868 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.205 8.567 mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.519 7.907 8.443 calc_potential_gpw 182 9.5 0.002 0.002 7.887 8.147 collocate_single_gaussian 91 10.0 0.016 0.021 7.874 8.130 mp_sendrecv_dm3 2068 8.0 5.936 6.460 5.936 6.460 mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.431 6.350 6.431 pw_gather_s 912 13.2 4.919 5.362 4.919 5.362 mp_sync 37 10.5 2.981 5.212 2.981 5.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.167935, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1506.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 448.540672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 53.438 53.439 qs_mol_dyn_low 1 2.0 0.003 0.003 53.241 53.249 qs_forces 11 3.9 0.002 0.003 53.178 53.178 qs_energies 11 4.9 0.001 0.001 51.748 51.758 scf_env_do_scf 11 5.9 0.001 0.002 45.706 45.706 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.701 43.701 qs_scf_new_mos 108 7.5 0.000 0.001 33.748 34.069 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.748 34.069 dbcsr_multiply_generic 2286 12.5 0.093 0.095 33.550 33.975 ot_scf_mini 108 9.5 0.002 0.002 32.144 32.349 multiply_cannon 2286 13.5 0.179 0.187 26.191 27.916 multiply_cannon_loop 2286 14.5 1.461 1.549 25.525 27.262 velocity_verlet 10 3.0 0.001 0.002 25.089 25.090 ot_mini 108 10.5 0.001 0.001 19.613 19.867 qs_ot_get_derivative 108 11.5 0.001 0.001 16.645 16.858 mp_waitall_1 245248 16.5 8.459 14.697 8.459 14.697 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 6.072 12.811 multiply_cannon_multrec 54864 15.5 4.286 6.742 7.794 11.220 qs_ot_get_p 119 10.4 0.001 0.001 8.023 8.304 rebuild_ks_matrix 119 8.3 0.000 0.000 7.792 7.918 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 7.791 7.918 mp_sum_l 7207 12.9 5.451 7.050 5.451 7.050 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.869 6.988 multiply_cannon_sync_h2d 54864 15.5 5.981 6.884 5.981 6.884 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.998 6.128 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.262 5.706 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.292 5.330 init_scf_run 11 5.9 0.000 0.001 4.850 4.850 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.849 4.850 dbcsr_mm_accdrv_process 76910 16.1 1.127 1.811 3.430 4.809 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.545 4.545 sum_up_and_integrate 119 10.3 0.012 0.014 4.456 4.462 integrate_v_rspace 119 11.3 0.002 0.003 4.444 4.451 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.353 4.353 cp_fm_redistribute_end 50 14.0 2.219 4.326 2.224 4.329 cp_fm_diag_elpa_base 50 14.0 2.099 4.220 2.103 4.228 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.089 4.189 calculate_rho_elec 119 8.7 0.012 0.017 4.088 4.188 calculate_dm_sparse 119 9.5 0.000 0.001 2.939 3.116 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.884 3.075 apply_single 119 13.6 0.000 0.000 2.884 3.075 multiply_cannon_metrocomm1 54864 15.5 0.052 0.056 1.769 3.048 jit_kernel_multiply 13 15.8 2.242 2.914 2.242 2.914 rs_pw_transfer 974 11.9 0.012 0.013 2.664 2.745 calculate_first_density_matrix 1 7.0 0.000 0.000 2.707 2.711 ot_diis_step 108 11.5 0.006 0.006 2.644 2.644 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.400 2.401 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.331 2.382 density_rs2pw 119 9.7 0.004 0.005 2.156 2.259 acc_transpose_blocks 54864 15.5 0.221 0.243 1.744 2.225 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.153 2.204 grid_integrate_task_list 119 12.3 2.015 2.118 2.015 2.118 wfi_extrapolate 11 7.9 0.001 0.001 2.087 2.087 init_scf_loop 11 6.9 0.000 0.000 1.988 1.989 mp_sum_d 4135 12.0 1.309 1.883 1.309 1.883 potential_pw2rs 119 12.3 0.004 0.004 1.811 1.821 pw_transfer 1439 11.6 0.052 0.058 1.691 1.758 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.615 1.684 make_m2s 4572 13.5 0.053 0.056 1.591 1.640 make_images 4572 14.5 0.133 0.138 1.509 1.558 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.493 1.508 mp_alltoall_d11v 2130 13.8 1.202 1.369 1.202 1.369 grid_collocate_task_list 119 9.7 1.290 1.347 1.290 1.347 mp_waitany 12084 13.8 1.249 1.344 1.249 1.344 fft3d_ps 1201 14.6 0.373 0.478 1.259 1.326 fft_wrap_pw1pw2_140 487 13.2 0.183 0.199 1.250 1.320 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.744 1.167 acc_transpose_blocks_kernels 54864 16.5 0.244 0.380 0.794 1.085 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.439000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 481.193984E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 897076. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 38.754 38.755 qs_mol_dyn_low 1 2.0 0.003 0.004 38.510 38.516 qs_forces 11 3.9 0.005 0.020 38.445 38.445 qs_energies 11 4.9 0.001 0.005 36.733 36.738 scf_env_do_scf 11 5.9 0.001 0.002 31.623 31.623 scf_env_do_scf_inner_loop 108 6.5 0.003 0.010 29.172 29.172 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.180 21.516 qs_scf_new_mos 108 7.5 0.001 0.001 19.973 20.213 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.973 20.213 ot_scf_mini 108 9.5 0.003 0.003 19.080 19.250 velocity_verlet 10 3.0 0.001 0.002 18.201 18.203 multiply_cannon 2286 13.5 0.207 0.215 16.219 17.628 multiply_cannon_loop 2286 14.5 0.892 0.967 15.107 16.437 ot_mini 108 10.5 0.001 0.001 11.675 11.907 mp_waitall_1 200699 16.5 5.618 10.876 5.618 10.876 qs_ot_get_derivative 108 11.5 0.001 0.002 9.226 9.401 multiply_cannon_metrocomm3 27432 15.5 0.066 0.068 4.095 9.380 multiply_cannon_multrec 27432 15.5 1.987 4.421 5.859 8.638 rebuild_ks_matrix 119 8.3 0.000 0.000 7.216 7.354 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.216 7.354 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.382 6.507 dbcsr_mm_accdrv_process 47894 16.0 2.975 5.329 3.804 5.642 qs_ot_get_p 119 10.4 0.001 0.001 4.518 4.751 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.559 4.408 sum_up_and_integrate 119 10.3 0.024 0.028 4.218 4.223 integrate_v_rspace 119 11.3 0.002 0.004 4.194 4.203 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.035 4.102 apply_single 119 13.6 0.000 0.000 3.035 4.101 mp_sum_l 7207 12.9 2.026 3.945 2.026 3.945 init_scf_run 11 5.9 0.000 0.001 3.846 3.846 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.845 3.846 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.809 3.841 calculate_rho_elec 119 8.7 0.021 0.024 3.809 3.841 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.069 3.087 rs_pw_transfer 974 11.9 0.010 0.011 2.656 3.073 multiply_cannon_sync_h2d 27432 15.5 2.200 2.850 2.200 2.850 make_m2s 4572 13.5 0.052 0.054 2.484 2.703 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.641 2.641 make_images 4572 14.5 0.200 0.236 2.395 2.612 density_rs2pw 119 9.7 0.004 0.004 2.137 2.558 init_scf_loop 11 6.9 0.001 0.003 2.430 2.430 ot_diis_step 108 11.5 0.011 0.011 2.399 2.400 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.293 2.293 calculate_first_density_matrix 1 7.0 0.000 0.002 2.291 2.293 cp_fm_redistribute_end 50 14.0 1.157 2.259 1.161 2.262 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.125 2.215 cp_fm_diag_elpa_base 50 14.0 1.068 2.161 1.096 2.207 calculate_dm_sparse 119 9.5 0.001 0.001 2.028 2.107 pw_transfer 1439 11.6 0.066 0.070 1.943 1.974 potential_pw2rs 119 12.3 0.006 0.006 1.949 1.960 grid_integrate_task_list 119 12.3 1.827 1.925 1.827 1.925 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.898 1.901 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.851 1.884 jit_kernel_multiply 9 16.1 0.777 1.758 0.777 1.758 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.684 1.726 make_images_data 4572 15.5 0.044 0.051 1.140 1.558 prepare_preconditioner 11 7.9 0.000 0.000 1.499 1.525 make_preconditioner 11 8.9 0.000 0.002 1.499 1.525 wfi_extrapolate 11 7.9 0.001 0.001 1.495 1.495 acc_transpose_blocks 27432 15.5 0.108 0.114 1.189 1.492 fft_wrap_pw1pw2_140 487 13.2 0.203 0.212 1.449 1.482 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.992 1.461 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.404 1.459 fft3d_ps 1201 14.6 0.521 0.573 1.400 1.425 grid_collocate_task_list 119 9.7 1.227 1.370 1.227 1.370 mp_alltoall_d11v 2130 13.8 1.189 1.358 1.189 1.358 mp_allgather_i34 2286 14.5 0.555 1.300 0.555 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.247 1.256 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.182 1.233 mp_sum_d 4135 12.0 0.578 1.026 0.578 1.026 mp_waitany 5720 13.7 0.553 1.001 0.553 1.001 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.146 0.578 0.986 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.975 0.976 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.894 0.907 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.659 0.869 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.610 0.759 0.805 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.755000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=458.454545, yerr=0.890724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 517.459968E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 489882. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 32.339 32.341 qs_mol_dyn_low 1 2.0 0.003 0.005 32.047 32.054 qs_forces 11 3.9 0.004 0.015 31.982 31.982 qs_energies 11 4.9 0.001 0.005 30.397 30.398 scf_env_do_scf 11 5.9 0.001 0.002 25.682 25.682 scf_env_do_scf_inner_loop 108 6.5 0.005 0.010 23.073 23.074 dbcsr_multiply_generic 2286 12.5 0.096 0.097 16.219 16.298 velocity_verlet 10 3.0 0.001 0.002 15.283 15.285 qs_scf_new_mos 108 7.5 0.001 0.001 14.793 14.808 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.792 14.807 ot_scf_mini 108 9.5 0.002 0.003 14.081 14.093 multiply_cannon 2286 13.5 0.197 0.208 12.968 13.695 multiply_cannon_loop 2286 14.5 0.631 0.663 12.180 12.943 ot_mini 108 10.5 0.001 0.001 8.611 8.622 qs_ot_get_derivative 108 11.5 0.001 0.002 7.119 7.132 multiply_cannon_multrec 18288 15.5 1.958 2.903 6.724 7.010 rebuild_ks_matrix 119 8.3 0.000 0.000 6.458 6.471 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.457 6.470 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.718 5.729 dbcsr_mm_accdrv_process 38222 16.0 4.059 5.257 4.681 5.459 sum_up_and_integrate 119 10.3 0.031 0.033 4.014 4.020 integrate_v_rspace 119 11.3 0.003 0.003 3.983 3.993 mp_waitall_1 158411 16.6 2.583 3.729 2.583 3.729 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.496 3.500 calculate_rho_elec 119 8.7 0.031 0.032 3.495 3.500 init_scf_run 11 5.9 0.000 0.001 3.488 3.488 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.488 3.488 qs_ot_get_p 119 10.4 0.001 0.005 3.294 3.318 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.648 3.272 rs_pw_transfer 974 11.9 0.009 0.010 2.347 2.617 init_scf_loop 11 6.9 0.001 0.003 2.592 2.594 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.414 2.372 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.039 2.355 apply_single 119 13.6 0.000 0.000 2.038 2.355 density_rs2pw 119 9.7 0.004 0.005 2.004 2.280 calculate_first_density_matrix 1 7.0 0.000 0.002 2.248 2.249 qs_ot_p2m_diag 50 11.0 0.012 0.014 2.237 2.243 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.975 1.975 pw_transfer 1439 11.6 0.066 0.069 1.954 1.965 make_m2s 4572 13.5 0.044 0.045 1.791 1.947 grid_integrate_task_list 119 12.3 1.786 1.888 1.786 1.888 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.861 1.876 make_images 4572 14.5 0.190 0.201 1.706 1.860 jit_kernel_multiply 10 16.3 0.571 1.855 0.571 1.855 calculate_dm_sparse 119 9.5 0.001 0.001 1.799 1.809 potential_pw2rs 119 12.3 0.007 0.008 1.775 1.782 prepare_preconditioner 11 7.9 0.000 0.000 1.765 1.766 make_preconditioner 11 8.9 0.000 0.001 1.765 1.766 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.722 1.733 cp_fm_diag_elpa_base 50 14.0 1.699 1.714 1.720 1.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.618 1.703 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.690 1.692 multiply_cannon_sync_h2d 18288 15.5 1.421 1.574 1.421 1.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.543 1.549 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.541 1.546 fft_wrap_pw1pw2_140 487 13.2 0.255 0.261 1.475 1.488 ot_diis_step 108 11.5 0.011 0.014 1.473 1.474 mp_sum_l 7207 12.9 1.078 1.444 1.078 1.444 grid_collocate_task_list 119 9.7 1.215 1.380 1.215 1.380 fft3d_ps 1201 14.6 0.530 0.550 1.345 1.358 acc_transpose_blocks 18288 15.5 0.075 0.077 1.241 1.262 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.178 1.181 wfi_extrapolate 11 7.9 0.001 0.004 1.174 1.174 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.994 0.995 make_images_data 4572 15.5 0.044 0.048 0.807 0.987 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.693 0.903 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.866 0.889 mp_waitany 9880 13.7 0.567 0.850 0.567 0.850 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.135 0.555 0.827 acc_transpose_blocks_kernels 18288 16.5 0.209 0.216 0.803 0.813 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.812 mp_alltoall_d11v 2130 13.8 0.680 0.767 0.680 0.767 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.662 0.739 cp_fm_cholesky_invert 11 10.9 0.732 0.736 0.732 0.736 mp_alltoall_z22v 1201 16.6 0.662 0.735 0.662 0.735 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.341000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=492.090909, yerr=1.676281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 554.233856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.035 36.300 36.301 qs_mol_dyn_low 1 2.0 0.003 0.004 36.057 36.064 qs_forces 11 3.9 0.002 0.003 35.723 35.726 qs_energies 11 4.9 0.002 0.009 33.975 33.983 scf_env_do_scf 11 5.9 0.002 0.002 28.955 28.957 scf_env_do_scf_inner_loop 108 6.5 0.003 0.011 25.338 25.338 velocity_verlet 10 3.0 0.007 0.024 18.416 18.440 dbcsr_multiply_generic 2286 12.5 0.100 0.104 18.276 18.404 qs_scf_new_mos 108 7.5 0.001 0.001 16.731 16.787 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.731 16.786 ot_scf_mini 108 9.5 0.002 0.003 15.789 15.832 multiply_cannon 2286 13.5 0.232 0.267 14.553 15.037 multiply_cannon_loop 2286 14.5 0.934 0.968 13.592 13.920 ot_mini 108 10.5 0.001 0.001 9.522 9.582 multiply_cannon_multrec 27432 15.5 2.359 2.981 8.596 8.945 qs_ot_get_derivative 108 11.5 0.001 0.002 7.698 7.743 dbcsr_mm_accdrv_process 47916 15.9 5.150 6.358 6.145 7.321 rebuild_ks_matrix 119 8.3 0.000 0.000 6.698 6.756 qs_ks_build_kohn_sham_matrix 119 9.3 0.038 0.050 6.697 6.756 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.932 5.983 sum_up_and_integrate 119 10.3 0.035 0.038 3.887 3.895 integrate_v_rspace 119 11.3 0.003 0.003 3.852 3.860 qs_ot_get_p 119 10.4 0.001 0.001 3.645 3.715 init_scf_run 11 5.9 0.000 0.001 3.674 3.674 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.674 3.674 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.580 3.606 calculate_rho_elec 119 8.7 0.040 0.046 3.579 3.606 init_scf_loop 11 6.9 0.001 0.006 3.598 3.599 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.793 3.240 prepare_preconditioner 11 7.9 0.000 0.000 2.757 2.766 make_preconditioner 11 8.9 0.000 0.003 2.757 2.766 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.364 2.690 mp_waitall_1 137007 16.6 2.005 2.611 2.005 2.611 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.096 2.545 apply_single 119 13.6 0.000 0.000 2.096 2.545 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.366 2.375 make_m2s 4572 13.5 0.054 0.056 2.239 2.355 calculate_first_density_matrix 1 7.0 0.000 0.002 2.318 2.320 rs_pw_transfer 974 11.9 0.009 0.009 2.113 2.291 make_images 4572 14.5 0.271 0.332 2.133 2.248 density_rs2pw 119 9.7 0.004 0.004 1.996 2.173 calculate_dm_sparse 119 9.5 0.000 0.000 2.034 2.088 pw_transfer 1439 11.6 0.065 0.069 2.034 2.069 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.054 2.054 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.942 1.982 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.929 1.955 grid_integrate_task_list 119 12.3 1.818 1.908 1.818 1.908 jit_kernel_multiply 10 15.7 0.935 1.826 0.935 1.826 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.794 1.795 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.784 1.795 cp_fm_diag_elpa_base 50 14.0 1.748 1.767 1.781 1.792 ot_diis_step 108 11.5 0.012 0.012 1.782 1.783 potential_pw2rs 119 12.3 0.009 0.010 1.635 1.638 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.624 1.637 fft_wrap_pw1pw2_140 487 13.2 0.291 0.304 1.579 1.621 mp_sum_l 7207 12.9 1.069 1.607 1.069 1.607 acc_transpose_blocks 27432 15.5 0.109 0.112 1.461 1.487 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.848 1.448 fft3d_ps 1201 14.6 0.556 0.608 1.375 1.403 grid_collocate_task_list 119 9.7 1.221 1.359 1.221 1.359 wfi_extrapolate 11 7.9 0.001 0.001 1.306 1.306 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.207 1.217 cp_fm_upper_to_full 72 14.2 0.815 1.159 0.815 1.159 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.120 1.140 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.091 1.093 multiply_cannon_sync_h2d 27432 15.5 0.996 1.072 0.996 1.072 dbcsr_complete_redistribute 329 12.2 0.126 0.146 0.778 1.050 make_images_data 4572 15.5 0.044 0.048 0.878 1.006 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.758 0.928 cp_fm_cholesky_invert 11 10.9 0.894 0.897 0.894 0.897 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.793 0.870 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.857 0.863 acc_transpose_blocks_kernels 27432 16.5 0.268 0.276 0.838 0.853 mp_alltoall_d11v 2130 13.8 0.753 0.842 0.753 0.842 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.560 0.825 mp_alltoall_i22 627 13.8 0.433 0.730 0.433 0.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.301000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.727273, yerr=3.933329 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 612.581376E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.028 28.603 28.603 qs_mol_dyn_low 1 2.0 0.003 0.004 28.432 28.440 qs_forces 11 3.9 0.002 0.003 28.289 28.291 qs_energies 11 4.9 0.001 0.001 26.560 26.564 scf_env_do_scf 11 5.9 0.008 0.013 21.852 21.852 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.344 19.345 velocity_verlet 10 3.0 0.002 0.003 14.598 14.649 dbcsr_multiply_generic 2286 12.5 0.092 0.097 12.248 12.380 qs_scf_new_mos 108 7.5 0.001 0.001 11.222 11.247 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.221 11.247 ot_scf_mini 108 9.5 0.002 0.002 10.541 10.566 multiply_cannon 2286 13.5 0.228 0.241 9.691 10.055 multiply_cannon_loop 2286 14.5 0.329 0.340 8.788 9.057 rebuild_ks_matrix 119 8.3 0.000 0.000 6.028 6.049 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.027 6.048 multiply_cannon_multrec 9144 15.5 1.601 1.825 5.754 5.975 ot_mini 108 10.5 0.001 0.001 5.899 5.930 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.360 5.380 qs_ot_get_derivative 108 11.5 0.001 0.002 4.595 4.619 dbcsr_mm_accdrv_process 12550 15.8 2.934 4.058 4.052 4.140 sum_up_and_integrate 119 10.3 0.038 0.041 3.725 3.730 integrate_v_rspace 119 11.3 0.003 0.003 3.688 3.693 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.629 3.637 calculate_rho_elec 119 8.7 0.060 0.061 3.629 3.637 init_scf_run 11 5.9 0.000 0.001 3.268 3.268 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.268 3.268 qs_ot_get_p 119 10.4 0.001 0.001 2.861 2.900 init_scf_loop 11 6.9 0.000 0.000 2.482 2.491 mp_waitall_1 115863 16.7 1.634 2.113 1.634 2.113 pw_transfer 1439 11.6 0.066 0.069 2.099 2.111 calculate_first_density_matrix 1 7.0 0.000 0.000 2.100 2.100 density_rs2pw 119 9.7 0.004 0.004 1.939 2.078 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.005 2.017 rs_pw_transfer 974 11.9 0.008 0.008 1.792 1.927 grid_integrate_task_list 119 12.3 1.848 1.925 1.848 1.925 make_m2s 4572 13.5 0.035 0.035 1.731 1.898 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.875 1.878 make_images 4572 14.5 0.268 0.300 1.642 1.807 jit_kernel_multiply 10 15.5 1.080 1.749 1.080 1.749 prepare_preconditioner 11 7.9 0.000 0.000 1.736 1.740 make_preconditioner 11 8.9 0.000 0.000 1.736 1.740 calculate_dm_sparse 119 9.5 0.000 0.000 1.709 1.728 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.675 1.675 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.625 1.650 fft_wrap_pw1pw2_140 487 13.2 0.366 0.375 1.632 1.645 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.543 1.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.550 1.551 potential_pw2rs 119 12.3 0.010 0.011 1.456 1.460 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.389 1.396 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.381 1.389 cp_fm_diag_elpa_base 50 14.0 1.354 1.370 1.379 1.387 grid_collocate_task_list 119 9.7 1.271 1.386 1.271 1.386 fft3d_ps 1201 14.6 0.562 0.573 1.334 1.343 ot_diis_step 108 11.5 0.013 0.013 1.292 1.292 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.226 1.228 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.164 1.186 apply_single 119 13.6 0.000 0.000 1.164 1.186 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.115 1.127 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.121 1.125 wfi_extrapolate 11 7.9 0.001 0.001 1.119 1.120 hybrid_alltoall_any 4725 16.4 0.063 0.177 0.789 1.018 make_images_data 4572 15.5 0.038 0.042 0.800 1.003 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.922 acc_transpose_blocks 9144 15.5 0.038 0.039 0.907 0.918 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.480 0.909 cp_fm_cholesky_invert 11 10.9 0.861 0.864 0.861 0.864 mp_alltoall_d11v 2130 13.8 0.791 0.854 0.791 0.854 multiply_cannon_sync_h2d 9144 15.5 0.712 0.796 0.712 0.796 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.790 0.792 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.738 0.748 qs_env_update_s_mstruct 11 6.9 0.002 0.006 0.680 0.733 mp_alltoall_z22v 1201 16.6 0.647 0.678 0.647 0.678 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.667 0.674 mp_allgather_i34 2286 14.5 0.235 0.638 0.235 0.638 mp_sum_l 7207 12.9 0.394 0.581 0.394 0.581 mp_waitany 5200 13.7 0.460 0.581 0.460 0.581 qs_create_task_list 11 7.9 0.000 0.001 0.547 0.575 generate_qs_task_list 11 8.9 0.188 0.210 0.546 0.575 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.330 0.573 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.603000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.090909, yerr=7.115343 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 755.245056E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.039 42.207 42.208 qs_mol_dyn_low 1 2.0 0.003 0.004 41.986 41.997 qs_forces 11 3.9 0.002 0.002 41.921 41.923 qs_energies 11 4.9 0.001 0.001 39.938 39.942 scf_env_do_scf 11 5.9 0.001 0.001 33.800 33.801 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.805 25.806 velocity_verlet 10 3.0 0.002 0.002 23.637 23.642 dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.732 17.908 qs_scf_new_mos 108 7.5 0.001 0.001 15.904 16.004 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.903 16.003 ot_scf_mini 108 9.5 0.002 0.002 14.813 14.911 multiply_cannon 2286 13.5 0.305 0.312 13.806 14.745 multiply_cannon_loop 2286 14.5 0.343 0.350 12.548 13.469 ot_mini 108 10.5 0.001 0.001 8.788 8.904 multiply_cannon_multrec 9144 15.5 3.379 4.829 8.526 8.617 init_scf_loop 11 6.9 0.000 0.000 7.967 7.970 rebuild_ks_matrix 119 8.3 0.000 0.000 7.362 7.503 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.362 7.502 prepare_preconditioner 11 7.9 0.000 0.000 6.997 7.011 make_preconditioner 11 8.9 0.000 0.000 6.997 7.011 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.538 6.882 qs_ot_get_derivative 108 11.5 0.002 0.005 6.757 6.857 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.652 6.780 dbcsr_mm_accdrv_process 12550 15.8 4.316 6.150 5.023 6.357 cp_fm_upper_to_full 72 14.2 3.224 4.618 3.224 4.618 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.325 4.330 calculate_rho_elec 119 8.7 0.118 0.121 4.324 4.329 sum_up_and_integrate 119 10.3 0.064 0.066 4.060 4.066 init_scf_run 11 5.9 0.000 0.001 4.040 4.040 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.040 4.040 integrate_v_rspace 119 11.3 0.003 0.004 3.995 4.003 qs_ot_get_p 119 10.4 0.001 0.001 3.275 3.414 mp_waitall_1 94719 16.7 2.409 3.311 2.409 3.311 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.475 2.891 dbcsr_complete_redistribute 329 12.2 0.286 0.295 2.001 2.831 pw_transfer 1439 11.6 0.069 0.069 2.742 2.748 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.644 2.650 calculate_first_density_matrix 1 7.0 0.000 0.000 2.572 2.572 make_m2s 4572 13.5 0.038 0.038 2.338 2.510 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.688 2.503 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.192 2.474 apply_single 119 13.6 0.000 0.000 2.192 2.473 make_images 4572 14.5 0.351 0.380 2.217 2.390 mp_alltoall_i22 627 13.8 1.489 2.324 1.489 2.324 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.454 2.260 density_rs2pw 119 9.7 0.004 0.004 2.245 2.257 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.211 2.212 fft_wrap_pw1pw2_140 487 13.2 0.618 0.624 2.202 2.211 calculate_dm_sparse 119 9.5 0.000 0.000 2.159 2.175 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.283 2.146 grid_integrate_task_list 119 12.3 2.052 2.077 2.052 2.077 ot_diis_step 108 11.5 0.014 0.014 2.006 2.006 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.989 1.990 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.903 1.924 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.822 1.824 mp_sum_l 7207 12.9 1.045 1.792 1.045 1.792 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.686 1.735 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.710 1.711 fft3d_ps 1201 14.6 0.596 0.611 1.657 1.660 rs_pw_transfer 974 11.9 0.009 0.009 1.546 1.566 cp_fm_cholesky_invert 11 10.9 1.515 1.518 1.515 1.518 grid_collocate_task_list 119 9.7 1.485 1.503 1.485 1.503 potential_pw2rs 119 12.3 0.014 0.015 1.453 1.456 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.184 1.446 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.415 1.415 cp_fm_diag_elpa_base 50 14.0 1.268 1.321 1.413 1.413 wfi_extrapolate 11 7.9 0.001 0.001 1.401 1.401 make_images_data 4572 15.5 0.042 0.045 1.136 1.365 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.216 1.223 acc_transpose_blocks 9144 15.5 0.038 0.039 1.201 1.204 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.153 1.174 qs_env_update_s_mstruct 11 6.9 0.012 0.050 1.121 1.156 mp_alltoall_d11v 2130 13.8 1.086 1.112 1.086 1.112 multiply_cannon_sync_h2d 9144 15.5 1.045 1.047 1.045 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.985 1.015 acc_transpose_blocks_kernels 9144 16.5 0.118 0.119 0.952 0.954 qs_create_task_list 11 7.9 0.001 0.002 0.941 0.953 generate_qs_task_list 11 8.9 0.369 0.389 0.941 0.953 mp_alltoall_z22v 1201 16.6 0.925 0.945 0.925 0.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.925 0.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.208000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=706.090909, yerr=13.641211 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 497.975296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1435505. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 80.756 80.757 qs_mol_dyn_low 1 2.0 0.003 0.005 80.502 80.511 qs_forces 11 3.9 0.003 0.004 80.430 80.431 qs_energies 11 4.9 0.001 0.001 77.572 77.587 scf_env_do_scf 11 5.9 0.001 0.001 68.739 68.742 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.245 63.246 dbcsr_multiply_generic 2055 12.4 0.107 0.109 49.617 49.916 qs_scf_new_mos 99 7.5 0.000 0.001 45.865 45.982 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.864 45.981 ot_scf_mini 99 9.5 0.002 0.002 43.497 43.583 multiply_cannon 2055 13.4 0.177 0.183 41.685 42.394 velocity_verlet 10 3.0 0.001 0.002 42.177 42.178 multiply_cannon_loop 2055 14.4 1.500 1.529 40.729 41.379 ot_mini 99 10.5 0.001 0.001 25.464 25.569 qs_ot_get_derivative 99 11.5 0.001 0.001 18.715 18.808 multiply_cannon_multrec 49320 15.4 12.540 13.200 17.354 18.046 rebuild_ks_matrix 110 8.3 0.000 0.000 14.578 14.683 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.577 14.683 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.787 12.880 mp_waitall_1 220248 16.4 10.145 11.215 10.145 11.215 multiply_cannon_sync_h2d 49320 15.4 10.404 10.912 10.404 10.912 qs_ot_get_p 110 10.4 0.001 0.001 9.698 9.813 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.175 7.704 apply_single 110 13.6 0.000 0.001 7.175 7.704 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.057 7.622 sum_up_and_integrate 110 10.3 0.036 0.043 7.116 7.130 integrate_v_rspace 110 11.3 0.003 0.004 7.080 7.103 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.108 7.074 init_scf_run 11 5.9 0.000 0.001 6.785 6.785 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.784 6.785 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.595 6.734 calculate_rho_elec 110 8.6 0.021 0.026 6.594 6.734 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.677 6.696 ot_diis_step 99 11.5 0.006 0.006 6.545 6.546 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.804 5.805 init_scf_loop 11 6.9 0.000 0.000 5.464 5.465 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.213 5.259 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.215 5.241 cp_fm_diag_elpa_base 48 14.0 5.201 5.227 5.213 5.240 dbcsr_mm_accdrv_process 87628 16.1 1.869 1.925 4.689 4.943 mp_sum_l 6514 12.8 3.626 4.426 3.626 4.426 rs_pw_transfer 902 11.9 0.012 0.013 3.726 4.134 wfi_extrapolate 11 7.9 0.001 0.001 4.031 4.031 make_m2s 4110 13.4 0.061 0.065 3.845 3.942 make_images 4110 14.4 0.177 0.190 3.749 3.849 calculate_dm_sparse 110 9.5 0.001 0.001 3.744 3.845 density_rs2pw 110 9.6 0.004 0.005 3.409 3.814 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.580 3.584 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.197 3.480 grid_integrate_task_list 110 12.3 3.251 3.427 3.251 3.427 prepare_preconditioner 11 7.9 0.000 0.000 3.301 3.318 make_preconditioner 11 8.9 0.000 0.000 3.301 3.318 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.228 3.274 pw_transfer 1331 11.6 0.055 0.063 3.170 3.249 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.081 3.163 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.100 3.133 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.082 3.120 fft_wrap_pw1pw2_140 451 13.1 0.451 0.496 2.619 2.710 potential_pw2rs 110 12.3 0.006 0.007 2.652 2.673 calculate_first_density_matrix 1 7.0 0.000 0.000 2.664 2.668 jit_kernel_multiply 13 15.9 2.544 2.563 2.544 2.563 mp_alltoall_d11v 2046 13.8 2.036 2.427 2.036 2.427 fft3d_ps 1111 14.6 0.791 0.874 2.276 2.326 mp_waitany 14300 13.8 1.826 2.303 1.826 2.303 grid_collocate_task_list 110 9.6 2.081 2.263 2.081 2.263 acc_transpose_blocks 49320 15.4 0.203 0.210 2.067 2.117 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.919 1.950 make_images_data 4110 15.4 0.042 0.045 1.750 1.870 mp_sum_d 3889 11.9 1.315 1.825 1.315 1.825 cp_fm_cholesky_invert 11 10.9 1.810 1.813 1.810 1.813 hybrid_alltoall_any 4261 16.3 0.082 0.488 1.519 1.799 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.656 1.679 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.757000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.545455, yerr=2.462949 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 583.446528E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 1929850. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.034 69.014 69.016 qs_mol_dyn_low 1 2.0 0.003 0.005 68.727 68.736 qs_forces 11 3.9 0.004 0.010 68.640 68.642 qs_energies 11 4.9 0.001 0.003 65.302 65.307 scf_env_do_scf 11 5.9 0.001 0.002 56.721 56.724 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.182 49.182 dbcsr_multiply_generic 2055 12.4 0.116 0.120 37.562 37.718 velocity_verlet 10 3.0 0.001 0.001 36.069 36.071 qs_scf_new_mos 99 7.5 0.001 0.001 32.824 32.983 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.823 32.982 multiply_cannon 2055 13.4 0.222 0.246 31.009 32.205 ot_scf_mini 99 9.5 0.003 0.003 31.163 31.311 multiply_cannon_loop 2055 14.4 0.916 0.939 29.799 30.786 ot_mini 99 10.5 0.001 0.001 18.156 18.311 multiply_cannon_multrec 24660 15.4 7.594 9.440 13.775 15.442 rebuild_ks_matrix 110 8.3 0.000 0.000 13.788 13.902 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.788 13.902 qs_ot_get_derivative 99 11.5 0.001 0.002 12.323 12.468 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.133 12.233 mp_waitall_1 176588 16.5 7.666 10.361 7.666 10.361 multiply_cannon_sync_h2d 24660 15.4 7.038 8.171 7.038 8.171 multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.213 8.049 init_scf_loop 11 6.9 0.000 0.000 7.504 7.505 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.535 7.324 apply_single 110 13.6 0.000 0.001 6.535 7.324 sum_up_and_integrate 110 10.3 0.052 0.059 6.657 6.668 integrate_v_rspace 110 11.3 0.003 0.003 6.605 6.618 qs_ot_get_p 110 10.4 0.001 0.001 6.426 6.608 dbcsr_mm_accdrv_process 52282 16.1 4.553 5.443 6.021 6.321 init_scf_run 11 5.9 0.000 0.001 6.212 6.212 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.211 6.212 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.202 6.211 calculate_rho_elec 110 8.6 0.040 0.048 6.201 6.210 ot_diis_step 99 11.5 0.010 0.010 5.786 5.786 prepare_preconditioner 11 7.9 0.000 0.000 5.494 5.517 make_preconditioner 11 8.9 0.000 0.000 5.494 5.517 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.623 5.322 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.071 5.227 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.568 4.588 make_m2s 4110 13.4 0.057 0.059 4.143 4.531 make_images 4110 14.4 0.399 0.444 4.034 4.417 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.140 4.141 density_rs2pw 110 9.6 0.004 0.005 3.337 3.833 pw_transfer 1331 11.6 0.067 0.074 3.677 3.809 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.569 3.705 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.555 3.569 cp_fm_diag_elpa_base 48 14.0 3.508 3.524 3.553 3.567 rs_pw_transfer 902 11.9 0.012 0.014 3.016 3.558 wfi_extrapolate 11 7.9 0.001 0.001 3.505 3.505 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.344 3.348 grid_integrate_task_list 110 12.3 3.152 3.296 3.152 3.296 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.195 3.275 fft_wrap_pw1pw2_140 451 13.1 0.524 0.539 3.036 3.174 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.003 3.046 calculate_dm_sparse 110 9.5 0.001 0.001 2.962 2.993 make_images_data 4110 15.4 0.046 0.050 2.334 2.740 fft3d_ps 1111 14.6 1.112 1.330 2.537 2.681 hybrid_alltoall_any 4261 16.3 0.102 0.446 2.065 2.675 calculate_first_density_matrix 1 7.0 0.000 0.000 2.618 2.622 cp_fm_cholesky_invert 11 10.9 2.596 2.603 2.596 2.603 grid_collocate_task_list 110 9.6 2.050 2.472 2.050 2.472 potential_pw2rs 110 12.3 0.008 0.009 2.456 2.466 mp_sum_l 6514 12.8 1.788 2.419 1.788 2.419 mp_alltoall_d11v 2046 13.8 1.741 2.122 1.741 2.122 jit_kernel_multiply 11 16.2 1.115 2.112 1.115 2.112 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.943 1.961 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.856 1.859 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.812 1.823 mp_waitany 10164 13.8 1.241 1.819 1.241 1.819 multiply_cannon_metrocomm4 22605 15.4 0.077 0.081 0.787 1.742 acc_transpose_blocks 24660 15.4 0.111 0.114 1.643 1.669 mp_irecv_dv 57340 16.2 0.661 1.587 0.661 1.587 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.549 mp_allgather_i34 2055 14.4 0.537 1.523 0.537 1.523 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.218 0.986 1.516 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.367 1.475 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.016000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=551.454545, yerr=6.597019 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 658.071552E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.038 60.488 60.489 qs_mol_dyn_low 1 2.0 0.003 0.004 60.165 60.174 qs_forces 11 3.9 0.006 0.015 60.091 60.093 qs_energies 11 4.9 0.001 0.002 56.860 56.867 scf_env_do_scf 11 5.9 0.001 0.001 48.640 48.640 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 40.188 40.189 velocity_verlet 10 3.0 0.001 0.001 32.640 32.642 dbcsr_multiply_generic 2055 12.4 0.107 0.112 28.726 28.991 qs_scf_new_mos 99 7.5 0.001 0.001 24.976 25.082 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.976 25.081 ot_scf_mini 99 9.5 0.002 0.003 23.754 23.873 multiply_cannon 2055 13.4 0.211 0.224 22.434 23.667 multiply_cannon_loop 2055 14.4 0.614 0.627 21.294 22.460 ot_mini 99 10.5 0.001 0.001 13.569 13.691 rebuild_ks_matrix 110 8.3 0.000 0.000 12.451 12.601 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.450 12.600 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.970 11.104 mp_waitall_1 139946 16.5 7.398 10.562 7.398 10.562 multiply_cannon_multrec 16440 15.4 3.713 4.404 9.426 10.092 qs_ot_get_derivative 99 11.5 0.001 0.001 9.034 9.152 init_scf_loop 11 6.9 0.000 0.000 8.416 8.418 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.709 7.684 prepare_preconditioner 11 7.9 0.000 0.000 6.656 6.674 make_preconditioner 11 8.9 0.000 0.000 6.656 6.674 sum_up_and_integrate 110 10.3 0.060 0.061 6.589 6.605 integrate_v_rspace 110 11.3 0.003 0.004 6.529 6.545 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.005 6.380 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.069 6.084 calculate_rho_elec 110 8.6 0.059 0.060 6.068 6.083 init_scf_run 11 5.9 0.000 0.001 5.833 5.833 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.833 5.833 dbcsr_mm_accdrv_process 34862 16.1 4.485 5.138 5.568 5.686 qs_ot_get_p 110 10.4 0.001 0.001 5.383 5.515 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.058 5.483 apply_single 110 13.6 0.000 0.000 5.057 5.483 make_m2s 4110 13.4 0.050 0.051 4.193 4.525 ot_diis_step 99 11.5 0.010 0.011 4.506 4.506 make_images 4110 14.4 0.392 0.513 4.077 4.410 density_rs2pw 110 9.6 0.004 0.005 3.124 4.368 multiply_cannon_sync_h2d 16440 15.4 3.638 4.178 3.638 4.178 rs_pw_transfer 902 11.9 0.011 0.012 2.700 3.929 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.773 3.777 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.076 3.729 pw_transfer 1331 11.6 0.066 0.073 3.689 3.697 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.582 3.592 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.441 3.441 grid_integrate_task_list 110 12.3 3.167 3.381 3.167 3.381 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.107 3.108 fft_wrap_pw1pw2_140 451 13.1 0.641 0.649 3.089 3.100 wfi_extrapolate 11 7.9 0.001 0.001 3.001 3.001 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.900 2.911 cp_fm_diag_elpa_base 48 14.0 2.835 2.870 2.898 2.910 make_images_data 4110 15.4 0.043 0.047 2.462 2.868 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.774 2.826 calculate_first_density_matrix 1 7.0 0.000 0.000 2.746 2.748 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.156 2.727 cp_fm_cholesky_invert 11 10.9 2.628 2.634 2.628 2.634 calculate_dm_sparse 110 9.5 0.001 0.001 2.500 2.534 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.926 2.500 grid_collocate_task_list 110 9.6 2.085 2.477 2.085 2.477 mp_waitany 17072 13.8 1.178 2.445 1.178 2.445 fft3d_ps 1111 14.6 1.093 1.101 2.399 2.409 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.334 2.408 mp_irecv_dv 48980 15.7 0.855 2.375 0.855 2.375 potential_pw2rs 110 12.3 0.011 0.011 2.323 2.332 mp_sum_l 6514 12.8 1.494 2.136 1.494 2.136 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.181 0.887 2.110 mp_alltoall_d11v 2046 13.8 1.769 2.094 1.769 2.094 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.953 1.957 dbcsr_complete_redistribute 325 12.2 0.324 0.360 1.410 1.881 cp_fm_upper_to_full 70 14.2 1.384 1.763 1.384 1.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.677 1.693 cp_fm_cholesky_decompose 22 10.9 1.554 1.568 1.554 1.568 mp_allgather_i34 2055 14.4 0.465 1.566 0.465 1.566 acc_transpose_blocks 16440 15.4 0.073 0.076 1.507 1.551 jit_kernel_multiply 8 16.3 0.692 1.505 0.692 1.505 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.377 1.504 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.459 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.930 1.375 rs_gather_matrices 110 12.3 0.234 0.261 0.961 1.305 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.243 1.250 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.489000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=620.727273, yerr=9.185868 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 731.676672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.031 65.064 65.065 qs_mol_dyn_low 1 2.0 0.003 0.004 64.837 64.845 qs_forces 11 3.9 0.003 0.003 64.767 64.768 qs_energies 11 4.9 0.001 0.001 61.354 61.357 scf_env_do_scf 11 5.9 0.002 0.003 53.163 53.166 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.506 41.506 velocity_verlet 10 3.0 0.001 0.002 37.013 37.016 dbcsr_multiply_generic 2055 12.4 0.114 0.120 29.189 29.346 qs_scf_new_mos 99 7.5 0.001 0.001 26.405 26.503 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.405 26.503 ot_scf_mini 99 9.5 0.002 0.003 24.782 24.876 multiply_cannon 2055 13.4 0.243 0.258 22.290 23.225 multiply_cannon_loop 2055 14.4 0.883 0.902 20.949 21.413 ot_mini 99 10.5 0.001 0.001 14.004 14.110 multiply_cannon_multrec 24660 15.4 4.216 6.642 12.605 13.706 rebuild_ks_matrix 110 8.3 0.000 0.000 12.204 12.313 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.204 12.312 init_scf_loop 11 6.9 0.000 0.000 11.616 11.617 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.777 10.871 qs_ot_get_derivative 99 11.5 0.001 0.002 9.841 9.933 prepare_preconditioner 11 7.9 0.000 0.000 9.876 9.889 make_preconditioner 11 8.9 0.000 0.000 9.876 9.889 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.110 9.571 dbcsr_mm_accdrv_process 52304 16.0 6.999 8.055 8.241 9.134 sum_up_and_integrate 110 10.3 0.068 0.071 6.560 6.573 integrate_v_rspace 110 11.3 0.003 0.003 6.493 6.505 mp_waitall_1 121746 16.5 4.228 6.178 4.228 6.178 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.161 6.170 calculate_rho_elec 110 8.6 0.078 0.082 6.160 6.169 qs_ot_get_p 110 10.4 0.001 0.001 5.825 5.950 make_m2s 4110 13.4 0.059 0.060 5.324 5.596 init_scf_run 11 5.9 0.000 0.001 5.458 5.458 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.458 5.458 make_images 4110 14.4 0.575 0.695 5.185 5.452 cp_fm_upper_to_full 70 14.2 3.318 4.824 3.318 4.824 ot_diis_step 99 11.5 0.011 0.011 4.124 4.125 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.045 4.116 apply_single 110 13.6 0.000 0.001 4.045 4.115 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.024 4.039 dbcsr_complete_redistribute 325 12.2 0.421 0.465 2.671 3.835 pw_transfer 1331 11.6 0.066 0.075 3.784 3.818 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.678 3.717 density_rs2pw 110 9.6 0.004 0.004 3.073 3.584 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.551 3.551 grid_integrate_task_list 110 12.3 3.268 3.462 3.268 3.462 multiply_cannon_sync_h2d 24660 15.4 3.194 3.379 3.194 3.379 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.261 3.310 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.470 3.302 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.117 3.262 fft_wrap_pw1pw2_140 451 13.1 0.671 0.690 3.151 3.190 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.990 3.042 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.984 2.994 cp_fm_diag_elpa_base 48 14.0 2.835 2.893 2.982 2.992 wfi_extrapolate 11 7.9 0.001 0.001 2.987 2.987 rs_pw_transfer 902 11.9 0.010 0.011 2.440 2.959 make_images_data 4110 15.4 0.045 0.049 2.652 2.951 calculate_dm_sparse 110 9.5 0.001 0.001 2.909 2.933 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.756 2.888 hybrid_alltoall_any 4261 16.3 0.120 0.462 2.325 2.884 mp_alltoall_i22 605 13.7 1.640 2.800 1.640 2.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.775 2.777 cp_fm_cholesky_invert 11 10.9 2.699 2.708 2.699 2.708 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.422 2.460 fft3d_ps 1111 14.6 1.087 1.117 2.435 2.448 grid_collocate_task_list 110 9.6 2.183 2.431 2.183 2.431 calculate_first_density_matrix 1 7.0 0.000 0.000 2.381 2.383 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.244 2.245 potential_pw2rs 110 12.3 0.013 0.013 2.213 2.225 mp_alltoall_d11v 2046 13.8 1.764 2.014 1.764 2.014 jit_kernel_multiply 10 15.9 0.909 1.822 0.909 1.822 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.701 1.734 cp_fm_cholesky_decompose 22 10.9 1.671 1.717 1.671 1.717 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.599 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.670 1.682 mp_waitany 13376 13.8 1.065 1.555 1.065 1.555 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.523 1.538 acc_transpose_blocks 24660 15.4 0.102 0.103 1.504 1.523 multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.848 1.451 mp_sum_l 6514 12.8 0.886 1.440 0.886 1.440 mp_irecv_dv 62702 16.1 0.748 1.374 0.748 1.374 rs_pw_transfer_RS2PW_140 121 11.5 0.167 0.174 0.805 1.323 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.198 1.305 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.065000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=685.818182, yerr=8.342860 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 829.480960E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 55.201 55.202 qs_mol_dyn_low 1 2.0 0.003 0.005 54.967 54.975 qs_forces 11 3.9 0.003 0.004 54.896 54.897 qs_energies 11 4.9 0.001 0.001 51.195 51.199 scf_env_do_scf 11 5.9 0.002 0.002 42.971 42.971 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 35.276 35.277 velocity_verlet 10 3.0 0.001 0.002 31.132 31.136 dbcsr_multiply_generic 2055 12.4 0.104 0.109 22.749 22.893 qs_scf_new_mos 99 7.5 0.001 0.001 20.224 20.285 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.223 20.284 ot_scf_mini 99 9.5 0.002 0.002 18.992 19.044 multiply_cannon 2055 13.4 0.245 0.256 17.377 18.665 multiply_cannon_loop 2055 14.4 0.320 0.330 16.037 16.404 rebuild_ks_matrix 110 8.3 0.000 0.000 11.942 11.978 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 11.942 11.978 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.594 10.627 ot_mini 99 10.5 0.001 0.001 10.392 10.444 multiply_cannon_multrec 8220 15.4 3.241 4.885 7.445 8.651 mp_waitall_1 103326 16.6 6.054 7.843 6.054 7.843 init_scf_loop 11 6.9 0.000 0.000 7.647 7.649 qs_ot_get_derivative 99 11.5 0.001 0.002 6.540 6.592 sum_up_and_integrate 110 10.3 0.079 0.080 6.534 6.545 integrate_v_rspace 110 11.3 0.003 0.003 6.455 6.466 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.288 6.300 calculate_rho_elec 110 8.6 0.114 0.115 6.287 6.300 prepare_preconditioner 11 7.9 0.000 0.000 5.987 5.992 make_preconditioner 11 8.9 0.000 0.000 5.987 5.992 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.572 5.639 init_scf_run 11 5.9 0.000 0.001 5.093 5.093 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.093 5.093 dbcsr_mm_accdrv_process 17442 15.9 2.768 3.936 4.074 4.964 qs_ot_get_p 110 10.4 0.001 0.001 4.708 4.768 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.075 4.512 make_m2s 4110 13.4 0.039 0.040 4.095 4.348 make_images 4110 14.4 0.636 0.690 3.965 4.218 pw_transfer 1331 11.6 0.066 0.073 3.950 3.968 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.842 3.864 ot_diis_step 99 11.5 0.012 0.012 3.831 3.831 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.742 3.802 apply_single 110 13.6 0.000 0.000 3.741 3.801 grid_integrate_task_list 110 12.3 3.358 3.534 3.358 3.534 density_rs2pw 110 9.6 0.004 0.004 3.027 3.399 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.364 3.368 fft_wrap_pw1pw2_140 451 13.1 0.838 0.846 3.317 3.350 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.064 3.064 multiply_cannon_sync_h2d 8220 15.4 2.901 3.036 2.901 3.036 cp_fm_cholesky_invert 11 10.9 2.920 2.924 2.920 2.924 wfi_extrapolate 11 7.9 0.001 0.001 2.745 2.745 make_images_data 4110 15.4 0.037 0.042 2.324 2.691 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.668 2.669 hybrid_alltoall_any 4261 16.3 0.200 0.858 2.270 2.626 rs_pw_transfer 902 11.9 0.010 0.011 2.177 2.578 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.546 2.554 cp_fm_diag_elpa_base 48 14.0 2.491 2.517 2.545 2.552 grid_collocate_task_list 110 9.6 2.277 2.541 2.277 2.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.512 2.514 calculate_dm_sparse 110 9.5 0.001 0.001 2.452 2.495 fft3d_ps 1111 14.6 1.137 1.171 2.381 2.396 calculate_first_density_matrix 1 7.0 0.000 0.000 2.252 2.254 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.163 2.177 potential_pw2rs 110 12.3 0.016 0.016 2.077 2.081 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 1.992 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.865 1.892 mp_alltoall_d11v 2046 13.8 1.631 1.876 1.631 1.876 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.778 1.802 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.676 1.681 cp_fm_cholesky_decompose 22 10.9 1.634 1.645 1.634 1.645 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.505 1.629 mp_allgather_i34 2055 14.4 0.523 1.586 0.523 1.586 mp_waitany 9240 13.8 1.074 1.497 1.074 1.497 dbcsr_complete_redistribute 325 12.2 0.559 0.576 1.400 1.484 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.424 1.440 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.484 1.386 mp_irecv_dv 24056 15.7 0.461 1.345 0.461 1.345 qs_create_task_list 11 7.9 0.001 0.001 1.221 1.324 generate_qs_task_list 11 8.9 0.375 0.442 1.220 1.323 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.824 1.273 jit_kernel_multiply 7 15.9 0.993 1.210 0.993 1.210 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.797 1.202 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.128 1.156 rs_gather_matrices 110 12.3 0.325 0.367 0.929 1.154 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.202000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=775.636364, yerr=13.012391 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 1.351668E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.043 86.545 86.545 qs_mol_dyn_low 1 2.0 0.003 0.006 86.231 86.240 qs_forces 11 3.9 0.004 0.004 86.155 86.160 qs_energies 11 4.9 0.001 0.001 82.003 82.005 scf_env_do_scf 11 5.9 0.002 0.002 72.030 72.031 velocity_verlet 10 3.0 0.002 0.002 55.603 55.609 scf_env_do_scf_inner_loop 99 6.5 0.006 0.010 43.551 43.552 init_scf_loop 11 6.9 0.000 0.000 28.408 28.411 dbcsr_multiply_generic 2055 12.4 0.119 0.124 27.973 28.055 prepare_preconditioner 11 7.9 0.000 0.000 26.396 26.403 make_preconditioner 11 8.9 0.000 0.000 26.396 26.403 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.489 25.881 qs_scf_new_mos 99 7.5 0.001 0.001 25.474 25.513 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.474 25.513 ot_scf_mini 99 9.5 0.002 0.002 23.740 23.760 multiply_cannon 2055 13.4 0.346 0.370 21.179 22.001 multiply_cannon_loop 2055 14.4 0.340 0.345 19.426 19.774 cp_fm_upper_to_full 70 14.2 12.812 18.455 12.812 18.455 rebuild_ks_matrix 110 8.3 0.000 0.001 13.980 14.005 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.015 13.979 14.004 ot_mini 99 10.5 0.001 0.001 13.186 13.208 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.666 12.688 dbcsr_complete_redistribute 325 12.2 1.016 1.045 7.443 10.704 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.445 9.708 multiply_cannon_multrec 8220 15.4 4.365 4.573 9.523 9.643 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.891 9.118 mp_alltoall_i22 605 13.7 5.508 8.782 5.508 8.782 qs_ot_get_derivative 99 11.5 0.002 0.002 8.737 8.757 mp_waitall_1 84994 16.7 7.207 7.948 7.207 7.948 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.641 7.680 calculate_rho_elec 110 8.6 0.225 0.226 7.641 7.679 sum_up_and_integrate 110 10.3 0.151 0.152 7.260 7.272 integrate_v_rspace 110 11.3 0.004 0.004 7.109 7.121 init_scf_run 11 5.9 0.000 0.001 5.684 5.684 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.683 5.683 make_m2s 4110 13.4 0.043 0.043 5.127 5.607 qs_ot_get_p 110 10.4 0.001 0.001 5.442 5.459 make_images 4110 14.4 0.879 0.932 4.940 5.420 dbcsr_mm_accdrv_process 11614 15.7 3.153 3.330 5.015 5.293 cp_fm_cholesky_invert 11 10.9 5.186 5.190 5.186 5.190 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.580 5.061 apply_single 110 13.6 0.000 0.000 4.580 5.060 pw_transfer 1331 11.6 0.075 0.076 4.995 5.001 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.543 4.911 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.878 4.883 ot_diis_step 99 11.5 0.015 0.015 4.433 4.433 fft_wrap_pw1pw2_140 451 13.1 1.341 1.348 4.264 4.270 multiply_cannon_sync_h2d 8220 15.4 3.950 3.956 3.950 3.956 qs_ot_p2m_diag 48 11.0 0.151 0.157 3.929 3.938 density_rs2pw 110 9.6 0.004 0.004 3.684 3.718 grid_integrate_task_list 110 12.3 3.659 3.710 3.659 3.710 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.685 3.689 hybrid_alltoall_any 4261 16.3 0.259 0.561 2.806 3.523 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.493 3.493 make_images_data 4110 15.4 0.041 0.044 2.779 3.386 wfi_extrapolate 11 7.9 0.001 0.001 3.301 3.301 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.791 3.249 calculate_dm_sparse 110 9.5 0.001 0.001 3.102 3.126 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.908 2.908 cp_fm_diag_elpa_base 48 14.0 2.368 2.567 2.906 2.906 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.829 2.831 fft3d_ps 1111 14.6 1.298 1.304 2.801 2.810 grid_collocate_task_list 110 9.6 2.632 2.659 2.632 2.659 potential_pw2rs 110 12.3 0.022 0.022 2.397 2.400 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.347 2.354 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.303 2.316 rs_pw_transfer 902 11.9 0.011 0.011 2.263 2.293 calculate_first_density_matrix 1 7.0 0.000 0.000 2.264 2.265 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.200 2.265 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.171 cp_fm_cholesky_decompose 22 10.9 1.983 2.001 1.983 2.001 mp_alltoall_d11v 2046 13.8 1.882 1.977 1.882 1.977 qs_create_task_list 11 7.9 0.004 0.004 1.892 1.940 generate_qs_task_list 11 8.9 0.733 0.786 1.888 1.937 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.913 1.916 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.722 1.757 jit_kernel_multiply 10 15.5 1.659 1.746 1.659 1.746 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.545000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1208.727273, yerr=57.599070 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.096448E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57511. MP_Allreduce 11049 800. MP_Sync 87 MP_Alltoall 2226 2629491. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 207.179 207.180 qs_mol_dyn_low 1 2.0 0.003 0.005 206.804 206.818 qs_forces 11 3.9 0.005 0.005 206.721 206.722 qs_energies 11 4.9 0.001 0.001 201.068 201.080 scf_env_do_scf 11 5.9 0.001 0.001 184.470 184.474 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.139 164.141 dbcsr_multiply_generic 2507 12.6 0.179 0.186 125.083 125.593 qs_scf_new_mos 117 7.6 0.001 0.001 124.204 124.493 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.203 124.492 velocity_verlet 10 3.0 0.001 0.002 123.293 123.294 ot_scf_mini 117 9.6 0.003 0.003 117.625 117.916 multiply_cannon 2507 13.6 0.239 0.246 101.388 102.711 multiply_cannon_loop 2507 14.6 2.062 2.115 99.249 100.802 ot_mini 117 10.6 0.001 0.001 66.425 66.728 multiply_cannon_multrec 60168 15.6 33.373 35.003 41.500 43.378 qs_ot_get_derivative 117 11.6 0.001 0.002 41.622 41.902 rebuild_ks_matrix 128 8.3 0.001 0.001 33.679 34.082 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.679 34.081 mp_waitall_1 267128 16.5 28.812 31.309 28.812 31.309 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.217 30.606 qs_ot_get_p 128 10.4 0.001 0.001 29.342 29.610 multiply_cannon_sync_h2d 60168 15.6 27.533 29.504 27.533 29.504 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.401 25.224 apply_single 128 13.6 0.001 0.001 24.400 25.224 ot_diis_step 117 11.6 0.007 0.008 24.584 24.585 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.787 22.865 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.336 20.584 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.255 20.256 init_scf_loop 11 6.9 0.000 0.001 20.255 20.256 multiply_cannon_metrocomm3 60168 15.6 0.114 0.119 16.160 17.978 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.343 17.378 cp_fm_diag_elpa_base 83 14.4 17.274 17.319 17.340 17.376 prepare_preconditioner 11 7.9 0.000 0.000 15.668 15.712 make_preconditioner 11 8.9 0.000 0.000 15.668 15.712 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.903 15.077 sum_up_and_integrate 128 10.3 0.089 0.108 14.204 14.222 make_m2s 5014 13.6 0.104 0.111 13.769 14.160 integrate_v_rspace 128 11.3 0.004 0.005 14.114 14.134 make_images 5014 14.6 0.398 0.416 13.587 13.988 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.644 13.788 calculate_rho_elec 128 8.7 0.046 0.065 13.643 13.787 init_scf_run 11 5.9 0.000 0.001 12.455 12.455 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.455 12.455 density_rs2pw 128 9.7 0.006 0.007 7.031 10.251 mp_sum_l 7870 13.0 8.656 9.942 8.656 9.942 wfi_extrapolate 11 7.9 0.001 0.001 9.047 9.047 rs_pw_transfer 1046 11.9 0.017 0.019 5.672 8.932 cp_fm_cholesky_invert 11 10.9 8.903 8.911 8.903 8.911 calculate_dm_sparse 128 9.5 0.001 0.001 8.470 8.554 dbcsr_mm_accdrv_process 124484 16.2 3.078 3.239 7.688 8.158 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.866 8.004 pw_transfer 1547 11.6 0.074 0.090 7.779 7.954 multiply_cannon_metrocomm1 60168 15.6 0.087 0.091 6.167 7.896 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.789 7.862 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.577 7.750 make_images_data 5014 15.6 0.066 0.072 6.769 7.632 grid_integrate_task_list 128 12.3 7.027 7.569 7.027 7.569 hybrid_alltoall_any 5200 16.5 0.289 2.244 5.932 7.204 fft_wrap_pw1pw2_140 523 13.2 1.273 1.321 6.622 6.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.743 6.756 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.868 5.998 mp_waitany 16020 13.9 2.619 5.828 2.619 5.828 grid_collocate_task_list 128 9.7 4.550 5.773 4.550 5.773 fft3d_ps 1291 14.7 2.144 2.798 5.345 5.664 mp_alltoall_d11v 2415 14.1 4.248 5.589 4.248 5.589 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.296 2.107 5.350 cp_fm_cholesky_decompose 22 10.9 4.599 4.612 4.599 4.612 potential_pw2rs 128 12.3 0.009 0.011 4.583 4.608 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.180000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.551765 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 835.702784E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57964. MP_Allreduce 11048 965. MP_Sync 87 MP_Alltoall 1969 6546869. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 189.015 189.016 qs_mol_dyn_low 1 2.0 0.003 0.004 188.668 188.681 qs_forces 11 3.9 0.005 0.006 188.575 188.577 qs_energies 11 4.9 0.001 0.002 181.786 181.796 scf_env_do_scf 11 5.9 0.001 0.001 165.508 165.518 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.629 132.632 velocity_verlet 10 3.0 0.001 0.002 119.370 119.372 dbcsr_multiply_generic 2507 12.6 0.188 0.193 97.001 98.225 qs_scf_new_mos 117 7.6 0.001 0.001 92.717 93.219 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.716 93.218 ot_scf_mini 117 9.6 0.004 0.004 87.926 88.520 multiply_cannon 2507 13.6 0.478 0.530 77.261 81.399 multiply_cannon_loop 2507 14.6 1.240 1.273 73.977 76.485 ot_mini 117 10.6 0.001 0.001 49.483 50.048 mp_waitall_1 214728 16.6 24.295 38.764 24.295 38.764 multiply_cannon_multrec 30084 15.6 21.960 27.677 31.557 37.498 rebuild_ks_matrix 128 8.3 0.001 0.001 33.250 33.714 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.249 33.713 init_scf_loop 11 6.9 0.000 0.000 32.788 32.789 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.899 30.337 prepare_preconditioner 11 7.9 0.000 0.000 28.379 28.449 make_preconditioner 11 8.9 0.000 0.000 28.379 28.449 multiply_cannon_metrocomm3 30084 15.6 0.091 0.098 15.707 28.390 qs_ot_get_derivative 117 11.6 0.002 0.005 27.575 28.185 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.046 27.577 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.942 23.173 apply_single 128 13.6 0.001 0.001 21.942 23.173 ot_diis_step 117 11.6 0.014 0.015 21.737 21.739 multiply_cannon_sync_h2d 30084 15.6 19.217 21.125 19.217 21.125 qs_ot_get_p 128 10.4 0.001 0.001 20.241 20.906 cp_fm_cholesky_invert 11 10.9 16.607 16.619 16.607 16.619 make_m2s 5014 13.6 0.090 0.095 14.099 15.728 qs_ot_p2m_diag 83 11.4 0.188 0.216 15.506 15.538 make_images 5014 14.6 1.154 1.341 13.889 15.511 sum_up_and_integrate 128 10.3 0.115 0.130 14.632 14.661 integrate_v_rspace 128 11.3 0.004 0.004 14.516 14.548 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.380 14.380 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.975 14.018 calculate_rho_elec 128 8.7 0.088 0.104 13.975 14.018 init_scf_run 11 5.9 0.000 0.001 11.513 11.514 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.513 11.514 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.269 11.303 cp_fm_diag_elpa_base 83 14.4 11.015 11.113 11.263 11.300 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.841 11.290 multiply_cannon_metrocomm4 27577 15.6 0.103 0.116 3.788 10.686 make_images_data 5014 15.6 0.063 0.073 8.587 10.538 mp_irecv_dv 69486 16.3 3.587 10.299 3.587 10.299 hybrid_alltoall_any 5200 16.5 0.341 1.497 7.345 9.840 density_rs2pw 128 9.7 0.006 0.007 7.363 9.711 dbcsr_mm_accdrv_process 62242 16.2 4.464 5.262 9.054 9.665 pw_transfer 1547 11.6 0.086 0.102 8.717 8.767 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.492 8.544 wfi_extrapolate 11 7.9 0.001 0.001 8.368 8.368 rs_pw_transfer 1046 11.9 0.014 0.017 5.626 7.985 grid_integrate_task_list 128 12.3 7.163 7.651 7.163 7.651 fft_wrap_pw1pw2_140 523 13.2 1.339 1.353 7.523 7.591 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.150 6.970 cp_fm_cholesky_decompose 22 10.9 6.869 6.966 6.869 6.966 calculate_dm_sparse 128 9.5 0.001 0.001 6.443 6.605 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.140 6.148 grid_collocate_task_list 128 9.7 4.700 5.872 4.700 5.872 fft3d_ps 1291 14.7 2.810 2.982 5.792 5.834 mp_sum_l 7870 13.0 3.858 5.495 3.858 5.495 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.303 5.440 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.286 5.348 mp_allgather_i34 2507 14.6 1.850 4.915 1.850 4.915 potential_pw2rs 128 12.3 0.015 0.018 4.887 4.902 mp_waitany 11748 13.9 2.471 4.846 2.471 4.846 mp_alltoall_d11v 2415 14.1 4.121 4.753 4.121 4.753 rs_pw_transfer_RS2PW_140 139 11.5 0.351 0.373 2.064 4.397 mp_sum_d 4479 12.1 2.642 3.953 2.642 3.953 dbcsr_complete_redistribute 395 12.7 0.773 0.863 3.122 3.951 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.016000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=794.363636, yerr=4.734261 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 938.811392E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890532432 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57635. MP_Allreduce 11104 1003. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.067 176.445 176.446 qs_mol_dyn_low 1 2.0 0.003 0.004 175.940 175.953 qs_forces 11 3.9 0.006 0.017 175.845 175.849 qs_energies 11 4.9 0.002 0.010 169.226 169.239 scf_env_do_scf 11 5.9 0.001 0.002 153.572 153.573 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.712 118.713 velocity_verlet 10 3.0 0.002 0.002 113.876 113.879 dbcsr_multiply_generic 2529 12.6 0.181 0.185 82.021 83.145 qs_scf_new_mos 118 7.6 0.001 0.001 80.102 80.402 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.101 80.401 ot_scf_mini 118 9.6 0.004 0.005 75.946 76.315 multiply_cannon 2529 13.6 0.508 0.531 61.978 66.819 multiply_cannon_loop 2529 14.6 0.864 0.893 58.933 61.426 ot_mini 118 10.6 0.001 0.001 42.747 43.097 mp_waitall_1 172006 16.6 25.088 35.393 25.088 35.393 init_scf_loop 11 6.9 0.001 0.006 34.760 34.761 rebuild_ks_matrix 129 8.3 0.001 0.001 31.033 31.457 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 31.032 31.457 prepare_preconditioner 11 7.9 0.000 0.000 30.699 30.738 make_preconditioner 11 8.9 0.000 0.001 30.699 30.738 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.349 29.748 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.991 28.374 multiply_cannon_multrec 20232 15.6 13.696 16.653 22.399 25.284 multiply_cannon_metrocomm3 20232 15.6 0.059 0.063 15.036 25.033 qs_ot_get_derivative 118 11.6 0.002 0.005 22.925 23.284 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.928 20.907 apply_single 129 13.6 0.001 0.001 19.927 20.906 ot_diis_step 118 11.6 0.018 0.018 19.723 19.724 qs_ot_get_p 129 10.4 0.001 0.002 18.480 18.934 multiply_cannon_sync_h2d 20232 15.6 14.493 16.103 14.493 16.103 make_m2s 5058 13.6 0.081 0.087 14.985 15.938 make_images 5058 14.6 1.182 1.268 14.750 15.698 sum_up_and_integrate 129 10.3 0.134 0.146 14.728 14.754 integrate_v_rspace 129 11.3 0.004 0.005 14.594 14.617 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.422 14.456 calculate_rho_elec 129 8.7 0.131 0.147 14.422 14.455 cp_fm_cholesky_invert 11 10.9 14.285 14.295 14.285 14.295 qs_ot_p2m_diag 84 11.4 0.269 0.276 14.195 14.203 cp_dbcsr_syevd 84 12.4 0.006 0.006 13.181 13.181 make_images_data 5058 15.6 0.059 0.066 9.359 10.742 init_scf_run 11 5.9 0.000 0.001 10.538 10.538 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.538 10.538 hybrid_alltoall_any 5245 16.5 0.437 1.995 8.104 10.199 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.004 10.029 cp_fm_diag_elpa_base 84 14.4 9.596 9.747 10.001 10.026 density_rs2pw 129 9.7 0.006 0.006 7.204 9.336 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.055 9.324 multiply_cannon_metrocomm4 17703 15.6 0.062 0.072 3.415 9.141 pw_transfer 1559 11.6 0.087 0.107 8.947 9.054 mp_irecv_dv 50659 16.2 3.293 8.898 3.293 8.898 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 8.720 8.832 dbcsr_mm_accdrv_process 41846 16.2 4.456 5.130 8.144 8.293 fft_wrap_pw1pw2_140 527 13.2 1.432 1.460 7.746 7.864 grid_integrate_task_list 129 12.3 7.349 7.818 7.349 7.818 wfi_extrapolate 11 7.9 0.001 0.001 7.492 7.492 rs_pw_transfer 1054 12.0 0.014 0.015 5.199 7.373 cp_fm_cholesky_decompose 22 10.9 7.286 7.307 7.286 7.307 cp_fm_upper_to_full 106 14.8 5.776 7.260 5.776 7.260 dbcsr_complete_redistribute 397 12.7 1.176 1.211 4.587 6.378 fft3d_ps 1301 14.7 2.765 2.986 5.808 5.893 calculate_dm_sparse 129 9.5 0.001 0.002 5.747 5.843 grid_collocate_task_list 129 9.7 4.949 5.784 4.949 5.784 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.449 5.457 mp_alltoall_d11v 2429 14.1 4.396 5.437 4.396 5.437 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.538 5.249 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.429 5.220 potential_pw2rs 129 12.3 0.021 0.023 4.721 4.730 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.560 4.680 mp_sum_l 7936 13.1 3.224 4.661 3.224 4.661 mp_allgather_i34 2529 14.6 1.548 4.609 1.548 4.609 mp_waitany 11836 13.9 2.384 4.572 2.384 4.572 rs_pw_transfer_RS2PW_140 140 11.5 0.332 0.353 1.962 4.113 transfer_fm_to_dbcsr 11 9.9 0.019 0.031 2.330 4.096 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.026 4.050 mp_alltoall_i22 720 14.1 1.918 3.863 1.918 3.863 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.837 3.839 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.547 3.585 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.446000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.454545, yerr=9.976004 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/18/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 4.353788E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.145610E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+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 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58354. MP_Allreduce 10977 1091. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 187.878 187.879 qs_mol_dyn_low 1 2.0 0.003 0.004 187.524 187.537 qs_forces 11 3.9 0.004 0.005 187.400 187.406 qs_energies 11 4.9 0.001 0.001 180.218 180.231 scf_env_do_scf 11 5.9 0.001 0.002 163.494 163.501 velocity_verlet 10 3.0 0.001 0.002 124.978 124.982 scf_env_do_scf_inner_loop 117 6.6 0.005 0.008 117.139 117.141 dbcsr_multiply_generic 2507 12.6 0.186 0.191 79.362 80.137 qs_scf_new_mos 117 7.6 0.001 0.001 79.532 79.861 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.531 79.861 ot_scf_mini 117 9.6 0.003 0.003 75.071 75.404 multiply_cannon 2507 13.6 0.557 0.594 54.916 58.429 multiply_cannon_loop 2507 14.6 1.179 1.209 51.032 52.971 init_scf_loop 11 6.9 0.000 0.000 46.226 46.227 ot_mini 117 10.6 0.001 0.001 42.505 42.824 prepare_preconditioner 11 7.9 0.000 0.000 42.101 42.129 make_preconditioner 11 8.9 0.000 0.000 42.101 42.129 make_full_inverse_cholesky 11 9.9 0.012 0.023 35.720 40.745 multiply_cannon_multrec 30084 15.6 14.007 19.392 25.908 30.770 rebuild_ks_matrix 128 8.3 0.001 0.001 29.971 30.293 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 29.970 30.292 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.000 27.272 mp_waitall_1 147882 16.7 17.340 27.220 17.340 27.220 qs_ot_get_derivative 117 11.6 0.002 0.003 22.746 23.081 make_m2s 5014 13.6 0.096 0.099 19.990 21.107 make_images 5014 14.6 1.939 2.251 19.685 20.802 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.141 19.694 apply_single 128 13.6 0.001 0.001 19.141 19.694 ot_diis_step 117 11.6 0.018 0.019 19.632 19.633 qs_ot_get_p 128 10.4 0.001 0.001 18.896 19.266 cp_fm_upper_to_full 105 14.8 11.403 16.799 11.403 16.799 cp_fm_cholesky_invert 11 10.9 16.084 16.094 16.084 16.094 multiply_cannon_metrocomm3 30084 15.6 0.048 0.050 6.514 15.686 sum_up_and_integrate 128 10.3 0.140 0.153 14.795 14.821 qs_ot_p2m_diag 83 11.4 0.343 0.391 14.729 14.780 integrate_v_rspace 128 11.3 0.004 0.004 14.655 14.685 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.622 14.654 calculate_rho_elec 128 8.7 0.173 0.189 14.621 14.653 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.450 13.452 dbcsr_complete_redistribute 395 12.7 1.508 1.617 9.081 12.799 multiply_cannon_sync_h2d 30084 15.6 11.718 12.723 11.718 12.723 make_images_data 5014 15.6 0.062 0.066 10.778 12.688 dbcsr_mm_accdrv_process 62264 16.2 7.267 8.178 11.477 11.991 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.710 11.438 hybrid_alltoall_any 5200 16.5 0.527 2.217 9.691 11.313 init_scf_run 11 5.9 0.000 0.001 10.806 10.807 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.805 10.807 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.264 10.281 cp_fm_diag_elpa_base 83 14.4 9.307 9.627 10.258 10.273 transfer_fm_to_dbcsr 11 9.9 0.001 0.003 6.358 9.989 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.415 9.654 mp_alltoall_i22 716 14.1 5.585 9.312 5.585 9.312 pw_transfer 1547 11.6 0.087 0.103 9.185 9.272 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.958 9.048 density_rs2pw 128 9.7 0.006 0.006 7.031 8.279 grid_integrate_task_list 128 12.3 7.514 8.082 7.514 8.082 fft_wrap_pw1pw2_140 523 13.2 1.565 1.595 7.964 8.059 wfi_extrapolate 11 7.9 0.001 0.001 7.702 7.703 cp_fm_cholesky_decompose 22 10.9 7.481 7.581 7.481 7.581 multiply_cannon_metrocomm4 25070 15.6 0.078 0.090 2.823 6.691 mp_irecv_dv 76098 16.2 2.677 6.428 2.677 6.428 calculate_dm_sparse 128 9.5 0.001 0.001 6.139 6.231 rs_pw_transfer 1046 11.9 0.013 0.014 4.704 6.027 fft3d_ps 1291 14.7 2.843 2.924 5.874 5.941 grid_collocate_task_list 128 9.7 5.078 5.800 5.078 5.800 mp_alltoall_d11v 2415 14.1 5.032 5.702 5.032 5.702 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.454 5.500 potential_pw2rs 128 12.3 0.024 0.024 4.548 4.564 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.467 4.471 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.383 4.467 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.364 4.457 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.142 4.206 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.879000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.636364, yerr=18.041733 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.511805E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58308. MP_Allreduce 10985 1176. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.031 173.449 173.449 qs_mol_dyn_low 1 2.0 0.003 0.003 173.082 173.099 qs_forces 11 3.9 0.004 0.005 172.958 172.965 qs_energies 11 4.9 0.001 0.001 165.386 165.393 scf_env_do_scf 11 5.9 0.001 0.003 147.901 147.910 velocity_verlet 10 3.0 0.002 0.002 113.641 113.646 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 112.067 112.069 dbcsr_multiply_generic 2485 12.5 0.180 0.192 73.894 74.319 qs_scf_new_mos 116 7.6 0.001 0.001 73.451 73.552 qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.451 73.551 ot_scf_mini 116 9.6 0.003 0.004 69.081 69.177 multiply_cannon 2485 13.5 0.577 0.612 54.000 58.080 multiply_cannon_loop 2485 14.5 0.440 0.450 49.497 50.268 ot_mini 116 10.6 0.001 0.001 39.406 39.502 init_scf_loop 11 6.9 0.000 0.000 35.687 35.690 mp_waitall_1 124680 16.7 26.018 33.400 26.018 33.400 prepare_preconditioner 11 7.9 0.000 0.000 31.728 31.758 make_preconditioner 11 8.9 0.000 0.000 31.728 31.758 rebuild_ks_matrix 127 8.3 0.001 0.001 29.866 29.930 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.021 29.866 29.929 make_full_inverse_cholesky 11 9.9 0.015 0.027 29.545 29.825 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.120 27.176 multiply_cannon_multrec 9940 15.5 10.283 14.681 17.552 20.588 qs_ot_get_derivative 116 11.6 0.002 0.003 19.637 19.740 ot_diis_step 116 11.6 0.019 0.020 19.700 19.700 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.307 19.552 apply_single 127 13.6 0.001 0.001 19.306 19.551 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.137 19.090 make_m2s 4970 13.5 0.067 0.069 16.297 18.482 make_images 4970 14.5 2.274 2.740 15.992 18.170 cp_fm_cholesky_invert 11 10.9 18.021 18.027 18.021 18.027 qs_ot_get_p 127 10.4 0.001 0.001 16.859 16.951 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.426 15.464 calculate_rho_elec 127 8.7 0.254 0.265 15.425 15.464 sum_up_and_integrate 127 10.3 0.178 0.187 15.019 15.071 integrate_v_rspace 127 11.3 0.004 0.004 14.840 14.897 qs_ot_p2m_diag 82 11.4 0.490 0.501 13.086 13.105 make_images_data 4970 15.5 0.050 0.059 9.981 12.517 multiply_cannon_sync_h2d 9940 15.5 11.552 12.164 11.552 12.164 hybrid_alltoall_any 5155 16.4 0.812 3.794 9.741 12.083 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.931 11.932 init_scf_run 11 5.9 0.000 0.001 10.619 10.619 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.619 10.619 pw_transfer 1535 11.6 0.086 0.096 9.648 9.671 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.425 9.454 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.985 8.998 cp_fm_diag_elpa_base 82 14.4 8.737 8.830 8.978 8.991 fft_wrap_pw1pw2_140 519 13.2 1.906 1.938 8.324 8.356 grid_integrate_task_list 127 12.3 7.673 8.123 7.673 8.123 cp_fm_cholesky_decompose 22 10.9 7.987 8.099 7.987 8.099 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.654 8.062 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.886 7.946 density_rs2pw 127 9.7 0.006 0.006 6.995 7.866 wfi_extrapolate 11 7.9 0.001 0.001 7.641 7.641 dbcsr_mm_accdrv_process 20590 16.1 2.582 3.427 6.897 7.521 mp_allgather_i34 2485 14.5 2.709 7.054 2.709 7.054 calculate_dm_sparse 127 9.5 0.001 0.001 6.042 6.131 grid_collocate_task_list 127 9.7 5.353 6.044 5.353 6.044 mp_alltoall_d11v 2401 14.1 5.250 5.976 5.250 5.976 fft3d_ps 1281 14.7 2.740 2.808 5.918 5.949 dbcsr_complete_redistribute 393 12.7 2.113 2.148 5.241 5.634 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.297 5.299 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 5.227 5.262 rs_pw_transfer 1038 11.9 0.013 0.014 4.144 5.051 potential_pw2rs 127 12.3 0.026 0.027 4.453 4.463 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.848 4.286 mp_irecv_dv 28618 15.9 1.812 4.194 1.812 4.194 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.134 4.166 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.563 3.880 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.460 3.768 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.676 3.702 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.646 3.655 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.516 3.590 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.480 3.517 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.449000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1402.000000, yerr=45.109967 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/20/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 11.696234E+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 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 3.026076E+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 721350290592 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58886. MP_Allreduce 11047 1513. MP_Sync 87 MP_Alltoall 1712 36974169. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 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 0.029 0.058 301.450 301.452 qs_mol_dyn_low 1 2.0 0.003 0.004 300.914 300.926 qs_forces 11 3.9 0.005 0.005 300.812 300.817 qs_energies 11 4.9 0.001 0.001 291.526 291.532 scf_env_do_scf 11 5.9 0.002 0.002 269.352 269.370 velocity_verlet 10 3.0 0.002 0.002 216.051 216.058 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 142.848 142.849 init_scf_loop 11 6.9 0.000 0.000 126.251 126.253 prepare_preconditioner 11 7.9 0.000 0.000 121.151 121.172 make_preconditioner 11 8.9 0.000 0.000 121.151 121.172 make_full_inverse_cholesky 11 9.9 0.037 0.039 96.198 118.313 qs_scf_new_mos 117 7.6 0.001 0.001 92.130 92.225 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.129 92.224 ot_scf_mini 117 9.6 0.004 0.004 87.333 87.373 dbcsr_multiply_generic 2507 12.6 0.212 0.225 83.903 84.548 cp_fm_upper_to_full 105 14.8 53.865 77.839 53.865 77.839 multiply_cannon 2507 13.6 0.705 0.732 58.831 59.884 multiply_cannon_loop 2507 14.6 0.472 0.481 54.932 56.404 ot_mini 117 10.6 0.001 0.001 44.887 44.922 dbcsr_complete_redistribute 395 12.7 3.980 4.027 30.546 44.703 copy_fm_to_dbcsr 209 11.7 0.001 0.002 27.212 41.329 transfer_fm_to_dbcsr 11 9.9 0.029 0.032 24.907 38.884 rebuild_ks_matrix 128 8.3 0.001 0.001 38.342 38.409 qs_ks_build_kohn_sham_matrix 128 9.3 0.022 0.022 38.342 38.408 mp_alltoall_i22 716 14.1 22.720 36.711 22.720 36.711 qs_ks_update_qs_env 128 7.6 0.001 0.001 35.392 35.457 cp_fm_cholesky_invert 11 10.9 33.353 33.359 33.353 33.359 mp_waitall_1 103674 16.8 28.795 32.600 28.795 32.600 qs_ot_get_p 128 10.4 0.001 0.001 26.853 26.932 qs_ot_get_derivative 117 11.6 0.002 0.003 24.259 24.303 qs_ot_p2m_diag 83 11.4 0.878 0.884 22.682 22.710 make_m2s 5014 13.6 0.076 0.077 20.388 21.571 make_images 5014 14.6 3.735 3.859 19.909 21.095 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.951 20.953 ot_diis_step 117 11.6 0.022 0.023 20.593 20.593 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.417 20.433 calculate_rho_elec 128 8.7 0.481 0.483 20.416 20.433 multiply_cannon_metrocomm3 10028 15.6 0.023 0.026 18.849 20.174 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.829 20.049 apply_single 128 13.6 0.001 0.001 19.829 20.049 sum_up_and_integrate 128 10.3 0.321 0.323 19.590 19.674 integrate_v_rspace 128 11.3 0.004 0.004 19.269 19.352 multiply_cannon_multrec 10028 15.6 10.502 12.210 17.889 17.951 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.724 17.724 cp_fm_diag_elpa_base 83 14.4 13.260 14.879 17.720 17.720 multiply_cannon_sync_h2d 10028 15.6 15.661 15.684 15.661 15.684 make_images_data 5014 15.6 0.058 0.063 11.173 13.109 hybrid_alltoall_any 5200 16.5 1.300 3.048 11.256 13.107 init_scf_run 11 5.9 0.000 0.001 12.128 12.128 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.128 12.128 pw_transfer 1547 11.6 0.093 0.095 11.421 11.429 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 11.184 11.191 fft_wrap_pw1pw2_140 523 13.2 3.066 3.096 9.929 9.944 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.539 9.574 mp_alltoall_d11v 2415 14.1 8.323 9.064 8.323 9.064 wfi_extrapolate 11 7.9 0.001 0.001 9.030 9.030 dbcsr_mm_accdrv_process 20762 16.1 3.781 5.519 7.149 8.964 cp_fm_cholesky_decompose 22 10.9 8.821 8.871 8.821 8.871 grid_integrate_task_list 128 12.3 8.579 8.769 8.579 8.769 density_rs2pw 128 9.7 0.006 0.006 7.967 8.097 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.980 7.986 calculate_dm_sparse 128 9.5 0.001 0.001 6.631 6.702 grid_collocate_task_list 128 9.7 6.362 6.401 6.362 6.401 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.216 6.300 rs_scatter_matrices 139 9.7 3.673 4.526 6.051 6.282 fft3d_ps 1291 14.7 2.842 2.847 6.264 6.282 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.989 6.066 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=301.452000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2769.818182, yerr=138.766526 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 1.255645E+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 37489430. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.040 85.063 85.064 qs_energies 1 2.0 0.000 0.000 84.607 84.620 ls_scf 1 3.0 0.000 0.000 83.671 83.685 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.726 72.920 multiply_cannon 111 7.7 0.017 0.021 55.798 56.996 multiply_cannon_loop 111 8.7 0.207 0.221 52.394 53.859 ls_scf_main 1 4.0 0.000 0.000 52.388 52.388 density_matrix_trs4 2 5.0 0.002 0.003 46.848 46.938 ls_scf_init_scf 1 4.0 0.000 0.000 28.243 28.244 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.151 27.201 mp_waitall_1 11031 10.9 22.371 25.241 22.371 25.241 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.034 25.058 multiply_cannon_multrec 2664 9.7 8.172 8.910 15.612 17.379 multiply_cannon_sync_h2d 2664 9.7 13.563 15.021 13.563 15.021 make_m2s 222 7.7 0.008 0.011 13.192 13.659 make_images 222 8.7 0.098 0.110 13.170 13.639 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.558 12.452 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.431 8.895 make_images_data 222 9.7 0.004 0.005 7.711 8.300 hybrid_alltoall_any 227 10.6 0.215 1.835 6.580 8.067 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.605 7.057 8.035 dbcsr_mm_accdrv_process_sort 4760 11.4 6.346 7.255 6.346 7.255 calculate_norms 4752 9.8 5.547 6.221 5.547 6.221 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.052 5.188 mp_sum_l 807 5.4 3.209 5.148 3.209 5.148 make_images_sizes 222 9.7 0.000 0.000 0.781 3.776 mp_alltoall_i44 222 10.7 0.781 3.776 0.781 3.776 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.377 3.708 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.051 3.526 mp_irecv_dv 6231 10.9 2.035 3.496 2.035 3.496 arnoldi_extremal 4 6.8 0.000 0.000 3.254 3.283 arnoldi_normal_ev 4 7.8 0.001 0.003 3.254 3.283 build_subspace 16 8.4 0.009 0.012 3.150 3.153 ls_scf_post 1 4.0 0.000 0.000 3.040 3.054 ls_scf_store_result 1 5.0 0.000 0.000 2.860 2.901 dbcsr_special_finalize 555 9.7 0.005 0.006 2.350 2.883 dbcsr_merge_single_wm 555 10.7 0.457 0.580 2.341 2.874 make_images_pack 222 9.7 2.205 2.625 2.207 2.626 dbcsr_sort_data 658 11.4 2.143 2.616 2.143 2.616 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.360 2.580 dbcsr_matrix_vector_mult_local 304 10.0 2.072 2.457 2.074 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.290 2.390 buffer_matrices_ensure_size 222 8.7 1.751 2.121 1.751 2.121 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.777 1.778 rebuild_ks_matrix 3 7.3 0.000 0.000 1.767 1.769 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.767 1.769 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.064000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1127.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 2.078290E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.058 91.763 91.765 qs_energies 1 2.0 0.000 0.001 91.242 91.246 ls_scf 1 3.0 0.000 0.002 89.891 89.895 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.790 76.163 multiply_cannon 111 7.7 0.029 0.042 53.593 56.927 ls_scf_main 1 4.0 0.000 0.002 55.289 55.299 multiply_cannon_loop 111 8.7 0.116 0.123 50.339 53.292 density_matrix_trs4 2 5.0 0.002 0.004 49.475 49.666 ls_scf_init_scf 1 4.0 0.000 0.002 31.063 31.065 mp_waitall_1 9105 10.9 21.546 30.869 21.546 30.869 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.864 29.984 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.424 27.441 multiply_cannon_multrec 1332 9.7 13.093 16.862 22.406 27.375 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 12.054 21.585 make_m2s 222 7.7 0.006 0.007 15.363 16.008 make_images 222 8.7 1.576 1.967 15.333 15.979 dbcsr_mm_accdrv_process 4041 10.4 0.302 0.443 8.918 10.451 dbcsr_mm_accdrv_process_sort 4041 11.4 8.513 10.027 8.513 10.027 make_images_data 222 9.7 0.004 0.004 8.863 9.690 hybrid_alltoall_any 227 10.6 0.522 2.491 8.290 9.168 mp_sum_l 807 5.4 5.530 9.164 5.530 9.164 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.251 7.651 mp_irecv_dv 3311 11.0 3.231 7.594 3.231 7.594 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.322 7.308 calculate_norms 2376 9.8 6.005 6.817 6.005 6.817 multiply_cannon_sync_h2d 1332 9.7 4.766 5.833 4.766 5.833 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.115 5.325 arnoldi_extremal 4 6.8 0.000 0.000 4.692 4.713 arnoldi_normal_ev 4 7.8 0.001 0.005 4.692 4.713 build_subspace 16 8.4 0.014 0.021 4.434 4.440 ls_scf_post 1 4.0 0.000 0.001 3.539 3.544 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.151 3.403 ls_scf_store_result 1 5.0 0.000 0.000 3.235 3.358 dbcsr_matrix_vector_mult_local 304 10.0 2.736 3.221 2.739 3.223 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.640 2.764 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.260 2.673 make_images_pack 222 9.7 2.029 2.421 2.031 2.423 mp_allgather_i34 111 8.7 0.953 2.269 0.953 2.269 dbcsr_sort_data 436 11.2 1.841 2.086 1.841 2.086 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.873 1.876 rebuild_ks_matrix 3 7.3 0.000 0.000 1.859 1.863 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.007 1.859 1.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.765000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 2.770801E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.054 94.482 94.483 qs_energies 1 2.0 0.000 0.000 93.854 93.858 ls_scf 1 3.0 0.000 0.001 92.406 92.411 dbcsr_multiply_generic 111 6.7 0.016 0.018 77.089 77.324 ls_scf_main 1 4.0 0.000 0.003 57.872 57.875 multiply_cannon 111 7.7 0.046 0.100 53.353 57.550 multiply_cannon_loop 111 8.7 0.099 0.105 49.680 53.637 density_matrix_trs4 2 5.0 0.002 0.004 51.834 52.027 mp_waitall_1 7281 11.0 24.124 34.328 24.124 34.328 ls_scf_init_scf 1 4.0 0.001 0.006 30.904 30.907 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.718 29.799 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.264 27.278 multiply_cannon_multrec 888 9.7 12.564 15.058 21.202 24.247 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.276 23.474 make_m2s 222 7.7 0.006 0.007 16.889 18.201 make_images 222 8.7 1.968 2.302 16.851 18.161 make_images_data 222 9.7 0.003 0.004 9.711 10.866 hybrid_alltoall_any 227 10.6 0.618 2.859 9.389 10.643 dbcsr_mm_accdrv_process 3754 10.4 0.238 0.416 8.162 9.421 dbcsr_mm_accdrv_process_sort 3754 11.4 7.793 9.004 7.793 9.004 mp_sum_l 807 5.4 5.269 8.820 5.269 8.820 multiply_cannon_sync_h2d 888 9.7 6.123 7.574 6.123 7.574 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.429 7.050 mp_irecv_dv 2335 11.1 2.414 7.006 2.414 7.006 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.058 6.863 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.754 6.686 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.987 5.166 arnoldi_extremal 4 6.8 0.000 0.000 5.068 5.087 arnoldi_normal_ev 4 7.8 0.001 0.005 5.068 5.087 build_subspace 16 8.4 0.014 0.020 4.748 4.754 calculate_norms 1584 9.8 4.259 4.623 4.259 4.623 mp_allgather_i34 111 8.7 1.512 3.834 1.512 3.834 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.430 3.748 ls_scf_post 1 4.0 0.000 0.002 3.630 3.637 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.576 3.007 3.578 ls_scf_store_result 1 5.0 0.000 0.000 3.349 3.456 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.848 2.953 dbcsr_sort_data 325 11.1 1.887 2.156 1.887 2.156 make_images_pack 222 9.7 1.815 2.097 1.818 2.099 dbcsr_data_release 9322 10.9 1.323 2.031 1.323 2.031 make_images_sizes 222 9.7 0.000 0.000 0.862 1.921 mp_alltoall_i44 222 10.7 0.862 1.921 0.862 1.921 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.909 1.912 rebuild_ks_matrix 3 7.3 0.000 0.000 1.889 1.892 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.889 1.892 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.483000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2146.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 3.327947E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.052 97.600 97.602 qs_energies 1 2.0 0.000 0.000 96.924 96.927 ls_scf 1 3.0 0.002 0.019 95.226 95.231 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.908 79.162 ls_scf_main 1 4.0 0.008 0.069 59.189 59.192 multiply_cannon 111 7.7 0.073 0.185 51.948 56.490 density_matrix_trs4 2 5.0 0.002 0.003 53.047 53.213 multiply_cannon_loop 111 8.7 0.114 0.124 46.846 49.703 ls_scf_init_scf 1 4.0 0.000 0.002 32.791 32.793 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.567 31.639 mp_waitall_1 6369 11.0 23.061 29.800 23.061 29.800 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.087 29.099 multiply_cannon_multrec 1332 9.7 14.189 17.339 22.150 24.629 make_m2s 222 7.7 0.006 0.007 21.229 22.706 make_images 222 8.7 3.131 3.591 21.179 22.658 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.424 17.305 make_images_data 222 9.7 0.004 0.004 11.892 13.523 hybrid_alltoall_any 227 10.6 0.796 3.792 11.192 13.009 dbcsr_mm_accdrv_process 3641 10.4 0.234 0.405 7.599 9.167 dbcsr_mm_accdrv_process_sort 3641 11.4 7.225 8.749 7.225 8.749 mp_sum_l 807 5.4 4.178 7.815 4.178 7.815 multiply_cannon_sync_h2d 1332 9.7 5.461 6.281 5.461 6.281 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.163 6.177 multiply_cannon_metrocomm4 1110 9.7 0.004 0.007 2.078 6.006 mp_irecv_dv 3229 10.9 2.055 5.921 2.055 5.921 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.569 5.866 arnoldi_extremal 4 6.8 0.000 0.000 5.266 5.280 arnoldi_normal_ev 4 7.8 0.001 0.005 5.266 5.279 build_subspace 16 8.4 0.014 0.021 4.923 4.930 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.585 4.753 mp_allgather_i34 111 8.7 2.224 4.683 2.224 4.683 calculate_norms 2376 9.8 4.218 4.593 4.218 4.593 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.600 3.915 dbcsr_matrix_vector_mult_local 304 10.0 3.164 3.660 3.166 3.662 dbcsr_sort_data 658 11.4 3.056 3.436 3.056 3.436 dbcsr_special_finalize 555 9.7 0.006 0.007 2.818 3.249 ls_scf_post 1 4.0 0.000 0.000 3.243 3.248 dbcsr_merge_single_wm 555 10.7 0.537 0.669 2.809 3.241 ls_scf_store_result 1 5.0 0.000 0.000 2.969 3.042 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.981 3.020 dbcsr_data_release 10477 10.7 1.578 2.407 1.578 2.407 dbcsr_finalize 304 7.8 0.049 0.061 1.787 1.975 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.953 1.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.602000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2698.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 4.685664E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.064 99.188 99.189 qs_energies 1 2.0 0.000 0.000 98.338 98.342 ls_scf 1 3.0 0.000 0.000 96.403 96.412 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.907 78.144 ls_scf_main 1 4.0 0.000 0.000 62.133 62.134 multiply_cannon 111 7.7 0.072 0.130 55.463 60.752 density_matrix_trs4 2 5.0 0.002 0.003 54.907 55.020 multiply_cannon_loop 111 8.7 0.069 0.078 50.894 52.385 mp_waitall_1 5436 11.0 26.453 32.065 26.453 32.065 ls_scf_init_scf 1 4.0 0.000 0.000 30.661 30.666 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.396 29.436 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.221 27.233 multiply_cannon_multrec 444 9.7 14.072 16.233 21.207 23.438 make_m2s 222 7.7 0.004 0.005 17.652 20.208 make_images 222 8.7 3.712 4.420 17.591 20.148 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.279 16.387 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.048 14.941 make_images_data 222 9.7 0.003 0.004 9.925 12.384 hybrid_alltoall_any 227 10.6 0.789 3.761 9.750 12.192 dbcsr_mm_accdrv_process 3003 10.4 0.197 0.343 6.841 7.969 multiply_cannon_sync_h2d 444 9.7 6.560 7.861 6.560 7.861 dbcsr_mm_accdrv_process_sort 3003 11.4 6.527 7.626 6.527 7.626 mp_allgather_i34 111 8.7 2.794 6.995 2.794 6.995 arnoldi_extremal 4 6.8 0.000 0.000 5.804 5.817 arnoldi_normal_ev 4 7.8 0.002 0.006 5.804 5.817 build_subspace 16 8.4 0.015 0.020 5.404 5.414 mp_sum_l 807 5.4 2.842 5.226 2.842 5.226 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.673 4.814 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.155 4.339 dbcsr_matrix_vector_mult_local 304 10.0 3.636 4.123 3.638 4.125 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.925 3.933 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.569 3.699 calculate_norms 792 9.8 3.543 3.677 3.543 3.677 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.600 3.630 ls_scf_post 1 4.0 0.000 0.000 3.609 3.612 mp_irecv_dv 1241 11.2 1.582 3.610 1.582 3.610 make_images_sizes 222 9.7 0.000 0.000 1.097 3.521 mp_alltoall_i44 222 10.7 1.097 3.521 1.097 3.521 ls_scf_store_result 1 5.0 0.000 0.000 3.385 3.430 dbcsr_finalize 304 7.8 0.062 0.078 2.195 2.268 dbcsr_merge_all 275 8.9 0.474 0.528 2.045 2.107 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.079 2.080 rebuild_ks_matrix 3 7.3 0.000 0.000 2.047 2.048 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.047 2.048 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.189000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3675.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_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 8.751755E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.088 0.102 108.371 108.372 qs_energies 1 2.0 0.000 0.000 106.958 106.970 ls_scf 1 3.0 0.000 0.000 104.022 104.034 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.671 77.795 ls_scf_main 1 4.0 0.000 0.000 65.997 65.998 density_matrix_trs4 2 5.0 0.002 0.003 56.775 56.841 multiply_cannon 111 7.7 0.197 0.271 49.912 51.532 multiply_cannon_loop 111 8.7 0.068 0.070 46.578 47.545 ls_scf_init_scf 1 4.0 0.000 0.000 34.355 34.355 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.802 32.818 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.964 29.973 mp_waitall_1 4527 11.1 22.527 25.901 22.527 25.901 make_m2s 222 7.7 0.005 0.005 24.060 24.929 make_images 222 8.7 4.583 4.966 23.954 24.821 multiply_cannon_multrec 444 9.7 17.800 18.700 22.466 23.155 hybrid_alltoall_any 227 10.6 1.660 3.625 13.093 15.972 make_images_data 222 9.7 0.003 0.003 13.289 15.614 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.640 11.209 multiply_cannon_sync_h2d 444 9.7 8.851 8.889 8.851 8.889 arnoldi_extremal 4 6.8 0.000 0.000 7.301 7.316 arnoldi_normal_ev 4 7.8 0.003 0.009 7.301 7.315 build_subspace 16 8.4 0.026 0.035 6.728 6.738 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.384 5.520 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.040 5.305 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.158 5.259 dbcsr_matrix_vector_mult_local 304 10.0 4.897 5.188 4.899 5.190 dbcsr_mm_accdrv_process 1814 10.4 0.231 0.317 4.497 4.636 dbcsr_mm_accdrv_process_sort 1814 11.4 4.197 4.338 4.197 4.338 ls_scf_post 1 4.0 0.000 0.000 3.670 3.682 make_images_sizes 222 9.7 0.000 0.000 1.444 3.494 mp_alltoall_i44 222 10.7 1.443 3.494 1.443 3.494 ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.434 calculate_norms 792 9.8 3.238 3.271 3.238 3.271 dbcsr_finalize 304 7.8 0.082 0.089 3.087 3.162 mp_allgather_i34 111 8.7 0.973 2.945 0.973 2.945 dbcsr_merge_all 275 8.9 0.893 0.916 2.871 2.942 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.906 2.906 dbcsr_complete_redistribute 5 7.6 1.437 1.495 2.772 2.881 dbcsr_data_release 12724 10.6 2.325 2.838 2.325 2.838 matrix_ls_to_qs 2 6.0 0.000 0.000 2.428 2.540 dbcsr_sort_data 325 11.1 2.442 2.499 2.442 2.499 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.477 2.478 rebuild_ks_matrix 3 7.3 0.000 0.000 2.411 2.412 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.411 2.412 dbcsr_new_transposed 4 7.5 0.244 0.256 2.331 2.350 dbcsr_frobenius_norm 74 6.6 2.058 2.138 2.198 2.240 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.203 dbcsr_add_anytype 103 7.2 0.859 0.892 2.134 2.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.372000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6841.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.649600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 229097419. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.080 229.402 229.405 qs_mol_dyn_low 1 2.0 0.003 0.018 228.114 228.462 qs_forces 5 3.8 0.005 0.047 228.003 228.008 qs_energies 5 4.8 0.001 0.018 224.943 224.968 scf_env_do_scf 5 5.8 0.001 0.003 208.029 208.034 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 181.427 181.430 qs_scf_new_mos 105 7.6 0.000 0.001 140.274 140.439 qs_scf_loop_do_ot 105 8.6 0.001 0.005 140.274 140.438 dbcsr_multiply_generic 1445 12.2 0.125 0.134 132.759 133.129 ot_scf_mini 105 9.6 0.003 0.005 130.610 130.778 multiply_cannon 1445 13.2 0.273 0.286 114.373 116.918 multiply_cannon_loop 1445 14.2 2.376 2.488 112.610 113.727 velocity_verlet 4 3.0 0.001 0.002 105.361 105.363 ot_mini 105 10.6 0.001 0.002 58.590 58.731 multiply_cannon_multrec 69360 15.2 31.837 37.260 39.430 45.193 qs_ot_get_p 112 10.4 0.001 0.001 42.546 42.837 mp_waitall_1 488190 16.1 32.695 40.006 32.695 40.006 qs_ot_get_derivative 55 11.6 0.001 0.001 37.054 37.174 multiply_cannon_sync_h2d 69360 15.2 30.874 35.202 30.874 35.202 multiply_cannon_metrocomm3 69360 15.2 0.194 0.204 24.046 32.739 qs_ot_p2m_diag 40 11.0 0.020 0.032 31.877 31.982 rebuild_ks_matrix 110 8.4 0.000 0.000 29.475 29.658 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.021 29.474 29.658 cp_dbcsr_syevd 40 12.0 0.002 0.004 28.905 28.905 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.022 27.188 init_scf_loop 7 6.6 0.001 0.009 26.573 26.576 cp_fm_syevd 40 13.0 0.000 0.001 23.392 23.532 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.974 23.291 apply_single 62 13.6 0.000 0.000 22.974 23.291 prepare_preconditioner 7 7.6 0.000 0.001 21.690 21.726 make_preconditioner 7 8.6 0.000 0.003 21.690 21.726 ot_new_cg_direction 55 11.6 0.001 0.002 20.918 20.918 cp_fm_redistribute_end 40 14.0 9.355 18.661 9.359 18.663 cp_fm_syevd_base 40 14.0 9.295 18.603 9.295 18.603 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.664 17.949 calculate_rho_elec 110 8.6 0.030 0.033 17.663 17.949 make_full_inverse_cholesky 7 9.6 0.000 0.003 14.618 14.680 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.282 14.473 init_scf_run 5 5.8 0.000 0.001 14.148 14.149 scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.148 14.149 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.252 13.379 rs_pw_transfer 690 11.5 0.011 0.013 11.875 13.041 density_rs2pw 110 9.6 0.006 0.007 11.775 12.946 pw_transfer 1645 12.4 0.083 0.106 12.442 12.631 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.300 12.495 mp_sum_l 4684 12.4 11.373 12.322 11.373 12.322 calculate_dm_sparse 110 9.5 0.000 0.001 11.198 11.341 fft_wrap_pw1pw2_240 915 15.0 1.188 1.273 10.473 10.651 qs_vxc_create 110 10.4 0.002 0.004 10.604 10.646 cp_fm_cholesky_invert 7 10.6 10.154 10.162 10.154 10.162 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.967 10.032 check_diag 80 13.5 8.586 8.860 9.680 9.820 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 9.677 9.693 acc_transpose_blocks 69360 15.2 0.353 0.371 9.106 9.439 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.262 9.328 calculate_first_density_matrix 1 7.0 0.000 0.004 9.300 9.313 sum_up_and_integrate 60 10.3 0.028 0.032 8.875 8.888 integrate_v_rspace 60 11.3 0.002 0.002 8.847 8.861 fft3d_pb 915 16.0 2.389 2.637 8.530 8.721 dbcsr_mm_accdrv_process 154766 15.8 3.991 4.135 7.461 8.212 multiply_cannon_metrocomm1 69360 15.2 0.089 0.096 3.991 7.708 xc_rho_set_and_dset_create 110 12.4 0.075 0.103 7.411 7.651 acc_transpose_blocks_kernels 69360 16.2 0.852 0.901 7.232 7.492 xc_vxc_pw_create 60 11.3 0.039 0.052 7.102 7.143 make_m2s 2890 13.2 0.080 0.090 6.554 7.119 make_images 2890 14.2 0.239 0.258 6.447 7.006 make_full_single_inverse 7 9.6 0.001 0.035 6.803 6.839 jit_kernel_transpose 5 15.0 6.380 6.608 6.380 6.608 xc_pw_derive 510 13.4 0.005 0.006 6.371 6.427 mp_alltoall_z22v 2340 17.7 5.615 5.925 5.615 5.925 mp_waitany 7680 13.5 4.561 5.825 4.561 5.825 potential_pw2rs 60 12.3 0.003 0.003 5.016 5.040 multiply_cannon_metrocomm4 67915 15.2 0.180 0.201 2.059 4.686 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.405000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=556.000000, yerr=3.633180 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 4aed5d1be1dbc943847ecc7c13c1b16a2985cc7a Summary: empty Status: OK