=== 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: e11c7d516051bca81e6f2d871996ae10be493433 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.12.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/01 job id: 44023366 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/02 job id: 44023372 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/03 job id: 44023373 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/04 job id: 44023431 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/05 job id: 44023436 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/06 job id: 44023440 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/07 job id: 44023441 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/08 job id: 44023443 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/09 job id: 44023445 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/10 job id: 44023447 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/11 job id: 44023449 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/12 job id: 44023451 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/13 job id: 44023454 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/14 job id: 44023460 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/15 job id: 44023464 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/16 job id: 44023472 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/17 job id: 44023475 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/18 job id: 44023479 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/19 job id: 44023481 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/20 job id: 44023488 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/21 job id: 44023491 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/22 job id: 44023494 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/23 job id: 44023496 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/24 job id: 44023499 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/25 job id: 44023502 --- 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/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/26 job id: 44023505 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 0.022 0.036 134.532 134.533 farming_run 1 2.0 133.954 133.958 134.505 134.508 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.455284E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.027 115.403 115.403 qs_energies 1 2.0 0.000 0.000 115.123 115.124 mp2_main 1 3.0 0.000 0.000 113.294 113.295 mp2_gpw_main 1 4.0 0.028 0.037 112.486 112.487 mp2_ri_gpw_compute_in 1 5.0 0.180 0.229 93.568 94.059 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.422 55.907 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.173 41.721 47.130 get_2c_integrals 1 6.0 0.000 0.000 37.391 37.983 integrate_v_rspace 273 8.0 0.438 0.452 25.140 30.311 pw_transfer 6555 10.6 0.372 0.399 27.405 28.145 fft_wrap_pw1pw2 5465 11.4 0.043 0.047 26.051 26.697 grid_integrate_task_list 273 9.0 20.953 26.623 20.953 26.623 fft_wrap_pw1pw2_100 2178 12.4 1.219 1.422 23.619 24.263 compute_2c_integrals 1 7.0 0.002 0.003 19.630 19.645 compute_2c_integrals_loop_lm 1 8.0 0.011 0.014 18.979 19.351 mp2_eri_2c_integrate_gpw 1 9.0 2.375 2.441 18.968 19.337 rpa_ri_compute_en 1 5.0 0.001 0.008 18.802 18.988 cp_fm_cholesky_decompose 12 8.2 17.707 18.274 17.707 18.274 cholesky_decomp 1 7.0 0.000 0.000 16.605 17.182 fft3d_s 5443 13.4 16.175 16.624 16.198 16.645 ao_to_mo_and_store_B_mult_1 272 7.0 10.857 15.586 10.857 15.586 calculate_wavefunction 272 8.0 5.383 5.542 12.501 13.130 rpa_num_int 1 6.0 0.001 0.010 10.570 10.579 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.511 10.579 calc_mat_Q 8 8.0 0.000 0.000 9.355 9.453 contract_S_to_Q 8 9.0 0.000 0.000 8.777 8.876 calc_potential_gpw 544 9.5 0.005 0.006 8.252 8.613 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.002 0.002 8.263 8.502 parallel_gemm_fm 14 9.1 0.000 0.000 8.357 8.445 parallel_gemm_fm_cosma 14 10.1 8.357 8.445 8.357 8.445 potential_pw2rs 545 10.0 0.107 0.109 7.732 8.395 collocate_single_gaussian 272 10.0 0.040 0.043 7.508 7.733 create_integ_mat 1 6.0 0.014 0.027 7.649 7.659 array2fm 1 7.0 0.000 0.000 6.644 7.092 pw_scatter_s 2720 13.7 4.411 4.612 4.411 4.612 pw_gather_s 2722 13.2 3.878 4.273 3.878 4.273 array2fm_buffer_send 1 8.0 2.867 3.060 2.867 3.060 pw_poisson_solve 545 10.5 1.136 1.179 2.199 2.327 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.486356, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 0.033 0.039 407.787 407.788 farming_run 1 2.0 406.766 406.771 407.743 407.750 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.221902E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 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 0.014 0.052 211.041 211.042 qs_energies 1 2.0 0.000 0.000 210.792 210.807 scf_env_do_scf 1 3.0 0.000 0.000 106.568 106.568 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.710 105.717 rebuild_ks_matrix 4 6.0 0.000 0.000 105.708 105.716 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 105.708 105.716 hfx_ks_matrix 4 8.0 0.001 0.001 105.337 105.340 integrate_four_center 4 9.0 0.144 0.453 105.336 105.339 mp2_main 1 3.0 0.000 0.000 103.944 103.959 mp2_gpw_main 1 4.0 0.032 0.046 103.119 103.136 integrate_four_center_main 4 10.0 0.086 0.425 96.894 99.409 integrate_four_center_bin 268 11.0 96.808 99.400 96.808 99.400 init_scf_loop 1 4.0 0.000 0.000 92.156 92.156 mp2_ri_gpw_compute_in 1 5.0 0.064 0.069 75.598 77.060 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.872 56.334 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 42.108 47.167 integrate_v_rspace 95 8.0 0.398 0.570 28.473 33.519 pw_transfer 2240 10.6 0.144 0.178 29.923 30.361 ao_to_mo_and_store_B_mult_1 91 7.0 11.075 29.675 11.075 29.675 mp2_ri_gpw_compute_en 1 5.0 0.063 0.080 27.372 29.493 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.920 29.403 grid_integrate_task_list 95 9.0 23.762 28.959 23.762 28.959 fft_wrap_pw1pw2_100 730 12.4 1.299 1.489 26.645 27.173 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.851 1.904 24.889 24.901 get_2c_integrals 1 6.0 0.000 0.000 20.638 20.662 compute_2c_integrals 1 7.0 0.008 0.014 19.622 19.627 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 19.081 19.479 mp2_eri_2c_integrate_gpw 1 9.0 1.730 1.898 19.079 19.477 fft3d_s 1823 13.4 18.397 18.678 18.411 18.692 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.411 14.411 calculate_wavefunction 91 8.0 2.016 2.045 9.747 10.018 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.593 8.754 9.294 potential_pw2rs 186 10.0 0.034 0.036 8.632 9.261 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.149 0.358 8.442 8.794 local_gemm 172 8.0 8.197 8.723 8.197 8.723 mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.519 7.892 8.280 calc_potential_gpw 182 9.5 0.002 0.003 7.966 8.192 collocate_single_gaussian 91 10.0 0.017 0.021 7.901 8.181 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.423 6.347 6.423 mp_sendrecv_dm3 2068 8.0 5.940 6.303 5.940 6.303 pw_gather_s 912 13.2 4.901 5.442 4.901 5.442 mp_sync 38 10.4 3.086 5.415 3.086 5.415 pw_scatter_s 910 13.7 3.959 4.312 3.959 4.312 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=103.122573, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1505.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 451.485696E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 1388740. 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 0.026 0.071 53.100 53.102 qs_mol_dyn_low 1 2.0 0.007 0.018 52.688 52.696 qs_forces 11 3.9 0.002 0.003 52.564 52.565 qs_energies 11 4.9 0.001 0.002 51.121 51.134 scf_env_do_scf 11 5.9 0.000 0.001 43.958 43.958 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.904 41.904 dbcsr_multiply_generic 2286 12.5 0.093 0.096 34.804 35.224 qs_scf_new_mos 108 7.5 0.000 0.001 32.170 32.448 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.170 32.447 ot_scf_mini 108 9.5 0.002 0.002 30.500 30.673 multiply_cannon 2286 13.5 0.188 0.196 27.307 28.876 multiply_cannon_loop 2286 14.5 1.485 1.566 26.650 28.259 velocity_verlet 10 3.0 0.001 0.001 25.514 25.515 ot_mini 108 10.5 0.001 0.001 19.468 19.710 qs_ot_get_derivative 108 11.5 0.001 0.001 16.563 16.749 mp_waitall_1 245248 16.5 8.971 15.557 8.971 15.557 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 6.315 13.549 multiply_cannon_multrec 54864 15.5 4.223 6.536 8.423 12.093 rebuild_ks_matrix 119 8.3 0.000 0.000 7.685 7.808 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.685 7.808 multiply_cannon_sync_h2d 54864 15.5 5.897 7.746 5.897 7.746 mp_sum_l 7207 12.9 5.691 7.420 5.691 7.420 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.780 6.890 qs_ot_get_p 119 10.4 0.001 0.001 6.484 6.829 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.791 6.234 init_scf_run 11 5.9 0.000 0.001 5.935 5.935 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.935 5.935 dbcsr_mm_accdrv_process 76910 16.1 1.172 1.807 4.122 5.874 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.387 5.492 sum_up_and_integrate 119 10.3 0.012 0.014 4.368 4.375 integrate_v_rspace 119 11.3 0.002 0.002 4.356 4.364 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.931 4.046 calculate_rho_elec 119 8.7 0.011 0.016 3.931 4.045 jit_kernel_multiply 13 15.8 2.889 4.026 2.889 4.026 calculate_first_density_matrix 1 7.0 0.000 0.001 3.814 3.823 calculate_dm_sparse 119 9.5 0.000 0.000 3.656 3.776 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.692 3.751 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.039 3.515 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.868 3.055 apply_single 119 13.6 0.000 0.000 2.868 3.055 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.835 2.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.757 2.760 rs_pw_transfer 974 11.9 0.012 0.013 2.633 2.730 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.647 2.648 cp_fm_redistribute_end 50 14.0 2.411 2.628 2.416 2.629 ot_diis_step 108 11.5 0.006 0.006 2.612 2.612 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.506 2.559 cp_fm_diag_elpa_base 50 14.0 0.211 2.547 0.212 2.555 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.415 2.491 acc_transpose_blocks 54864 15.5 0.229 0.251 1.795 2.257 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.145 2.165 density_rs2pw 119 9.7 0.004 0.004 2.031 2.124 grid_integrate_task_list 119 12.3 2.030 2.120 2.030 2.120 wfi_extrapolate 11 7.9 0.001 0.001 2.061 2.061 init_scf_loop 11 6.9 0.000 0.000 2.038 2.038 mp_sum_d 4125 12.0 1.275 1.854 1.275 1.854 potential_pw2rs 119 12.3 0.004 0.004 1.742 1.750 pw_transfer 1439 11.6 0.051 0.054 1.518 1.581 make_m2s 4572 13.5 0.054 0.056 1.530 1.570 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.444 1.509 make_images 4572 14.5 0.133 0.138 1.448 1.487 mp_alltoall_d11v 2130 13.8 1.261 1.486 1.261 1.486 mp_waitany 12084 13.8 1.234 1.397 1.234 1.397 grid_collocate_task_list 119 9.7 1.288 1.362 1.288 1.362 fft3d_ps 1201 14.6 0.357 0.458 1.222 1.282 fft_wrap_pw1pw2_140 487 13.2 0.080 0.093 1.113 1.178 acc_transpose_blocks_kernels 54864 16.5 0.251 0.380 0.818 1.119 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.695 1.076 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.102000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.821312E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1241489. 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 0.043 0.115 39.427 39.428 qs_mol_dyn_low 1 2.0 0.003 0.004 39.115 39.122 qs_forces 11 3.9 0.002 0.004 39.058 39.058 qs_energies 11 4.9 0.002 0.006 37.283 37.286 scf_env_do_scf 11 5.9 0.003 0.024 31.597 31.597 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.146 29.147 dbcsr_multiply_generic 2286 12.5 0.100 0.108 22.269 22.637 qs_scf_new_mos 108 7.5 0.001 0.001 20.462 20.708 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.461 20.707 ot_scf_mini 108 9.5 0.003 0.003 19.562 19.734 multiply_cannon 2286 13.5 0.208 0.219 16.864 18.456 velocity_verlet 10 3.0 0.002 0.009 17.792 17.793 multiply_cannon_loop 2286 14.5 0.896 0.967 15.755 17.589 ot_mini 108 10.5 0.001 0.001 12.384 12.614 mp_waitall_1 200699 16.5 5.751 11.348 5.751 11.348 qs_ot_get_derivative 108 11.5 0.001 0.001 9.934 10.107 multiply_cannon_metrocomm3 27432 15.5 0.067 0.071 4.298 9.834 multiply_cannon_multrec 27432 15.5 2.010 4.751 6.109 9.076 rebuild_ks_matrix 119 8.3 0.000 0.000 7.077 7.214 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.076 7.213 dbcsr_mm_accdrv_process 47894 16.0 3.166 5.330 4.029 6.389 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.155 6.278 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.683 4.991 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.499 4.639 apply_single 119 13.6 0.000 0.000 3.499 4.638 mp_sum_l 7207 12.9 2.538 4.582 2.538 4.582 qs_ot_get_p 119 10.4 0.001 0.002 4.297 4.533 init_scf_run 11 5.9 0.000 0.001 4.416 4.416 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.415 4.416 sum_up_and_integrate 119 10.3 0.025 0.028 4.102 4.139 integrate_v_rspace 119 11.3 0.002 0.003 4.078 4.113 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.684 3.721 calculate_rho_elec 119 8.7 0.021 0.024 3.684 3.721 multiply_cannon_sync_h2d 27432 15.5 2.202 2.903 2.202 2.903 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.884 2.903 calculate_first_density_matrix 1 7.0 0.001 0.002 2.735 2.736 make_m2s 4572 13.5 0.052 0.054 2.450 2.680 make_images 4572 14.5 0.199 0.234 2.361 2.590 rs_pw_transfer 974 11.9 0.010 0.011 2.387 2.491 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.455 2.455 calculate_dm_sparse 119 9.5 0.000 0.001 2.367 2.441 init_scf_loop 11 6.9 0.001 0.004 2.408 2.413 ot_diis_step 108 11.5 0.011 0.011 2.401 2.401 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.092 2.182 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.140 2.140 cp_fm_redistribute_end 50 14.0 1.773 2.118 1.776 2.119 jit_kernel_multiply 9 16.1 0.811 2.069 0.811 2.069 cp_fm_diag_elpa_base 50 14.0 0.328 2.012 0.341 2.066 density_rs2pw 119 9.7 0.004 0.004 1.833 1.956 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.950 1.952 grid_integrate_task_list 119 12.3 1.830 1.931 1.830 1.931 potential_pw2rs 119 12.3 0.006 0.006 1.858 1.896 pw_transfer 1439 11.6 0.063 0.067 1.758 1.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.738 1.783 acc_transpose_blocks 27432 15.5 0.108 0.112 1.359 1.776 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.669 1.729 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.574 1.582 make_images_data 4572 15.5 0.045 0.051 1.140 1.551 prepare_preconditioner 11 7.9 0.000 0.000 1.498 1.524 make_preconditioner 11 8.9 0.001 0.005 1.498 1.523 mp_alltoall_d11v 2130 13.8 1.340 1.479 1.340 1.479 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.403 1.459 hybrid_alltoall_any 4725 16.4 0.050 0.111 0.982 1.456 fft3d_ps 1201 14.6 0.496 0.548 1.376 1.434 wfi_extrapolate 11 7.9 0.001 0.001 1.411 1.411 fft_wrap_pw1pw2_140 487 13.2 0.076 0.083 1.327 1.387 mp_allgather_i34 2286 14.5 0.551 1.327 0.551 1.327 grid_collocate_task_list 119 9.7 1.241 1.311 1.241 1.311 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.170 1.220 acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 0.833 1.156 mp_sum_d 4125 12.0 0.598 1.043 0.598 1.043 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.978 0.991 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.969 0.971 jit_kernel_transpose 5 15.5 0.651 0.885 0.651 0.885 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.428000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.363636, yerr=1.666391 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 523.976704E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.072 0.111 34.949 34.967 qs_mol_dyn_low 1 2.0 0.004 0.004 34.418 34.425 qs_forces 11 3.9 0.004 0.016 34.353 34.354 qs_energies 11 4.9 0.007 0.015 32.783 32.788 scf_env_do_scf 11 5.9 0.001 0.003 25.329 25.329 scf_env_do_scf_inner_loop 108 6.5 0.022 0.039 22.786 22.787 dbcsr_multiply_generic 2286 12.5 0.092 0.096 18.409 18.501 multiply_cannon 2286 13.5 0.196 0.205 15.261 16.116 multiply_cannon_loop 2286 14.5 0.634 0.671 14.480 15.339 qs_scf_new_mos 108 7.5 0.001 0.001 15.007 15.032 qs_scf_loop_do_ot 108 8.5 0.001 0.002 15.006 15.031 velocity_verlet 10 3.0 0.001 0.002 14.842 14.843 ot_scf_mini 108 9.5 0.003 0.004 14.291 14.308 ot_mini 108 10.5 0.001 0.001 8.955 8.968 multiply_cannon_multrec 18288 15.5 2.034 3.239 7.668 8.175 qs_ot_get_derivative 108 11.5 0.001 0.001 7.475 7.494 dbcsr_mm_accdrv_process 38222 16.0 4.673 6.313 5.550 6.456 rebuild_ks_matrix 119 8.3 0.000 0.000 6.191 6.202 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.190 6.202 init_scf_run 11 5.9 0.000 0.001 6.016 6.016 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.016 6.016 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.467 5.478 calculate_first_density_matrix 1 7.0 0.002 0.004 4.834 4.835 mp_waitall_1 158411 16.6 2.793 4.017 2.793 4.017 sum_up_and_integrate 119 10.3 0.030 0.031 3.840 3.847 integrate_v_rspace 119 11.3 0.002 0.003 3.810 3.819 calculate_dm_sparse 119 9.5 0.001 0.001 3.398 3.411 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.680 3.303 qs_ot_get_p 119 10.4 0.001 0.001 3.218 3.245 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.130 3.135 calculate_rho_elec 119 8.7 0.030 0.031 3.129 3.135 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.773 2.779 jit_kernel_multiply 10 16.3 0.827 2.714 0.827 2.714 init_scf_loop 11 6.9 0.002 0.005 2.525 2.528 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.438 2.401 rs_pw_transfer 974 11.9 0.009 0.010 2.248 2.397 acc_transpose_blocks 18288 15.5 0.074 0.076 2.318 2.343 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.028 2.343 apply_single 119 13.6 0.000 0.000 2.028 2.343 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.161 2.166 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.020 2.022 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.902 1.902 acc_transpose_blocks_kernels 18288 16.5 0.210 0.219 1.881 1.892 grid_integrate_task_list 119 12.3 1.795 1.892 1.795 1.892 make_m2s 4572 13.5 0.044 0.045 1.711 1.870 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.843 1.848 density_rs2pw 119 9.7 0.004 0.004 1.732 1.843 make_images 4572 14.5 0.190 0.201 1.626 1.783 prepare_preconditioner 11 7.9 0.000 0.000 1.717 1.719 make_preconditioner 11 8.9 0.000 0.001 1.717 1.719 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.681 1.682 jit_kernel_transpose 5 15.6 1.671 1.674 1.671 1.674 pw_transfer 1439 11.6 0.063 0.067 1.664 1.674 cp_fm_redistribute_end 50 14.0 1.254 1.662 1.255 1.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.573 1.655 potential_pw2rs 119 12.3 0.007 0.008 1.635 1.644 multiply_cannon_sync_h2d 18288 15.5 1.406 1.627 1.406 1.627 cp_fm_diag_elpa_base 50 14.0 0.391 1.580 0.405 1.627 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.573 1.585 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.530 1.537 ot_diis_step 108 11.5 0.011 0.011 1.458 1.458 mp_sum_l 7207 12.9 1.096 1.417 1.096 1.417 grid_collocate_task_list 119 9.7 1.204 1.302 1.204 1.302 fft3d_ps 1201 14.6 0.506 0.522 1.260 1.275 fft_wrap_pw1pw2_140 487 13.2 0.086 0.091 1.262 1.273 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.136 1.139 wfi_extrapolate 11 7.9 0.001 0.001 1.138 1.138 parallel_gemm_fm 81 9.0 0.000 0.000 1.061 1.064 parallel_gemm_fm_cosma 81 10.0 1.061 1.064 1.061 1.064 make_basis_sm 11 9.8 0.001 0.001 0.942 0.943 make_images_data 4572 15.5 0.045 0.049 0.760 0.928 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.622 0.927 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.863 0.883 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.658 0.858 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.793 0.795 mp_waitany 9880 13.7 0.632 0.787 0.632 0.787 rs_pw_transfer_RS2PW_140 130 11.5 0.125 0.151 0.632 0.781 mp_alltoall_d11v 2130 13.8 0.657 0.776 0.657 0.776 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.669 0.751 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.702 0.742 cp_fm_cholesky_invert 11 10.9 0.719 0.723 0.719 0.723 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.967000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.818182, yerr=3.242283 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 555.552768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.112 36.360 36.361 qs_mol_dyn_low 1 2.0 0.003 0.004 35.982 36.102 qs_forces 11 3.9 0.011 0.021 35.897 35.902 qs_energies 11 4.9 0.002 0.006 34.078 34.095 scf_env_do_scf 11 5.9 0.001 0.007 27.281 27.282 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 23.936 23.937 dbcsr_multiply_generic 2286 12.5 0.100 0.106 19.540 19.669 velocity_verlet 10 3.0 0.001 0.001 17.413 17.415 multiply_cannon 2286 13.5 0.229 0.269 16.009 16.350 qs_scf_new_mos 108 7.5 0.001 0.001 15.903 15.964 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.903 15.963 multiply_cannon_loop 2286 14.5 0.935 0.969 15.089 15.418 ot_scf_mini 108 9.5 0.002 0.003 14.976 15.032 multiply_cannon_multrec 27432 15.5 2.338 2.992 9.122 9.448 ot_mini 108 10.5 0.001 0.001 9.153 9.219 dbcsr_mm_accdrv_process 47916 15.9 5.418 7.568 6.690 7.896 qs_ot_get_derivative 108 11.5 0.001 0.001 7.362 7.419 rebuild_ks_matrix 119 8.3 0.000 0.000 6.514 6.562 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.514 6.561 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.687 5.727 init_scf_run 11 5.9 0.000 0.001 5.378 5.378 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.377 5.378 calculate_first_density_matrix 1 7.0 0.001 0.003 4.061 4.062 sum_up_and_integrate 119 10.3 0.035 0.037 3.799 3.817 integrate_v_rspace 119 11.3 0.002 0.003 3.765 3.783 calculate_dm_sparse 119 9.5 0.000 0.000 3.614 3.665 init_scf_loop 11 6.9 0.001 0.004 3.321 3.324 qs_ot_get_p 119 10.4 0.001 0.001 3.232 3.308 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.222 3.253 calculate_rho_elec 119 8.7 0.040 0.046 3.222 3.253 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.743 3.139 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 2.804 2.814 acc_transpose_blocks 27432 15.5 0.111 0.113 2.507 2.540 prepare_preconditioner 11 7.9 0.000 0.000 2.483 2.491 make_preconditioner 11 8.9 0.000 0.001 2.483 2.491 mp_waitall_1 137007 16.6 1.856 2.428 1.856 2.428 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.100 2.420 jit_kernel_multiply 10 15.8 1.211 2.371 1.211 2.371 make_m2s 4572 13.5 0.054 0.057 2.173 2.281 make_images 4572 14.5 0.273 0.333 2.065 2.172 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.024 2.162 apply_single 119 13.6 0.000 0.000 2.024 2.162 rs_pw_transfer 974 11.9 0.009 0.009 1.932 2.101 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.977 1.985 grid_integrate_task_list 119 12.3 1.823 1.930 1.823 1.930 acc_transpose_blocks_kernels 27432 16.5 0.269 0.279 1.886 1.913 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.872 1.900 pw_transfer 1439 11.6 0.063 0.066 1.822 1.867 density_rs2pw 119 9.7 0.004 0.004 1.695 1.846 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.798 1.799 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.733 1.780 ot_diis_step 108 11.5 0.012 0.012 1.750 1.751 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.669 1.669 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.636 1.650 jit_kernel_transpose 5 15.6 1.617 1.638 1.617 1.638 potential_pw2rs 119 12.3 0.008 0.009 1.585 1.604 fft_wrap_pw1pw2_140 487 13.2 0.084 0.091 1.440 1.489 fft3d_ps 1201 14.6 0.534 0.586 1.413 1.449 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.447 1.448 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.814 1.440 cp_fm_redistribute_end 50 14.0 0.959 1.425 0.960 1.426 cp_fm_diag_elpa_base 50 14.0 0.444 1.360 0.464 1.399 grid_collocate_task_list 119 9.7 1.222 1.326 1.222 1.326 wfi_extrapolate 11 7.9 0.001 0.001 1.271 1.271 mp_sum_l 7207 12.9 0.938 1.240 0.938 1.240 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.121 1.136 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.099 1.116 cp_fm_upper_to_full 72 13.5 0.787 1.091 0.787 1.091 multiply_cannon_sync_h2d 27432 15.5 1.001 1.076 1.001 1.076 dbcsr_complete_redistribute 329 12.2 0.119 0.148 0.754 1.024 make_images_data 4572 15.5 0.045 0.049 0.848 0.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.921 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.715 0.912 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.875 mp_alltoall_d11v 2130 13.8 0.734 0.842 0.734 0.842 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.545 0.809 mp_alltoall_z22v 1201 16.6 0.760 0.799 0.760 0.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.361000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.181818, yerr=3.809514 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 605.020160E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.075 28.769 28.770 qs_mol_dyn_low 1 2.0 0.003 0.003 28.248 28.255 qs_forces 11 3.9 0.002 0.002 28.189 28.190 qs_energies 11 4.9 0.001 0.001 26.499 26.501 scf_env_do_scf 11 5.9 0.000 0.001 20.872 20.872 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.471 18.472 velocity_verlet 10 3.0 0.001 0.001 13.952 13.955 dbcsr_multiply_generic 2286 12.5 0.092 0.095 13.298 13.370 multiply_cannon 2286 13.5 0.230 0.239 10.858 11.293 qs_scf_new_mos 108 7.5 0.001 0.001 11.054 11.086 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.053 11.085 ot_scf_mini 108 9.5 0.002 0.002 10.389 10.421 multiply_cannon_loop 2286 14.5 0.330 0.342 9.971 10.139 multiply_cannon_multrec 9144 15.5 1.690 1.975 6.128 6.365 ot_mini 108 10.5 0.001 0.001 5.957 5.993 rebuild_ks_matrix 119 8.3 0.000 0.000 5.725 5.748 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.724 5.748 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.094 5.116 qs_ot_get_derivative 108 11.5 0.001 0.001 4.676 4.707 dbcsr_mm_accdrv_process 12550 15.8 3.220 4.359 4.336 4.409 init_scf_run 11 5.9 0.000 0.001 4.160 4.160 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.159 4.160 sum_up_and_integrate 119 10.3 0.037 0.041 3.503 3.514 integrate_v_rspace 119 11.3 0.002 0.003 3.466 3.478 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.124 3.128 calculate_rho_elec 119 8.7 0.059 0.061 3.123 3.128 calculate_first_density_matrix 1 7.0 0.000 0.001 3.075 3.076 qs_ot_get_p 119 10.4 0.001 0.001 2.680 2.724 calculate_dm_sparse 119 9.5 0.000 0.000 2.620 2.639 init_scf_loop 11 6.9 0.000 0.000 2.380 2.382 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.056 2.062 acc_transpose_blocks 9144 15.5 0.038 0.039 1.973 2.023 jit_kernel_multiply 10 15.6 1.078 2.009 1.078 2.009 grid_integrate_task_list 119 12.3 1.854 1.917 1.854 1.917 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.861 1.877 make_m2s 4572 13.5 0.034 0.035 1.688 1.842 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.800 1.802 mp_waitall_1 115863 16.7 1.313 1.792 1.313 1.792 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 1.733 1.781 make_images 4572 14.5 0.267 0.300 1.599 1.751 rs_pw_transfer 974 11.9 0.008 0.008 1.599 1.693 prepare_preconditioner 11 7.9 0.000 0.000 1.671 1.675 make_preconditioner 11 8.9 0.000 0.000 1.671 1.675 jit_kernel_transpose 5 15.6 1.616 1.662 1.616 1.662 pw_transfer 1439 11.6 0.063 0.066 1.647 1.656 density_rs2pw 119 9.7 0.003 0.004 1.532 1.620 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.611 1.611 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.602 1.603 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.562 1.590 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.557 1.566 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.448 1.456 grid_collocate_task_list 119 9.7 1.270 1.361 1.270 1.361 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.337 1.337 cp_fm_redistribute_end 50 14.0 0.668 1.319 0.668 1.319 cp_fm_diag_elpa_base 50 14.0 0.606 1.249 0.650 1.304 potential_pw2rs 119 12.3 0.010 0.010 1.280 1.285 fft_wrap_pw1pw2_140 487 13.2 0.082 0.087 1.276 1.284 ot_diis_step 108 11.5 0.012 0.013 1.269 1.270 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.250 1.250 fft3d_ps 1201 14.6 0.535 0.548 1.224 1.234 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.142 1.163 apply_single 119 13.6 0.000 0.000 1.142 1.162 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.089 1.104 wfi_extrapolate 11 7.9 0.001 0.001 1.041 1.041 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.762 0.986 make_images_data 4572 15.5 0.039 0.042 0.778 0.951 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.923 mp_alltoall_d11v 2130 13.8 0.793 0.884 0.793 0.884 cp_fm_cholesky_invert 11 10.9 0.837 0.839 0.837 0.839 multiply_cannon_sync_h2d 9144 15.5 0.707 0.794 0.707 0.794 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.751 0.753 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.701 0.749 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.705 0.715 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.301 0.636 mp_allgather_i34 2286 14.5 0.223 0.613 0.223 0.613 mp_alltoall_z22v 1201 16.6 0.563 0.589 0.563 0.589 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.770000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.727273, yerr=6.224452 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 732.942336E+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 0.026 0.062 41.607 41.607 qs_mol_dyn_low 1 2.0 0.003 0.003 41.141 41.147 qs_forces 11 3.9 0.002 0.002 41.082 41.083 qs_energies 11 4.9 0.001 0.001 39.164 39.167 scf_env_do_scf 11 5.9 0.001 0.001 32.598 32.598 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.978 24.979 velocity_verlet 10 3.0 0.001 0.001 22.411 22.417 dbcsr_multiply_generic 2286 12.5 0.100 0.101 18.881 19.075 qs_scf_new_mos 108 7.5 0.001 0.001 16.326 16.427 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.326 16.426 multiply_cannon 2286 13.5 0.300 0.310 14.772 16.126 ot_scf_mini 108 9.5 0.002 0.002 15.250 15.353 multiply_cannon_loop 2286 14.5 0.342 0.348 13.543 14.934 ot_mini 108 10.5 0.001 0.001 9.475 9.594 multiply_cannon_multrec 9144 15.5 3.337 4.634 8.720 9.051 init_scf_loop 11 6.9 0.000 0.000 7.595 7.597 qs_ot_get_derivative 108 11.5 0.001 0.001 7.469 7.572 rebuild_ks_matrix 119 8.3 0.000 0.000 6.672 6.819 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.672 6.819 dbcsr_mm_accdrv_process 12550 15.8 4.141 5.923 5.258 6.799 prepare_preconditioner 11 7.9 0.000 0.000 6.693 6.707 make_preconditioner 11 8.9 0.000 0.000 6.693 6.707 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.284 6.586 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.032 6.166 init_scf_run 11 5.9 0.000 0.001 4.508 4.508 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.508 4.508 cp_fm_upper_to_full 72 14.2 3.153 4.504 3.153 4.504 mp_waitall_1 94719 16.7 2.454 3.793 2.454 3.793 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.881 3.717 sum_up_and_integrate 119 10.3 0.064 0.066 3.566 3.573 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.567 3.572 calculate_rho_elec 119 8.7 0.118 0.121 3.566 3.571 integrate_v_rspace 119 11.3 0.003 0.003 3.502 3.510 qs_ot_get_p 119 10.4 0.001 0.001 3.073 3.212 calculate_first_density_matrix 1 7.0 0.000 0.000 3.141 3.144 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.584 3.093 apply_single 119 13.6 0.000 0.000 2.584 3.092 calculate_dm_sparse 119 9.5 0.000 0.000 2.891 2.908 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.528 2.780 dbcsr_complete_redistribute 329 12.2 0.293 0.297 1.937 2.722 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.630 2.418 mp_sum_l 7207 12.9 1.425 2.407 1.425 2.407 make_m2s 4572 13.5 0.038 0.038 2.163 2.322 mp_alltoall_i22 627 13.8 1.433 2.223 1.433 2.223 make_images 4572 14.5 0.353 0.383 2.042 2.199 jit_kernel_multiply 10 15.5 1.091 2.189 1.091 2.189 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.404 2.185 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.002 2.003 grid_integrate_task_list 119 12.3 1.986 1.993 1.986 1.993 ot_diis_step 108 11.5 0.014 0.014 1.982 1.982 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.960 1.966 pw_transfer 1439 11.6 0.066 0.066 1.960 1.963 acc_transpose_blocks 9144 15.5 0.037 0.038 1.761 1.878 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.865 1.868 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.851 1.852 qs_energies_init_hamiltonians 11 5.9 0.003 0.013 1.783 1.783 density_rs2pw 119 9.7 0.003 0.003 1.695 1.711 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.703 1.711 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.631 1.684 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 1.513 1.630 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.583 1.583 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.576 1.579 jit_kernel_transpose 5 15.6 1.395 1.512 1.395 1.512 fft3d_ps 1201 14.6 0.566 0.575 1.499 1.502 grid_collocate_task_list 119 9.7 1.432 1.449 1.432 1.449 cp_fm_cholesky_invert 11 10.9 1.392 1.395 1.392 1.395 rs_pw_transfer 974 11.9 0.009 0.009 1.297 1.331 wfi_extrapolate 11 7.9 0.001 0.001 1.313 1.313 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.304 1.305 cp_fm_diag_elpa_base 50 14.0 1.163 1.213 1.303 1.303 hybrid_alltoall_any 4725 16.4 0.086 0.146 1.054 1.235 make_images_data 4572 15.5 0.044 0.046 0.995 1.193 potential_pw2rs 119 12.3 0.014 0.014 1.146 1.148 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.121 1.139 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.098 1.109 mp_alltoall_d11v 2130 13.8 1.084 1.094 1.084 1.094 multiply_cannon_sync_h2d 9144 15.5 1.040 1.043 1.040 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.034 qs_create_task_list 11 7.9 0.000 0.001 0.942 0.952 generate_qs_task_list 11 8.9 0.371 0.391 0.941 0.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.850 0.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.607000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=689.454545, yerr=11.757888 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.026240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1475172. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.085 0.107 85.622 85.624 qs_mol_dyn_low 1 2.0 0.003 0.006 85.103 85.113 qs_forces 11 3.9 0.002 0.002 84.872 84.873 qs_energies 11 4.9 0.001 0.001 82.089 82.103 scf_env_do_scf 11 5.9 0.000 0.001 71.069 71.071 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.611 65.611 dbcsr_multiply_generic 2055 12.4 0.106 0.111 54.409 54.667 qs_scf_new_mos 99 7.5 0.000 0.001 48.934 49.087 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.933 49.087 ot_scf_mini 99 9.5 0.002 0.002 46.537 46.660 multiply_cannon 2055 13.4 0.180 0.187 44.762 45.587 multiply_cannon_loop 2055 14.4 1.534 1.576 43.821 44.454 velocity_verlet 10 3.0 0.001 0.001 42.249 42.251 ot_mini 99 10.5 0.001 0.001 28.088 28.219 qs_ot_get_derivative 99 11.5 0.001 0.002 21.241 21.385 multiply_cannon_multrec 49320 15.4 12.155 12.876 18.100 18.678 rebuild_ks_matrix 110 8.3 0.000 0.001 14.269 14.358 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.269 14.357 mp_waitall_1 220248 16.4 11.830 12.694 11.830 12.694 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.549 12.625 multiply_cannon_sync_h2d 49320 15.4 9.931 10.490 9.931 10.490 qs_ot_get_p 110 10.4 0.001 0.001 9.809 9.958 init_scf_run 11 5.9 0.000 0.001 8.995 8.995 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.995 8.995 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 7.277 8.334 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.150 7.699 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.155 7.647 apply_single 110 13.6 0.000 0.001 7.154 7.647 sum_up_and_integrate 110 10.3 0.036 0.042 6.909 6.922 integrate_v_rspace 110 11.3 0.002 0.003 6.873 6.894 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.673 6.734 ot_diis_step 99 11.5 0.006 0.006 6.505 6.505 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.406 6.433 mp_sum_l 6514 12.8 5.423 6.254 5.423 6.254 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.051 6.185 calculate_rho_elec 110 8.6 0.020 0.024 6.051 6.185 dbcsr_mm_accdrv_process 87628 16.1 2.026 2.138 5.824 6.133 init_scf_loop 11 6.9 0.000 0.000 5.431 5.431 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.385 5.385 calculate_dm_sparse 110 9.5 0.000 0.001 5.237 5.327 calculate_first_density_matrix 1 7.0 0.000 0.002 4.930 4.936 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.922 4.924 cp_fm_redistribute_end 48 14.0 4.298 4.900 4.302 4.901 cp_fm_diag_elpa_base 48 14.0 0.593 4.759 0.596 4.791 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.237 4.242 wfi_extrapolate 11 7.9 0.001 0.001 3.978 3.978 make_m2s 4110 13.4 0.061 0.065 3.777 3.891 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.740 3.826 make_images 4110 14.4 0.177 0.191 3.682 3.797 rs_pw_transfer 902 11.9 0.011 0.013 3.644 3.776 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.521 3.566 jit_kernel_multiply 13 15.9 3.518 3.548 3.518 3.548 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.406 3.458 grid_integrate_task_list 110 12.3 3.243 3.384 3.243 3.384 prepare_preconditioner 11 7.9 0.000 0.000 3.288 3.305 make_preconditioner 11 8.9 0.000 0.000 3.288 3.305 density_rs2pw 110 9.6 0.004 0.004 3.134 3.269 acc_transpose_blocks 49320 15.4 0.218 0.230 3.164 3.247 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.116 3.142 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.072 3.120 pw_transfer 1331 11.6 0.054 0.064 2.729 2.788 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.642 2.705 mp_alltoall_d11v 2046 13.8 2.089 2.631 2.089 2.631 potential_pw2rs 110 12.3 0.006 0.007 2.508 2.532 fft_wrap_pw1pw2_140 451 13.1 0.170 0.189 2.242 2.306 fft3d_ps 1111 14.6 0.751 0.836 2.179 2.232 grid_collocate_task_list 110 9.6 2.087 2.192 2.087 2.192 acc_transpose_blocks_kernels 49320 16.4 0.440 0.462 2.084 2.123 mp_waitany 14300 13.8 1.822 2.122 1.822 2.122 mp_sum_d 3879 11.9 1.525 2.090 1.525 2.090 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.858 1.877 make_images_data 4110 15.4 0.043 0.045 1.733 1.850 hybrid_alltoall_any 4261 16.3 0.081 0.478 1.503 1.807 cp_fm_cholesky_invert 11 10.9 1.763 1.767 1.763 1.767 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.624000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=2.267266 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.070912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 3438968. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.038 69.492 69.495 qs_mol_dyn_low 1 2.0 0.003 0.004 69.140 69.149 qs_forces 11 3.9 0.002 0.002 69.075 69.076 qs_energies 11 4.9 0.004 0.007 65.719 65.723 scf_env_do_scf 11 5.9 0.001 0.001 56.094 56.098 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 48.213 48.219 dbcsr_multiply_generic 2055 12.4 0.113 0.125 38.435 38.617 velocity_verlet 10 3.0 0.001 0.002 35.489 35.490 multiply_cannon 2055 13.4 0.223 0.244 31.940 32.995 qs_scf_new_mos 99 7.5 0.001 0.001 32.575 32.743 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.575 32.742 multiply_cannon_loop 2055 14.4 0.925 0.947 30.657 31.546 ot_scf_mini 99 9.5 0.003 0.004 30.925 31.073 ot_mini 99 10.5 0.001 0.001 18.056 18.216 multiply_cannon_multrec 24660 15.4 7.610 9.135 14.707 16.044 rebuild_ks_matrix 110 8.3 0.000 0.001 13.575 13.699 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.574 13.698 qs_ot_get_derivative 99 11.5 0.001 0.001 12.235 12.384 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.903 12.016 mp_waitall_1 176588 16.5 7.540 9.914 7.540 9.914 multiply_cannon_sync_h2d 24660 15.4 6.987 7.894 6.987 7.894 init_scf_loop 11 6.9 0.205 0.333 7.846 7.866 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.115 7.612 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.543 7.251 apply_single 110 13.6 0.000 0.001 6.543 7.251 dbcsr_mm_accdrv_process 52282 16.1 5.258 6.467 6.936 7.232 init_scf_run 11 5.9 0.000 0.001 7.231 7.232 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.230 7.232 sum_up_and_integrate 110 10.3 0.053 0.059 6.488 6.538 qs_ot_get_p 110 10.4 0.001 0.002 6.340 6.504 integrate_v_rspace 110 11.3 0.002 0.002 6.435 6.487 ot_diis_step 99 11.5 0.010 0.011 5.774 5.774 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.654 5.665 calculate_rho_elec 110 8.6 0.039 0.047 5.654 5.665 prepare_preconditioner 11 7.9 0.000 0.000 5.468 5.487 make_preconditioner 11 8.9 0.000 0.001 5.468 5.487 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.620 5.357 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.061 5.212 make_m2s 4110 13.4 0.057 0.060 4.121 4.585 make_images 4110 14.4 0.395 0.441 4.012 4.473 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.204 4.225 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.783 3.783 calculate_first_density_matrix 1 7.0 0.001 0.002 3.698 3.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.675 3.677 calculate_dm_sparse 110 9.5 0.001 0.001 3.633 3.664 wfi_extrapolate 11 7.9 0.001 0.001 3.448 3.448 pw_transfer 1331 11.6 0.065 0.068 3.263 3.438 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.311 3.366 grid_integrate_task_list 110 12.3 3.160 3.349 3.160 3.349 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.156 3.330 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.259 3.260 cp_fm_redistribute_end 48 14.0 2.437 3.233 2.438 3.233 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.125 3.210 cp_fm_diag_elpa_base 48 14.0 0.761 3.093 0.792 3.178 density_rs2pw 110 9.6 0.004 0.004 2.952 3.091 rs_pw_transfer 902 11.9 0.012 0.013 2.865 3.057 fft_wrap_pw1pw2_140 451 13.1 0.200 0.219 2.695 2.870 make_images_data 4110 15.4 0.047 0.052 2.335 2.813 hybrid_alltoall_any 4261 16.3 0.101 0.439 2.034 2.773 fft3d_ps 1111 14.6 1.073 1.269 2.512 2.670 cp_fm_cholesky_invert 11 10.9 2.548 2.554 2.548 2.554 mp_sum_l 6514 12.8 1.755 2.499 1.755 2.499 potential_pw2rs 110 12.3 0.008 0.008 2.351 2.400 jit_kernel_multiply 8 16.3 1.329 2.295 1.329 2.295 grid_collocate_task_list 110 9.6 2.123 2.259 2.123 2.259 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.215 2.227 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.936 1.961 mp_alltoall_d11v 2046 13.8 1.719 1.906 1.719 1.906 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.888 1.889 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.835 1.847 dbcsr_complete_redistribute 325 12.2 0.248 0.304 1.269 1.725 acc_transpose_blocks 24660 15.4 0.108 0.111 1.692 1.718 multiply_cannon_metrocomm4 22605 15.4 0.072 0.075 0.810 1.693 mp_allgather_i34 2055 14.4 0.605 1.640 0.605 1.640 mp_irecv_dv 57340 16.2 0.687 1.555 0.687 1.555 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.371 1.477 mp_waitany 10164 13.8 1.186 1.391 1.186 1.391 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.495000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.818182, yerr=8.099587 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 661.061632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.061 62.486 62.487 qs_mol_dyn_low 1 2.0 0.003 0.004 61.818 61.827 qs_forces 11 3.9 0.002 0.002 61.754 61.755 qs_energies 11 4.9 0.002 0.006 58.613 58.617 scf_env_do_scf 11 5.9 0.001 0.001 47.994 47.994 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.264 39.265 velocity_verlet 10 3.0 0.001 0.002 32.115 32.117 dbcsr_multiply_generic 2055 12.4 0.107 0.109 30.535 30.793 multiply_cannon 2055 13.4 0.212 0.225 24.278 25.469 qs_scf_new_mos 99 7.5 0.001 0.001 24.905 25.001 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.905 25.000 multiply_cannon_loop 2055 14.4 0.614 0.628 23.101 24.208 ot_scf_mini 99 9.5 0.003 0.003 23.689 23.792 ot_mini 99 10.5 0.001 0.001 13.652 13.760 rebuild_ks_matrix 110 8.3 0.000 0.001 12.089 12.229 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.089 12.229 multiply_cannon_multrec 16440 15.4 3.776 4.628 10.481 11.211 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.669 10.795 mp_waitall_1 139946 16.5 7.210 10.420 7.210 10.420 qs_ot_get_derivative 99 11.5 0.001 0.001 9.117 9.220 init_scf_loop 11 6.9 0.061 0.244 8.694 8.695 init_scf_run 11 5.9 0.000 0.001 8.124 8.125 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.124 8.124 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.542 7.561 prepare_preconditioner 11 7.9 0.000 0.000 6.724 6.742 make_preconditioner 11 8.9 0.000 0.001 6.724 6.742 dbcsr_mm_accdrv_process 34862 16.1 5.395 6.267 6.560 6.710 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.071 6.429 sum_up_and_integrate 110 10.3 0.061 0.062 6.341 6.356 integrate_v_rspace 110 11.3 0.002 0.003 6.280 6.295 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.044 5.526 apply_single 110 13.6 0.000 0.000 5.044 5.526 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.453 5.463 calculate_rho_elec 110 8.6 0.058 0.058 5.453 5.463 qs_ot_get_p 110 10.4 0.001 0.001 5.217 5.365 calculate_first_density_matrix 1 7.0 0.001 0.003 5.106 5.108 make_m2s 4110 13.4 0.050 0.051 4.179 4.549 ot_diis_step 99 11.5 0.011 0.011 4.505 4.505 make_images 4110 14.4 0.388 0.505 4.064 4.432 multiply_cannon_sync_h2d 16440 15.4 3.658 4.154 3.658 4.154 calculate_dm_sparse 110 9.5 0.001 0.001 4.076 4.110 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.078 3.734 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.636 3.639 grid_integrate_task_list 110 12.3 3.197 3.417 3.197 3.417 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.301 3.302 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.229 3.230 pw_transfer 1331 11.6 0.065 0.072 3.144 3.150 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.042 3.054 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.038 3.045 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.907 2.960 wfi_extrapolate 11 7.9 0.001 0.001 2.937 2.937 make_images_data 4110 15.4 0.044 0.047 2.471 2.937 density_rs2pw 110 9.6 0.004 0.004 2.741 2.916 hybrid_alltoall_any 4261 16.3 0.105 0.373 2.170 2.806 rs_pw_transfer 902 11.9 0.010 0.012 2.602 2.793 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.777 2.778 cp_fm_redistribute_end 48 14.0 1.735 2.754 1.737 2.754 cp_fm_diag_elpa_base 48 14.0 0.957 2.607 1.014 2.714 cp_fm_cholesky_invert 11 10.9 2.619 2.625 2.619 2.625 fft_wrap_pw1pw2_140 451 13.1 0.211 0.215 2.606 2.615 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.918 2.491 acc_transpose_blocks 16440 15.4 0.069 0.072 2.420 2.442 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.316 2.371 grid_collocate_task_list 110 9.6 2.177 2.367 2.177 2.367 mp_irecv_dv 48980 15.7 0.847 2.367 0.847 2.367 fft3d_ps 1111 14.6 1.063 1.072 2.351 2.359 potential_pw2rs 110 12.3 0.011 0.011 2.166 2.172 mp_alltoall_d11v 2046 13.8 1.727 2.169 1.727 2.169 dbcsr_complete_redistribute 325 12.2 0.326 0.357 1.604 2.125 mp_sum_l 6514 12.8 1.468 2.105 1.468 2.105 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.060 2.061 jit_kernel_multiply 8 16.5 0.780 2.047 0.780 2.047 acc_transpose_blocks_kernels 16440 16.4 0.208 0.214 2.002 2.015 cp_fm_upper_to_full 70 13.6 1.385 1.813 1.385 1.813 jit_kernel_transpose 5 15.6 1.793 1.803 1.793 1.803 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.619 1.634 mp_allgather_i34 2055 14.4 0.501 1.633 0.501 1.633 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.111 1.618 cp_fm_cholesky_decompose 22 10.9 1.587 1.604 1.587 1.604 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.368 1.473 mp_waitany 17072 13.8 1.149 1.360 1.149 1.360 make_basis_sm 11 9.8 0.001 0.002 1.295 1.298 rs_gather_matrices 110 12.3 0.138 0.152 0.867 1.293 parallel_gemm_fm 81 9.0 0.000 0.000 1.279 1.280 parallel_gemm_fm_cosma 81 10.0 1.278 1.280 1.278 1.280 mp_alltoall_i22 605 13.7 0.706 1.258 0.706 1.258 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.250 1.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.487000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.090909, yerr=9.317184 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 728.526848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.274 66.952 66.961 qs_mol_dyn_low 1 2.0 0.003 0.004 66.273 66.283 qs_forces 11 3.9 0.002 0.002 66.209 66.209 qs_energies 11 4.9 0.003 0.008 62.860 62.863 scf_env_do_scf 11 5.9 0.001 0.001 52.016 52.019 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.558 40.559 velocity_verlet 10 3.0 0.001 0.001 36.151 36.153 dbcsr_multiply_generic 2055 12.4 0.113 0.118 31.523 31.848 qs_scf_new_mos 99 7.5 0.001 0.001 26.346 26.446 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.346 26.445 multiply_cannon 2055 13.4 0.245 0.260 24.770 25.727 ot_scf_mini 99 9.5 0.003 0.003 24.724 24.823 multiply_cannon_loop 2055 14.4 0.887 0.903 23.274 23.989 multiply_cannon_multrec 24660 15.4 4.253 7.004 13.267 14.984 ot_mini 99 10.5 0.001 0.001 14.314 14.417 rebuild_ks_matrix 110 8.3 0.000 0.000 11.801 11.913 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.801 11.912 init_scf_loop 11 6.9 0.001 0.004 11.418 11.419 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.445 10.543 qs_ot_get_derivative 99 11.5 0.001 0.001 10.175 10.273 dbcsr_mm_accdrv_process 52304 16.0 7.120 8.641 8.866 10.189 prepare_preconditioner 11 7.9 0.000 0.000 9.706 9.720 make_preconditioner 11 8.9 0.000 0.001 9.706 9.720 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.972 9.406 init_scf_run 11 5.9 0.000 0.001 8.110 8.110 scf_env_initial_rho_setup 11 6.9 0.001 0.002 8.109 8.110 mp_waitall_1 121746 16.5 4.903 7.353 4.903 7.353 sum_up_and_integrate 110 10.3 0.068 0.071 6.244 6.257 integrate_v_rspace 110 11.3 0.002 0.003 6.176 6.191 make_m2s 4110 13.4 0.060 0.062 5.208 5.632 qs_ot_get_p 110 10.4 0.001 0.001 5.414 5.553 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.514 5.526 calculate_rho_elec 110 8.6 0.077 0.081 5.513 5.526 make_images 4110 14.4 0.573 0.695 5.066 5.488 calculate_first_density_matrix 1 7.0 0.001 0.002 5.096 5.100 calculate_dm_sparse 110 9.5 0.001 0.001 4.575 4.604 cp_fm_upper_to_full 70 13.8 3.218 4.572 3.218 4.572 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.000 4.140 apply_single 110 13.6 0.000 0.000 4.000 4.140 ot_diis_step 99 11.5 0.011 0.011 4.105 4.105 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.713 3.920 dbcsr_complete_redistribute 325 12.2 0.420 0.485 2.613 3.724 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.670 3.684 grid_integrate_task_list 110 12.3 3.274 3.406 3.274 3.406 multiply_cannon_sync_h2d 24660 15.4 3.188 3.364 3.188 3.364 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.241 3.286 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 3.189 3.207 pw_transfer 1331 11.6 0.064 0.071 3.180 3.205 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.197 3.198 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.095 3.192 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.075 3.104 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.101 3.103 make_images_data 4110 15.4 0.047 0.051 2.591 3.051 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.979 3.031 hybrid_alltoall_any 4261 16.3 0.119 0.458 2.272 3.019 wfi_extrapolate 11 7.9 0.001 0.001 2.929 2.929 density_rs2pw 110 9.6 0.004 0.004 2.681 2.830 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.724 2.806 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.731 2.765 mp_alltoall_i22 605 13.7 1.608 2.757 1.608 2.757 jit_kernel_multiply 11 15.8 1.418 2.700 1.418 2.700 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.677 2.680 cp_fm_cholesky_invert 11 10.9 2.664 2.674 2.664 2.674 cp_fm_redistribute_end 48 14.0 1.339 2.649 1.340 2.650 fft_wrap_pw1pw2_140 451 13.1 0.201 0.213 2.619 2.648 cp_fm_diag_elpa_base 48 14.0 1.231 2.518 1.308 2.623 rs_pw_transfer 902 11.9 0.010 0.011 2.315 2.477 acc_transpose_blocks 24660 15.4 0.104 0.106 2.396 2.458 fft3d_ps 1111 14.6 1.058 1.090 2.378 2.394 grid_collocate_task_list 110 9.6 2.225 2.329 2.225 2.329 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.241 2.242 potential_pw2rs 110 12.3 0.012 0.013 2.022 2.032 mp_alltoall_d11v 2046 13.8 1.759 1.953 1.759 1.953 acc_transpose_blocks_kernels 24660 16.4 0.304 0.309 1.758 1.813 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.697 1.733 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.601 1.701 cp_fm_cholesky_decompose 22 10.9 1.631 1.679 1.631 1.679 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.601 1.613 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.857 1.511 jit_kernel_transpose 5 15.6 1.454 1.507 1.454 1.507 mp_sum_l 6514 12.8 0.945 1.454 0.945 1.454 mp_irecv_dv 62702 16.1 0.758 1.435 0.758 1.435 multiply_cannon_metrocomm1 24660 15.4 0.034 0.035 0.730 1.431 make_basis_sm 11 9.8 0.000 0.001 1.356 1.358 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.961000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.000000, yerr=6.967457 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 831.606784E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.086 57.705 57.706 qs_mol_dyn_low 1 2.0 0.003 0.003 57.160 57.169 qs_forces 11 3.9 0.004 0.005 56.877 56.877 qs_energies 11 4.9 0.001 0.002 53.256 53.261 scf_env_do_scf 11 5.9 0.000 0.001 42.224 42.225 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.255 34.256 velocity_verlet 10 3.0 0.001 0.001 30.609 30.625 dbcsr_multiply_generic 2055 12.4 0.105 0.106 25.000 25.115 multiply_cannon 2055 13.4 0.246 0.256 19.605 20.708 qs_scf_new_mos 99 7.5 0.001 0.001 20.260 20.323 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.260 20.323 ot_scf_mini 99 9.5 0.002 0.002 19.021 19.073 multiply_cannon_loop 2055 14.4 0.320 0.333 18.238 18.436 rebuild_ks_matrix 110 8.3 0.000 0.000 11.395 11.432 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.395 11.432 ot_mini 99 10.5 0.001 0.001 10.284 10.331 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.150 10.183 multiply_cannon_multrec 8220 15.4 3.206 4.628 8.250 9.522 init_scf_run 11 5.9 0.000 0.001 7.925 7.925 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.924 7.925 init_scf_loop 11 6.9 0.000 0.000 7.923 7.924 mp_waitall_1 103326 16.6 6.073 7.747 6.073 7.747 qs_ot_get_derivative 99 11.5 0.001 0.001 6.447 6.496 sum_up_and_integrate 110 10.3 0.080 0.082 6.132 6.144 integrate_v_rspace 110 11.3 0.003 0.003 6.052 6.063 prepare_preconditioner 11 7.9 0.000 0.000 6.014 6.022 make_preconditioner 11 8.9 0.000 0.000 6.014 6.022 dbcsr_mm_accdrv_process 17442 15.9 3.425 4.494 4.913 5.802 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.608 5.679 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.550 5.559 calculate_rho_elec 110 8.6 0.115 0.115 5.550 5.559 calculate_first_density_matrix 1 7.0 0.001 0.001 5.186 5.187 qs_ot_get_p 110 10.4 0.001 0.001 5.092 5.143 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.116 4.509 make_m2s 4110 13.4 0.039 0.040 4.148 4.395 make_images 4110 14.4 0.633 0.685 4.018 4.265 calculate_dm_sparse 110 9.5 0.001 0.001 4.096 4.132 ot_diis_step 99 11.5 0.012 0.012 3.817 3.817 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.744 3.771 apply_single 110 13.6 0.000 0.000 3.743 3.771 grid_integrate_task_list 110 12.3 3.370 3.491 3.370 3.491 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.487 3.491 pw_transfer 1331 11.6 0.065 0.072 3.214 3.237 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.188 3.188 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.175 3.176 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.107 3.134 multiply_cannon_sync_h2d 8220 15.4 2.924 3.070 2.924 3.070 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.058 3.070 cp_fm_cholesky_invert 11 10.9 2.942 2.946 2.942 2.946 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.823 2.839 make_images_data 4110 15.4 0.039 0.044 2.364 2.773 fft_wrap_pw1pw2_140 451 13.1 0.212 0.215 2.677 2.717 density_rs2pw 110 9.6 0.004 0.004 2.603 2.712 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.676 2.676 hybrid_alltoall_any 4261 16.3 0.200 0.867 2.300 2.675 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.661 2.662 wfi_extrapolate 11 7.9 0.001 0.001 2.653 2.653 cp_fm_redistribute_end 48 14.0 0.682 2.650 0.686 2.651 cp_fm_diag_elpa_base 48 14.0 1.783 2.459 1.957 2.619 grid_collocate_task_list 110 9.6 2.328 2.446 2.328 2.446 fft3d_ps 1111 14.6 1.117 1.176 2.365 2.387 acc_transpose_blocks 8220 15.4 0.035 0.036 2.300 2.338 rs_pw_transfer 902 11.9 0.010 0.010 2.112 2.224 acc_transpose_blocks_kernels 8220 16.4 0.110 0.113 2.069 2.103 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 2.012 jit_kernel_transpose 5 15.6 1.960 1.993 1.960 1.993 potential_pw2rs 110 12.3 0.015 0.015 1.880 1.883 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.868 1.881 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.776 1.803 mp_alltoall_d11v 2046 13.8 1.612 1.751 1.612 1.751 cp_fm_cholesky_decompose 22 10.9 1.647 1.674 1.647 1.674 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.498 1.618 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.575 1.580 mp_allgather_i34 2055 14.4 0.509 1.579 0.509 1.579 dbcsr_complete_redistribute 325 12.2 0.559 0.577 1.416 1.517 qs_create_task_list 11 7.9 0.001 0.001 1.225 1.324 jit_kernel_multiply 6 15.8 1.182 1.323 1.182 1.323 generate_qs_task_list 11 8.9 0.378 0.446 1.224 1.323 make_basis_sm 11 9.8 0.001 0.001 1.288 1.290 parallel_gemm_fm 81 9.0 0.000 0.000 1.248 1.249 parallel_gemm_fm_cosma 81 10.0 1.248 1.249 1.248 1.249 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.470 1.227 mp_irecv_dv 24056 15.7 0.445 1.190 0.445 1.190 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.121 1.160 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.706000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=782.909091, yerr=12.183853 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 1.345692E+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 0.060 0.068 90.425 90.425 qs_mol_dyn_low 1 2.0 0.028 0.207 89.771 89.781 qs_forces 11 3.9 0.003 0.012 88.681 88.683 qs_energies 11 4.9 0.011 0.079 84.454 84.457 scf_env_do_scf 11 5.9 0.001 0.002 71.824 71.837 velocity_verlet 10 3.0 0.031 0.243 56.571 56.589 scf_env_do_scf_inner_loop 99 6.5 0.016 0.111 43.722 43.723 dbcsr_multiply_generic 2055 12.4 0.119 0.120 30.661 30.793 init_scf_loop 11 6.9 0.000 0.000 28.021 28.023 qs_scf_new_mos 99 7.5 0.001 0.001 26.137 26.214 qs_scf_loop_do_ot 99 8.5 0.004 0.028 26.136 26.213 prepare_preconditioner 11 7.9 0.000 0.000 26.087 26.100 make_preconditioner 11 8.9 0.000 0.000 26.087 26.100 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.363 25.554 ot_scf_mini 99 9.5 0.002 0.002 24.369 24.443 multiply_cannon 2055 13.4 0.346 0.364 23.526 24.332 multiply_cannon_loop 2055 14.4 0.341 0.348 21.724 22.021 cp_fm_upper_to_full 70 14.2 12.599 18.032 12.599 18.032 ot_mini 99 10.5 0.001 0.004 13.697 13.767 rebuild_ks_matrix 110 8.3 0.002 0.015 13.292 13.373 qs_ks_build_kohn_sham_matrix 110 9.3 0.037 0.200 13.289 13.373 qs_ks_update_qs_env 110 7.6 0.067 0.533 12.847 12.945 multiply_cannon_multrec 8220 15.4 4.403 4.591 10.532 10.642 dbcsr_complete_redistribute 325 12.2 1.012 1.050 7.331 10.505 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.309 9.495 qs_ot_get_derivative 99 11.5 0.001 0.001 9.033 9.107 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.709 8.868 mp_alltoall_i22 605 13.7 5.382 8.546 5.382 8.546 mp_waitall_1 84994 16.7 7.463 8.400 7.463 8.400 init_scf_run 11 5.9 0.000 0.001 8.228 8.228 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.228 8.228 qs_rho_update_rho_low 110 7.6 0.006 0.042 6.721 6.756 calculate_rho_elec 110 8.6 0.235 0.295 6.715 6.755 sum_up_and_integrate 110 10.3 0.150 0.152 6.573 6.607 integrate_v_rspace 110 11.3 0.004 0.008 6.422 6.457 dbcsr_mm_accdrv_process 11614 15.7 3.257 3.316 5.987 6.212 make_m2s 4110 13.4 0.043 0.044 5.205 5.748 qs_ot_get_p 110 10.4 0.001 0.002 5.526 5.605 make_images 4110 14.4 0.875 0.931 5.017 5.559 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.832 5.381 apply_single 110 13.6 0.000 0.000 4.832 5.381 cp_fm_cholesky_invert 11 10.9 5.257 5.262 5.257 5.262 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.764 5.065 calculate_first_density_matrix 1 7.0 0.001 0.001 4.879 4.879 calculate_dm_sparse 110 9.5 0.001 0.001 4.813 4.837 ot_diis_step 99 11.5 0.015 0.015 4.647 4.647 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.971 3.979 multiply_cannon_sync_h2d 8220 15.4 3.952 3.960 3.952 3.960 grid_integrate_task_list 110 12.3 3.654 3.705 3.654 3.705 pw_transfer 1331 11.6 0.073 0.074 3.679 3.685 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.651 3.652 hybrid_alltoall_any 4261 16.3 0.255 0.552 2.857 3.611 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.563 3.568 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.530 3.531 make_images_data 4110 15.4 0.042 0.045 2.849 3.506 qs_ot_get_derivative_taylor 52 13.0 0.001 0.002 2.876 3.430 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.343 3.355 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.254 3.262 wfi_extrapolate 11 7.9 0.001 0.001 3.245 3.245 density_rs2pw 110 9.6 0.008 0.036 3.191 3.223 fft_wrap_pw1pw2_140 451 13.1 0.216 0.219 3.102 3.107 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.935 2.936 cp_fm_diag_elpa_base 48 14.0 2.414 2.602 2.934 2.934 fft3d_ps 1111 14.6 1.266 1.271 2.771 2.776 jit_kernel_multiply 10 15.3 2.531 2.729 2.531 2.729 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.704 2.727 grid_collocate_task_list 110 9.6 2.629 2.653 2.629 2.653 rs_pw_transfer 902 11.9 0.010 0.011 2.376 2.444 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.355 2.394 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.012 2.105 2.322 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.184 2.237 mp_alltoall_d11v 2046 13.8 2.055 2.120 2.055 2.120 acc_transpose_blocks 8220 15.4 0.034 0.034 1.959 2.045 dbcsr_dot_sd 1091 11.9 1.027 1.045 1.844 2.016 potential_pw2rs 110 12.3 0.021 0.021 2.009 2.015 cp_fm_cholesky_decompose 22 10.9 1.960 1.974 1.960 1.974 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.944 generate_qs_task_list 11 8.9 0.737 0.791 1.898 1.943 copy_dbcsr_to_fm 151 11.3 0.004 0.010 1.782 1.837 acc_transpose_blocks_kernels 8220 16.4 0.110 0.112 1.726 1.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.425000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1217.454545, yerr=54.827604 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/15/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 1.094965E+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 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 628.400128E+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 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 1893589. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.032 0.054 203.404 203.408 qs_mol_dyn_low 1 2.0 0.005 0.016 202.851 202.864 qs_forces 11 3.9 0.003 0.003 202.725 202.727 qs_energies 11 4.9 0.002 0.002 197.216 197.239 scf_env_do_scf 11 5.9 0.001 0.001 179.934 179.938 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 159.269 159.271 dbcsr_multiply_generic 2507 12.6 0.185 0.218 124.329 124.954 velocity_verlet 10 3.0 0.001 0.001 121.481 121.483 qs_scf_new_mos 117 7.6 0.001 0.001 120.631 120.982 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.630 120.981 ot_scf_mini 117 9.6 0.003 0.003 114.058 114.332 multiply_cannon 2507 13.6 0.236 0.246 101.037 103.620 multiply_cannon_loop 2507 14.6 2.107 2.171 98.850 101.420 ot_mini 117 10.6 0.001 0.001 65.418 65.715 multiply_cannon_multrec 60168 15.6 33.089 34.806 41.904 43.604 qs_ot_get_derivative 117 11.6 0.001 0.001 40.658 40.975 rebuild_ks_matrix 128 8.3 0.001 0.001 33.129 33.589 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.129 33.588 mp_waitall_1 267128 16.5 28.116 32.301 28.116 32.301 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.820 30.239 multiply_cannon_sync_h2d 60168 15.6 27.330 29.035 27.330 29.035 qs_ot_get_p 128 10.4 0.001 0.001 26.825 27.095 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.223 24.959 apply_single 128 13.6 0.001 0.001 24.223 24.958 ot_diis_step 117 11.6 0.008 0.008 24.405 24.406 init_scf_loop 11 6.9 0.000 0.001 20.590 20.591 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.187 20.261 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.821 19.064 multiply_cannon_metrocomm3 60168 15.6 0.115 0.121 15.519 18.060 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.557 17.558 prepare_preconditioner 11 7.9 0.000 0.000 15.973 16.012 make_preconditioner 11 8.9 0.000 0.000 15.973 16.012 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.151 15.352 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.779 14.784 cp_fm_redistribute_end 83 14.4 11.688 14.714 11.701 14.719 cp_fm_diag_elpa_base 83 14.4 2.973 14.358 3.005 14.466 make_m2s 5014 13.6 0.104 0.112 13.900 14.326 make_images 5014 14.6 0.402 0.422 13.718 14.156 sum_up_and_integrate 128 10.3 0.089 0.106 13.847 13.861 integrate_v_rspace 128 11.3 0.003 0.004 13.757 13.775 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.659 12.781 calculate_rho_elec 128 8.7 0.045 0.063 12.658 12.780 init_scf_run 11 5.9 0.000 0.001 12.694 12.695 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.694 12.695 cp_fm_cholesky_invert 11 10.9 9.106 9.114 9.106 9.114 mp_sum_l 7870 13.0 8.147 9.047 8.147 9.047 dbcsr_mm_accdrv_process 124484 16.2 3.282 3.439 8.380 8.959 wfi_extrapolate 11 7.9 0.001 0.001 8.951 8.952 multiply_cannon_metrocomm1 60168 15.6 0.088 0.092 6.034 8.746 calculate_dm_sparse 128 9.5 0.001 0.001 8.440 8.602 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.031 8.148 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.793 7.874 make_images_data 5014 15.6 0.068 0.075 6.845 7.822 grid_integrate_task_list 128 12.3 7.144 7.534 7.144 7.534 hybrid_alltoall_any 5200 16.5 0.291 2.274 5.989 7.411 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 7.129 7.136 pw_transfer 1547 11.6 0.075 0.107 6.703 6.967 density_rs2pw 128 9.7 0.006 0.007 6.270 6.906 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.499 6.734 rs_pw_transfer 1046 11.9 0.016 0.019 5.752 6.389 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.279 6.388 fft_wrap_pw1pw2_140 523 13.2 0.446 0.511 5.634 5.815 mp_alltoall_d11v 2415 14.1 4.388 5.729 4.388 5.729 fft3d_ps 1291 14.7 2.096 2.571 5.293 5.480 grid_collocate_task_list 128 9.7 4.728 5.101 4.728 5.101 cp_fm_cholesky_decompose 22 10.9 4.619 4.633 4.619 4.633 mp_sum_d 4455 12.2 3.695 4.503 3.695 4.503 potential_pw2rs 128 12.3 0.009 0.010 4.328 4.350 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.408000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.363636, yerr=6.918654 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+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 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 827.424768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+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 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 5976415. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_comm_split 83 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 0.036 0.093 190.791 190.792 qs_mol_dyn_low 1 2.0 0.005 0.020 190.324 190.337 qs_forces 11 3.9 0.003 0.006 190.215 190.216 qs_energies 11 4.9 0.011 0.076 183.470 183.513 scf_env_do_scf 11 5.9 0.001 0.001 165.891 165.901 scf_env_do_scf_inner_loop 117 6.6 0.014 0.066 133.025 133.028 velocity_verlet 10 3.0 0.002 0.007 118.478 118.480 dbcsr_multiply_generic 2507 12.6 0.186 0.194 99.513 100.612 qs_scf_new_mos 117 7.6 0.001 0.001 94.646 95.197 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.645 95.197 ot_scf_mini 117 9.6 0.004 0.005 89.851 90.432 multiply_cannon 2507 13.6 0.478 0.528 79.642 83.918 multiply_cannon_loop 2507 14.6 1.254 1.297 76.412 78.932 ot_mini 117 10.6 0.001 0.001 50.678 51.191 mp_waitall_1 214728 16.6 26.523 41.096 26.523 41.096 multiply_cannon_multrec 30084 15.6 21.937 26.742 31.991 36.800 rebuild_ks_matrix 128 8.3 0.001 0.001 32.568 33.098 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.568 33.098 init_scf_loop 11 6.9 0.001 0.004 32.776 32.777 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.348 29.843 multiply_cannon_metrocomm3 30084 15.6 0.094 0.100 17.146 29.711 qs_ot_get_derivative 117 11.6 0.001 0.002 28.703 29.272 prepare_preconditioner 11 7.9 0.000 0.000 28.391 28.474 make_preconditioner 11 8.9 0.000 0.002 28.391 28.474 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.072 27.617 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.063 23.185 apply_single 128 13.6 0.001 0.001 22.063 23.184 ot_diis_step 117 11.6 0.014 0.015 21.814 21.816 qs_ot_get_p 128 10.4 0.001 0.001 20.996 21.667 multiply_cannon_sync_h2d 30084 15.6 19.190 21.443 19.190 21.443 cp_fm_cholesky_invert 11 10.9 16.658 16.670 16.658 16.670 qs_ot_p2m_diag 83 11.4 0.187 0.216 16.275 16.312 make_m2s 5014 13.6 0.090 0.095 14.300 15.832 make_images 5014 14.6 1.143 1.326 14.090 15.626 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.131 15.133 sum_up_and_integrate 128 10.3 0.116 0.134 14.185 14.211 integrate_v_rspace 128 11.3 0.003 0.003 14.069 14.099 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.868 12.915 calculate_rho_elec 128 8.7 0.087 0.105 12.868 12.915 init_scf_run 11 5.9 0.000 0.001 12.702 12.704 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.702 12.704 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.065 12.077 cp_fm_redistribute_end 83 14.4 7.050 12.014 7.060 12.014 cp_fm_diag_elpa_base 83 14.4 4.718 11.498 4.934 11.871 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.847 11.281 dbcsr_mm_accdrv_process 62242 16.2 4.710 6.724 9.516 10.924 multiply_cannon_metrocomm4 27577 15.6 0.094 0.108 3.777 10.596 make_images_data 5014 15.6 0.065 0.071 8.746 10.558 mp_irecv_dv 69486 16.3 3.584 10.215 3.584 10.215 hybrid_alltoall_any 5200 16.5 0.340 1.501 7.510 10.027 wfi_extrapolate 11 7.9 0.001 0.001 8.281 8.281 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.118 7.863 pw_transfer 1547 11.6 0.085 0.103 7.673 7.727 grid_integrate_task_list 128 12.3 7.174 7.510 7.174 7.510 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.449 7.494 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.329 7.340 density_rs2pw 128 9.7 0.006 0.006 6.605 7.187 cp_fm_cholesky_decompose 22 10.9 6.836 6.938 6.836 6.938 calculate_dm_sparse 128 9.5 0.001 0.002 6.512 6.658 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.485 6.647 fft_wrap_pw1pw2_140 523 13.2 0.469 0.512 6.535 6.589 rs_pw_transfer 1046 11.9 0.014 0.016 5.435 5.986 fft3d_ps 1291 14.7 2.775 2.918 5.824 5.859 mp_sum_l 7870 13.0 3.867 5.781 3.867 5.781 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.338 5.401 grid_collocate_task_list 128 9.7 4.911 5.267 4.911 5.267 mp_allgather_i34 2507 14.6 1.800 5.016 1.800 5.016 potential_pw2rs 128 12.3 0.015 0.017 4.669 4.688 mp_alltoall_d11v 2415 14.1 4.168 4.659 4.168 4.659 calculate_first_density_matrix 1 7.0 0.001 0.004 4.245 4.252 dbcsr_complete_redistribute 395 12.7 0.772 0.871 3.145 3.978 mp_sum_d 4455 12.2 2.641 3.973 2.641 3.973 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.792000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=787.909091, yerr=4.737751 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 934.010880E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531401248 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56951. MP_Allreduce 11296 984. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.067 0.104 177.843 177.844 qs_mol_dyn_low 1 2.0 0.003 0.004 176.899 176.913 qs_forces 11 3.9 0.008 0.012 176.803 176.809 qs_energies 11 4.9 0.014 0.058 170.338 170.352 scf_env_do_scf 11 5.9 0.054 0.401 154.343 154.344 scf_env_do_scf_inner_loop 117 6.6 0.004 0.008 118.712 118.712 velocity_verlet 10 3.0 0.001 0.001 111.463 111.465 dbcsr_multiply_generic 2507 12.6 0.182 0.186 84.180 85.342 qs_scf_new_mos 117 7.6 0.001 0.001 82.418 82.728 qs_scf_loop_do_ot 117 8.6 0.001 0.002 82.417 82.727 ot_scf_mini 117 9.6 0.004 0.004 78.310 78.682 multiply_cannon 2507 13.6 0.504 0.527 62.863 68.402 multiply_cannon_loop 2507 14.6 0.854 0.880 59.599 63.398 ot_mini 117 10.6 0.001 0.001 45.054 45.425 mp_waitall_1 170520 16.6 25.219 35.547 25.219 35.547 init_scf_loop 11 6.9 0.001 0.002 35.131 35.132 prepare_preconditioner 11 7.9 0.000 0.000 31.149 31.201 make_preconditioner 11 8.9 0.042 0.335 31.149 31.201 rebuild_ks_matrix 128 8.3 0.001 0.001 29.873 30.382 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.873 30.382 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.695 30.194 multiply_cannon_multrec 20056 15.6 13.622 16.652 22.872 27.821 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.969 27.436 multiply_cannon_metrocomm3 20056 15.6 0.061 0.064 15.430 26.927 qs_ot_get_derivative 117 11.6 0.001 0.002 25.420 25.787 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.423 23.366 apply_single 128 13.6 0.001 0.001 21.422 23.366 ot_diis_step 117 11.6 0.018 0.018 19.535 19.535 qs_ot_get_p 128 10.4 0.001 0.001 18.700 19.133 multiply_cannon_sync_h2d 20056 15.6 14.220 15.823 14.220 15.823 make_m2s 5014 13.6 0.082 0.086 14.589 15.639 make_images 5014 14.6 1.163 1.264 14.354 15.396 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.432 14.441 cp_fm_cholesky_invert 11 10.9 14.326 14.335 14.326 14.335 sum_up_and_integrate 128 10.3 0.132 0.146 14.042 14.067 integrate_v_rspace 128 11.3 0.003 0.004 13.910 13.937 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.440 13.442 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.951 12.994 calculate_rho_elec 128 8.7 0.131 0.146 12.950 12.994 dbcsr_mm_accdrv_process 41502 16.2 4.921 6.952 8.701 11.040 init_scf_run 11 5.9 0.000 0.001 10.573 10.573 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.573 10.573 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.477 10.478 make_images_data 5014 15.6 0.062 0.069 9.028 10.463 cp_fm_redistribute_end 83 14.4 3.964 10.423 3.977 10.426 cp_fm_diag_elpa_base 83 14.4 6.024 9.844 6.430 10.315 hybrid_alltoall_any 5200 16.5 0.432 1.967 7.634 9.766 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.973 9.251 multiply_cannon_metrocomm4 17549 15.6 0.061 0.071 3.418 9.143 mp_irecv_dv 50230 16.2 3.296 8.894 3.296 8.894 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.472 7.827 pw_transfer 1547 11.6 0.084 0.104 7.693 7.803 grid_integrate_task_list 128 12.3 7.298 7.799 7.298 7.799 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.471 7.586 cp_fm_upper_to_full 105 14.5 5.737 7.472 5.737 7.472 cp_fm_cholesky_decompose 22 10.9 7.299 7.334 7.299 7.334 mp_sum_l 7870 13.0 4.969 7.294 4.969 7.294 wfi_extrapolate 11 7.9 0.001 0.001 7.278 7.278 fft_wrap_pw1pw2_140 523 13.2 0.478 0.530 6.594 6.717 density_rs2pw 128 9.7 0.006 0.006 6.365 6.659 dbcsr_complete_redistribute 395 12.7 1.173 1.208 4.515 6.293 calculate_dm_sparse 128 9.5 0.001 0.002 5.947 6.051 fft3d_ps 1291 14.7 2.689 2.893 5.739 5.804 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.456 5.463 grid_collocate_task_list 128 9.7 5.072 5.451 5.072 5.451 rs_pw_transfer 1046 11.9 0.014 0.015 4.927 5.252 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.338 5.113 mp_allgather_i34 2507 14.6 1.778 5.010 1.778 5.010 mp_alltoall_d11v 2415 14.1 4.180 4.773 4.180 4.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.581 4.699 potential_pw2rs 128 12.3 0.020 0.022 4.407 4.418 mp_alltoall_i22 716 14.1 2.379 4.358 2.379 4.358 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.393 4.141 qs_energies_init_hamiltonians 11 5.9 0.074 0.145 4.077 4.086 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.013 4.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.844000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=885.909091, yerr=9.949459 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 4.320341E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.134150E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837747920 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4037 57859. MP_Allreduce 11131 1071. MP_Sync 168 MP_Alltoall 1700 12496370. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.351 185.266 185.268 qs_mol_dyn_low 1 2.0 0.003 0.004 184.530 184.542 qs_forces 11 3.9 0.003 0.004 184.420 184.426 qs_energies 11 4.9 0.002 0.005 177.431 177.443 scf_env_do_scf 11 5.9 0.006 0.016 160.551 160.565 velocity_verlet 10 3.0 0.001 0.001 120.864 120.867 scf_env_do_scf_inner_loop 116 6.6 0.017 0.041 114.775 114.777 dbcsr_multiply_generic 2485 12.5 0.188 0.194 80.793 81.508 qs_scf_new_mos 116 7.6 0.001 0.001 79.820 80.105 qs_scf_loop_do_ot 116 8.6 0.001 0.002 79.819 80.104 ot_scf_mini 116 9.6 0.004 0.005 75.347 75.598 multiply_cannon 2485 13.5 0.552 0.588 56.601 59.529 multiply_cannon_loop 2485 14.5 1.173 1.201 53.082 54.612 init_scf_loop 11 6.9 0.001 0.002 45.640 45.641 ot_mini 116 10.6 0.001 0.001 44.033 44.280 prepare_preconditioner 11 7.9 0.000 0.000 41.618 41.638 make_preconditioner 11 8.9 0.000 0.001 41.618 41.638 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.292 40.182 multiply_cannon_multrec 29820 15.5 14.269 19.203 27.979 32.713 rebuild_ks_matrix 127 8.3 0.001 0.001 28.558 28.824 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.025 28.557 28.823 mp_waitall_1 146592 16.7 17.516 26.681 17.516 26.681 qs_ks_update_qs_env 127 7.6 0.001 0.001 25.779 26.010 qs_ot_get_derivative 116 11.6 0.001 0.002 24.727 24.987 make_m2s 4970 13.5 0.094 0.098 19.926 20.736 make_images 4970 14.5 1.934 2.266 19.622 20.432 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.732 19.292 apply_single 127 13.6 0.001 0.001 18.732 19.292 ot_diis_step 116 11.6 0.017 0.018 19.170 19.171 qs_ot_get_p 127 10.4 0.001 0.001 17.753 18.014 cp_fm_upper_to_full 104 14.7 10.878 16.082 10.878 16.082 cp_fm_cholesky_invert 11 10.9 15.853 15.861 15.853 15.861 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.439 15.222 dbcsr_mm_accdrv_process 61748 16.2 8.520 10.240 13.290 14.310 sum_up_and_integrate 127 10.3 0.139 0.151 13.817 13.849 qs_ot_p2m_diag 82 11.4 0.338 0.385 13.730 13.781 integrate_v_rspace 127 11.3 0.003 0.003 13.677 13.714 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.939 12.995 calculate_rho_elec 127 8.7 0.173 0.189 12.939 12.994 multiply_cannon_sync_h2d 29820 15.5 11.600 12.819 11.600 12.819 dbcsr_complete_redistribute 393 12.7 1.526 1.653 8.918 12.598 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.492 12.493 make_images_data 4970 15.5 0.064 0.068 10.731 12.311 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.572 11.245 hybrid_alltoall_any 5155 16.4 0.520 2.184 9.592 10.981 init_scf_run 11 5.9 0.001 0.003 10.709 10.710 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.708 10.710 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.303 9.889 cp_fm_diag_elpa 82 13.4 0.000 0.001 9.549 9.551 cp_fm_redistribute_end 82 14.4 1.651 9.493 1.662 9.498 cp_fm_diag_elpa_base 82 14.4 7.243 8.901 7.806 9.383 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.194 9.376 mp_alltoall_i22 712 14.1 5.464 9.256 5.464 9.256 grid_integrate_task_list 127 12.3 7.410 7.913 7.410 7.913 pw_transfer 1535 11.6 0.084 0.099 7.672 7.744 cp_fm_cholesky_decompose 22 10.9 7.483 7.576 7.483 7.576 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.449 7.524 wfi_extrapolate 11 7.9 0.001 0.001 7.521 7.521 multiply_cannon_metrocomm4 24850 15.5 0.074 0.083 2.657 7.006 mp_irecv_dv 75445 16.2 2.515 6.749 2.515 6.749 fft_wrap_pw1pw2_140 519 13.2 0.479 0.487 6.621 6.708 density_rs2pw 127 9.7 0.005 0.006 6.078 6.507 calculate_dm_sparse 127 9.5 0.001 0.002 6.184 6.279 fft3d_ps 1281 14.7 2.775 2.850 5.691 5.754 grid_collocate_task_list 127 9.7 5.171 5.625 5.171 5.625 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.473 5.516 mp_alltoall_d11v 2401 14.1 4.874 5.473 4.874 5.473 rs_pw_transfer 1038 11.9 0.013 0.015 4.374 4.800 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.582 4.656 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.398 4.451 qs_energies_init_hamiltonians 11 5.9 0.003 0.010 4.421 4.423 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.110 4.184 potential_pw2rs 127 12.3 0.022 0.022 4.079 4.090 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.268000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1063.636364, yerr=19.288587 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243750E+12 0.0% 0.0% 100.0% flops max/rank 5.910792E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806546176 0.0% 0.0% 100.0% number of processed stacks 1978768 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.483903E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243264 MPI messages size (bytes): total size 1.342058E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.516877E+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 115488 60548972544 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592388592 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9025 51. MP_Alltoall 9734 793691. MP_ISend 40500 2096701. MP_IRecv 40500 2095807. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.047 172.761 172.761 qs_mol_dyn_low 1 2.0 0.003 0.003 172.341 172.354 qs_forces 11 3.9 0.003 0.003 172.229 172.232 qs_energies 11 4.9 0.001 0.002 164.935 164.944 scf_env_do_scf 11 5.9 0.001 0.001 147.704 147.716 velocity_verlet 10 3.0 0.001 0.001 112.254 112.258 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 112.191 112.192 dbcsr_multiply_generic 2534 12.6 0.184 0.191 77.320 78.143 qs_scf_new_mos 118 7.6 0.001 0.001 76.582 76.687 qs_scf_loop_do_ot 118 8.6 0.001 0.001 76.581 76.687 ot_scf_mini 118 9.6 0.004 0.004 72.128 72.225 multiply_cannon 2534 13.6 0.593 0.635 57.305 62.568 multiply_cannon_loop 2534 14.6 0.448 0.456 52.474 53.636 ot_mini 118 10.6 0.001 0.001 42.155 42.250 init_scf_loop 11 6.9 0.000 0.000 35.362 35.363 mp_waitall_1 127116 16.7 27.352 35.244 27.352 35.244 prepare_preconditioner 11 7.9 0.000 0.000 31.509 31.529 make_preconditioner 11 8.9 0.000 0.000 31.509 31.529 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.346 29.623 rebuild_ks_matrix 129 8.3 0.001 0.001 28.637 28.690 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 28.637 28.689 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.141 26.192 multiply_cannon_multrec 10136 15.6 10.918 17.190 19.118 23.140 qs_ot_get_derivative 118 11.6 0.001 0.002 22.064 22.169 multiply_cannon_metrocomm3 10136 15.6 0.023 0.025 12.967 20.464 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.598 20.082 apply_single 129 13.6 0.001 0.001 19.597 20.081 ot_diis_step 118 11.6 0.020 0.021 20.018 20.018 make_m2s 5068 13.6 0.067 0.072 16.513 19.133 make_images 5068 14.6 2.353 2.916 16.203 18.830 cp_fm_cholesky_invert 11 10.9 17.927 17.932 17.927 17.932 qs_ot_get_p 129 10.4 0.001 0.001 16.758 16.837 sum_up_and_integrate 129 10.3 0.183 0.192 14.007 14.051 integrate_v_rspace 129 11.3 0.003 0.004 13.824 13.876 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.067 13.102 calculate_rho_elec 129 8.7 0.260 0.270 13.066 13.102 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.039 13.056 make_images_data 5068 15.6 0.054 0.061 10.140 12.935 multiply_cannon_sync_h2d 10136 15.6 11.715 12.380 11.715 12.380 hybrid_alltoall_any 5255 16.5 0.787 3.612 9.951 12.157 cp_dbcsr_syevd 84 12.4 0.005 0.005 11.911 11.911 init_scf_run 11 5.9 0.000 0.001 10.426 10.427 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.426 10.427 cp_fm_diag_elpa 84 13.4 0.000 0.000 8.934 8.945 cp_fm_diag_elpa_base 84 14.4 8.688 8.759 8.923 8.934 dbcsr_mm_accdrv_process 20954 16.1 3.160 4.585 7.823 8.752 multiply_cannon_metrocomm1 10136 15.6 0.029 0.029 4.992 8.470 grid_integrate_task_list 129 12.3 7.772 8.240 7.772 8.240 cp_fm_cholesky_decompose 22 10.9 7.864 7.980 7.864 7.980 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.899 7.974 pw_transfer 1559 11.6 0.084 0.090 7.704 7.718 mp_allgather_i34 2534 14.6 3.016 7.699 3.016 7.699 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.482 7.499 wfi_extrapolate 11 7.9 0.001 0.001 7.336 7.337 fft_wrap_pw1pw2_140 527 13.2 0.507 0.533 6.629 6.651 calculate_dm_sparse 129 9.5 0.001 0.001 6.220 6.316 density_rs2pw 129 9.7 0.005 0.006 5.848 6.067 grid_collocate_task_list 129 9.7 5.531 5.717 5.531 5.717 fft3d_ps 1301 14.7 2.745 2.827 5.623 5.652 dbcsr_complete_redistribute 397 12.7 2.141 2.191 5.180 5.479 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.318 5.339 mp_alltoall_d11v 2429 14.1 4.687 5.323 4.687 5.323 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.218 5.220 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.256 4.273 multiply_cannon_metrocomm4 7602 15.6 0.024 0.028 1.859 4.272 rs_pw_transfer 1054 12.0 0.013 0.013 3.967 4.204 mp_irecv_dv 29142 15.9 1.820 4.195 1.820 4.195 potential_pw2rs 129 12.3 0.026 0.026 3.998 4.010 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.560 3.856 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.423 3.755 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.689 3.718 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.474 3.575 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.761000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1387.454545, yerr=47.296672 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444712984576 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 11.606414E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.976567E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342275E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108700816 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 59127. MP_Allreduce 11005 1515. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.050 287.142 287.142 qs_mol_dyn_low 1 2.0 0.003 0.003 286.430 286.441 qs_forces 11 3.9 0.003 0.003 283.209 283.214 qs_energies 11 4.9 0.002 0.002 274.740 274.756 scf_env_do_scf 11 5.9 0.001 0.001 252.895 252.912 velocity_verlet 10 3.0 0.001 0.002 207.707 208.106 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 129.290 129.291 init_scf_loop 11 6.9 0.000 0.000 123.352 123.354 prepare_preconditioner 11 7.9 0.000 0.000 118.718 118.746 make_preconditioner 11 8.9 0.000 0.000 118.718 118.746 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.716 115.909 qs_scf_new_mos 116 7.6 0.001 0.001 88.215 88.310 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.214 88.309 ot_scf_mini 116 9.6 0.004 0.004 83.501 83.532 dbcsr_multiply_generic 2485 12.5 0.212 0.218 82.212 82.695 cp_fm_upper_to_full 104 14.8 52.578 75.521 52.578 75.521 multiply_cannon 2485 13.5 0.698 0.724 58.272 58.893 multiply_cannon_loop 2485 14.5 0.465 0.480 54.717 55.953 ot_mini 116 10.6 0.001 0.001 43.837 43.867 dbcsr_complete_redistribute 393 12.7 4.009 4.043 29.651 42.354 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.285 39.005 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.958 36.544 mp_alltoall_i22 712 14.1 21.765 34.656 21.765 34.656 cp_fm_cholesky_invert 11 10.9 33.019 33.025 33.019 33.025 rebuild_ks_matrix 127 8.3 0.001 0.001 32.866 32.896 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 32.865 32.895 mp_waitall_1 102768 16.8 27.450 31.475 27.450 31.475 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.662 30.702 qs_ot_get_p 127 10.4 0.001 0.001 24.490 24.496 qs_ot_get_derivative 116 11.6 0.002 0.002 24.120 24.153 qs_ot_p2m_diag 82 11.4 0.867 0.874 20.582 20.611 make_m2s 4970 13.5 0.075 0.079 19.273 20.203 make_images 4970 14.5 3.696 3.830 18.797 19.728 ot_diis_step 116 11.6 0.021 0.022 19.692 19.692 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.506 19.539 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.155 19.374 apply_single 127 13.6 0.001 0.001 19.154 19.373 cp_dbcsr_syevd 82 12.4 0.006 0.006 18.902 18.902 multiply_cannon_multrec 9940 15.5 10.425 12.199 18.107 18.171 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.803 15.804 cp_fm_diag_elpa_base 82 14.4 11.583 13.112 15.799 15.800 multiply_cannon_sync_h2d 9940 15.5 15.534 15.543 15.534 15.543 sum_up_and_integrate 127 10.3 0.318 0.320 15.363 15.456 integrate_v_rspace 127 11.3 0.004 0.004 15.045 15.138 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.641 14.657 calculate_rho_elec 127 8.7 0.479 0.480 14.640 14.656 hybrid_alltoall_any 5155 16.4 1.289 3.017 10.438 12.404 make_images_data 4970 15.5 0.061 0.065 10.248 12.049 init_scf_run 11 5.9 0.000 0.001 11.877 11.877 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.876 11.877 dbcsr_mm_accdrv_process 20590 16.0 3.791 5.732 7.447 9.229 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.181 9.216 cp_fm_cholesky_decompose 22 10.9 8.731 8.771 8.731 8.771 grid_integrate_task_list 127 12.3 8.477 8.649 8.477 8.649 wfi_extrapolate 11 7.9 0.001 0.001 8.537 8.537 pw_transfer 1535 11.6 0.089 0.090 8.064 8.070 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.915 7.915 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.831 7.838 fft_wrap_pw1pw2_140 519 13.2 0.534 0.539 6.970 6.977 mp_alltoall_d11v 2401 14.1 6.703 6.814 6.703 6.814 calculate_dm_sparse 127 9.5 0.001 0.001 6.671 6.753 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.387 6.444 grid_collocate_task_list 127 9.7 6.289 6.320 6.289 6.320 copy_dbcsr_to_fm 185 11.7 0.004 0.004 5.985 6.073 fft3d_ps 1281 14.7 2.737 2.759 5.890 5.901 density_rs2pw 127 9.7 0.005 0.005 5.820 5.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=287.142000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2632.454545, yerr=184.931616 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 1.261736E+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 44271630. 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 0.015 0.035 85.188 85.188 qs_energies 1 2.0 0.000 0.000 84.745 84.770 ls_scf 1 3.0 0.000 0.000 83.824 83.849 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.796 72.956 multiply_cannon 111 7.7 0.017 0.020 56.043 57.208 multiply_cannon_loop 111 8.7 0.208 0.220 52.573 53.966 ls_scf_main 1 4.0 0.000 0.000 52.348 52.349 density_matrix_trs4 2 5.0 0.002 0.003 46.923 47.004 ls_scf_init_scf 1 4.0 0.000 0.000 28.433 28.434 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.366 27.431 mp_waitall_1 11031 10.9 22.686 26.545 22.686 26.545 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.202 25.223 multiply_cannon_multrec 2664 9.7 8.192 8.878 15.497 17.160 multiply_cannon_sync_h2d 2664 9.7 13.537 15.582 13.537 15.582 make_m2s 222 7.7 0.008 0.011 12.996 13.588 make_images 222 8.7 0.099 0.108 12.974 13.568 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.950 12.859 make_images_data 222 9.7 0.004 0.005 7.610 8.258 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.609 6.925 7.867 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.453 7.846 hybrid_alltoall_any 227 10.6 0.214 1.822 6.559 7.713 dbcsr_mm_accdrv_process_sort 4760 11.4 6.213 7.068 6.213 7.068 calculate_norms 4752 9.8 5.498 6.067 5.498 6.067 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.045 5.153 mp_sum_l 807 5.4 3.218 4.634 3.218 4.634 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.439 3.503 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.035 3.386 mp_irecv_dv 6231 10.9 2.018 3.361 2.018 3.361 make_images_sizes 222 9.7 0.000 0.000 0.679 3.308 mp_alltoall_i44 222 10.7 0.678 3.308 0.678 3.308 arnoldi_extremal 4 6.8 0.000 0.000 3.153 3.181 arnoldi_normal_ev 4 7.8 0.001 0.004 3.153 3.181 ls_scf_post 1 4.0 0.000 0.000 3.043 3.068 build_subspace 16 8.4 0.009 0.012 3.060 3.061 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.891 dbcsr_special_finalize 555 9.7 0.005 0.006 2.353 2.817 dbcsr_merge_single_wm 555 10.7 0.459 0.598 2.345 2.809 make_images_pack 222 9.7 2.208 2.636 2.210 2.638 dbcsr_sort_data 658 11.4 2.144 2.546 2.144 2.546 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.298 2.540 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.453 2.064 2.455 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.177 2.240 buffer_matrices_ensure_size 222 8.7 1.755 2.065 1.755 2.065 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.718 1.719 rebuild_ks_matrix 3 7.3 0.000 0.000 1.708 1.710 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.708 1.710 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.188000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 2.091549E+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 0.061 0.144 91.579 91.580 qs_energies 1 2.0 0.001 0.010 90.820 90.855 ls_scf 1 3.0 0.003 0.011 89.500 89.515 dbcsr_multiply_generic 111 6.7 0.015 0.020 75.057 75.444 multiply_cannon 111 7.7 0.029 0.040 53.259 56.799 ls_scf_main 1 4.0 0.000 0.002 54.611 54.622 multiply_cannon_loop 111 8.7 0.115 0.123 50.014 53.112 density_matrix_trs4 2 5.0 0.003 0.019 48.952 49.170 ls_scf_init_scf 1 4.0 0.000 0.002 31.315 31.317 mp_waitall_1 9105 10.9 21.364 30.972 21.364 30.972 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.989 30.088 multiply_cannon_multrec 1332 9.7 13.058 17.362 22.262 27.711 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.536 27.553 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.906 21.648 make_m2s 222 7.7 0.006 0.008 15.295 15.885 make_images 222 8.7 1.572 1.972 15.265 15.857 dbcsr_mm_accdrv_process 4041 10.4 0.263 0.453 8.811 10.400 dbcsr_mm_accdrv_process_sort 4041 11.4 8.402 9.947 8.402 9.947 make_images_data 222 9.7 0.004 0.004 8.820 9.691 hybrid_alltoall_any 227 10.6 0.524 2.495 8.293 9.250 mp_sum_l 807 5.4 5.265 8.418 5.265 8.418 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.249 7.861 mp_irecv_dv 3311 11.0 3.229 7.792 3.229 7.792 calculate_norms 2376 9.8 6.010 6.882 6.010 6.882 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.981 6.523 multiply_cannon_sync_h2d 1332 9.7 4.739 5.757 4.739 5.757 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.045 5.289 arnoldi_extremal 4 6.8 0.000 0.000 4.632 4.658 arnoldi_normal_ev 4 7.8 0.001 0.004 4.632 4.658 build_subspace 16 8.4 0.014 0.021 4.359 4.363 ls_scf_post 1 4.0 0.002 0.011 3.571 3.583 ls_scf_store_result 1 5.0 0.000 0.000 3.262 3.385 dbcsr_matrix_vector_mult 304 9.0 0.005 0.018 3.103 3.341 dbcsr_matrix_vector_mult_local 304 10.0 2.725 3.204 2.727 3.206 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.268 2.822 ls_scf_dm_to_ks 2 5.0 0.001 0.011 2.549 2.658 make_images_pack 222 9.7 2.022 2.396 2.024 2.398 mp_allgather_i34 111 8.7 0.943 2.253 0.943 2.253 dbcsr_sort_data 436 11.2 1.823 2.035 1.823 2.035 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.975 1.978 rebuild_ks_matrix 3 7.3 0.000 0.000 1.962 1.965 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.962 1.965 dbcsr_data_new 4174 10.1 1.621 1.859 1.621 1.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.580000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 2.711806E+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 0.045 0.059 94.248 94.250 qs_energies 1 2.0 0.000 0.001 93.567 93.574 ls_scf 1 3.0 0.004 0.007 92.157 92.162 dbcsr_multiply_generic 111 6.7 0.016 0.017 76.869 77.160 ls_scf_main 1 4.0 0.000 0.002 57.465 57.473 multiply_cannon 111 7.7 0.077 0.372 53.075 57.198 multiply_cannon_loop 111 8.7 0.100 0.109 49.440 53.182 density_matrix_trs4 2 5.0 0.002 0.005 51.540 51.744 mp_waitall_1 7281 11.0 24.132 34.169 24.132 34.169 ls_scf_init_scf 1 4.0 0.001 0.001 31.148 31.150 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.812 29.887 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.412 27.422 multiply_cannon_multrec 888 9.7 12.546 15.380 21.038 24.485 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.413 23.131 make_m2s 222 7.7 0.006 0.007 16.945 18.261 make_images 222 8.7 1.970 2.288 16.907 18.221 make_images_data 222 9.7 0.003 0.004 9.793 10.907 hybrid_alltoall_any 227 10.6 0.617 2.838 9.393 10.711 dbcsr_mm_accdrv_process 3754 10.4 0.246 0.412 8.035 9.230 dbcsr_mm_accdrv_process_sort 3754 11.4 7.665 8.818 7.665 8.818 mp_sum_l 807 5.4 5.282 8.722 5.282 8.722 multiply_cannon_sync_h2d 888 9.7 6.098 7.551 6.098 7.551 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.466 6.914 mp_irecv_dv 2335 11.1 2.451 6.867 2.451 6.867 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.075 6.799 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.544 6.640 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.937 5.156 arnoldi_extremal 4 6.8 0.000 0.000 4.997 5.009 arnoldi_normal_ev 4 7.8 0.001 0.005 4.997 5.009 build_subspace 16 8.4 0.014 0.020 4.694 4.701 calculate_norms 1584 9.8 4.256 4.533 4.256 4.533 mp_allgather_i34 111 8.7 1.437 3.778 1.437 3.778 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.390 3.719 dbcsr_matrix_vector_mult_local 304 10.0 2.993 3.563 2.995 3.565 ls_scf_post 1 4.0 0.000 0.001 3.540 3.546 ls_scf_store_result 1 5.0 0.000 0.000 3.285 3.363 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.760 2.875 make_images_sizes 222 9.7 0.000 0.000 0.853 2.184 mp_alltoall_i44 222 10.7 0.853 2.183 0.853 2.183 make_images_pack 222 9.7 1.813 2.123 1.815 2.126 dbcsr_sort_data 325 11.1 1.870 2.055 1.870 2.055 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.011 2.013 rebuild_ks_matrix 3 7.3 0.000 0.000 1.994 1.996 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.005 1.994 1.996 dbcsr_data_release 9322 10.9 1.294 1.960 1.294 1.960 dbcsr_finalize 304 7.8 0.026 0.032 1.620 1.899 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.250000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2227.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 3.335496E+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 0.032 0.045 96.433 96.434 qs_energies 1 2.0 0.000 0.000 95.836 95.844 ls_scf 1 3.0 0.000 0.001 94.192 94.198 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.067 78.333 ls_scf_main 1 4.0 0.000 0.000 58.427 58.428 multiply_cannon 111 7.7 0.055 0.173 51.444 55.804 density_matrix_trs4 2 5.0 0.002 0.003 52.398 52.508 multiply_cannon_loop 111 8.7 0.114 0.125 46.311 49.258 ls_scf_init_scf 1 4.0 0.000 0.001 32.512 32.515 ls_scf_init_matrix_S 1 5.0 0.004 0.034 31.381 31.440 mp_waitall_1 6369 11.0 22.586 29.212 22.586 29.212 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.836 28.846 multiply_cannon_multrec 1332 9.7 14.152 17.038 21.985 24.598 make_m2s 222 7.7 0.006 0.008 21.077 22.510 make_images 222 8.7 3.125 3.602 21.027 22.462 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.079 16.529 make_images_data 222 9.7 0.004 0.004 11.804 13.469 hybrid_alltoall_any 227 10.6 0.801 3.855 11.173 13.103 dbcsr_mm_accdrv_process 3641 10.4 0.203 0.398 7.484 9.029 dbcsr_mm_accdrv_process_sort 3641 11.4 7.112 8.608 7.112 8.608 mp_sum_l 807 5.4 3.971 7.367 3.971 7.367 multiply_cannon_sync_h2d 1332 9.7 5.514 6.350 5.514 6.350 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.064 6.074 mp_irecv_dv 3229 10.9 2.042 6.026 2.042 6.026 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.054 5.842 arnoldi_extremal 4 6.8 0.000 0.000 5.149 5.162 arnoldi_normal_ev 4 7.8 0.001 0.004 5.149 5.162 build_subspace 16 8.4 0.014 0.021 4.819 4.825 apply_matrix_preconditioner 6 5.3 0.023 0.031 4.608 4.820 mp_allgather_i34 111 8.7 2.246 4.776 2.246 4.776 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.536 4.697 calculate_norms 2376 9.8 4.201 4.545 4.201 4.545 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.539 3.848 dbcsr_matrix_vector_mult_local 304 10.0 3.145 3.638 3.147 3.640 dbcsr_sort_data 658 11.4 3.077 3.470 3.077 3.470 ls_scf_post 1 4.0 0.000 0.001 3.252 3.260 dbcsr_special_finalize 555 9.7 0.006 0.007 2.826 3.138 dbcsr_merge_single_wm 555 10.7 0.539 0.659 2.817 3.130 ls_scf_store_result 1 5.0 0.000 0.000 2.995 3.054 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.907 2.975 dbcsr_data_release 10477 10.7 1.567 2.514 1.567 2.514 dbcsr_finalize 304 7.8 0.049 0.062 1.802 2.066 dbcsr_merge_all 275 8.9 0.318 0.374 1.683 1.944 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.434000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2696.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 4.626989E+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 0.067 98.817 98.818 qs_energies 1 2.0 0.000 0.000 97.911 97.916 ls_scf 1 3.0 0.000 0.000 95.983 95.987 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.767 77.981 ls_scf_main 1 4.0 0.000 0.000 61.631 61.631 multiply_cannon 111 7.7 0.082 0.157 55.237 60.443 density_matrix_trs4 2 5.0 0.002 0.003 54.700 54.801 multiply_cannon_loop 111 8.7 0.069 0.076 50.650 52.145 mp_waitall_1 5436 11.0 26.258 31.950 26.258 31.950 ls_scf_init_scf 1 4.0 0.000 0.000 30.761 30.766 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.578 29.622 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.295 27.304 multiply_cannon_multrec 444 9.7 14.048 16.189 21.064 23.622 make_m2s 222 7.7 0.004 0.005 17.620 20.188 make_images 222 8.7 3.714 4.418 17.558 20.129 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.068 16.239 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.134 15.141 make_images_data 222 9.7 0.003 0.004 9.858 12.372 hybrid_alltoall_any 227 10.6 0.791 3.765 9.668 12.182 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.340 6.727 7.865 multiply_cannon_sync_h2d 444 9.7 6.559 7.638 6.559 7.638 dbcsr_mm_accdrv_process_sort 3003 11.4 6.413 7.519 6.413 7.519 mp_allgather_i34 111 8.7 2.820 7.046 2.820 7.046 arnoldi_extremal 4 6.8 0.000 0.000 5.690 5.701 arnoldi_normal_ev 4 7.8 0.002 0.005 5.690 5.701 mp_sum_l 807 5.4 2.943 5.511 2.943 5.511 build_subspace 16 8.4 0.015 0.020 5.298 5.308 apply_matrix_preconditioner 6 5.3 0.037 0.069 4.677 4.828 dbcsr_matrix_vector_mult 304 9.0 0.007 0.018 4.095 4.283 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.033 4.109 dbcsr_matrix_vector_mult_local 304 10.0 3.621 4.092 3.623 4.094 calculate_norms 792 9.8 3.542 3.740 3.542 3.740 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.648 3.723 mp_irecv_dv 1241 11.2 1.626 3.689 1.626 3.689 ls_scf_post 1 4.0 0.000 0.000 3.591 3.596 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.344 3.450 make_images_sizes 222 9.7 0.000 0.000 1.104 3.423 mp_alltoall_i44 222 10.7 1.104 3.423 1.104 3.423 ls_scf_store_result 1 5.0 0.000 0.000 3.365 3.414 dbcsr_finalize 304 7.8 0.062 0.078 2.211 2.328 dbcsr_merge_all 275 8.9 0.478 0.536 2.058 2.162 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.818000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e11c7d516051bca81e6f2d871996ae10be493433_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 8.726655E+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 0.093 0.117 108.953 108.953 qs_energies 1 2.0 0.000 0.000 107.412 107.424 ls_scf 1 3.0 0.000 0.000 104.358 104.369 dbcsr_multiply_generic 111 6.7 0.023 0.026 78.125 78.281 ls_scf_main 1 4.0 0.000 0.000 65.684 65.685 density_matrix_trs4 2 5.0 0.002 0.003 56.839 56.885 multiply_cannon 111 7.7 0.164 0.228 50.214 52.200 multiply_cannon_loop 111 8.7 0.067 0.069 46.744 47.602 ls_scf_init_scf 1 4.0 0.000 0.000 34.989 34.990 ls_scf_init_matrix_S 1 5.0 0.000 0.001 33.280 33.294 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.906 29.913 mp_waitall_1 4527 11.1 22.551 26.127 22.551 26.127 make_m2s 222 7.7 0.005 0.005 23.923 24.905 make_images 222 8.7 4.578 4.960 23.817 24.796 multiply_cannon_multrec 444 9.7 17.849 18.658 22.442 23.049 hybrid_alltoall_any 227 10.6 1.664 3.627 12.919 15.648 make_images_data 222 9.7 0.003 0.003 13.165 15.592 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.812 11.332 multiply_cannon_sync_h2d 444 9.7 8.865 9.038 8.865 9.038 arnoldi_extremal 4 6.8 0.000 0.000 7.147 7.157 arnoldi_normal_ev 4 7.8 0.005 0.011 7.147 7.157 build_subspace 16 8.4 0.026 0.036 6.607 6.618 apply_matrix_preconditioner 6 5.3 0.102 0.515 5.555 5.799 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.272 5.408 dbcsr_matrix_vector_mult_local 304 10.0 4.870 5.157 4.872 5.160 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.807 4.894 dbcsr_mm_accdrv_process 1814 10.4 0.208 0.324 4.424 4.561 dbcsr_mm_accdrv_process_sort 1814 11.4 4.126 4.256 4.126 4.256 ls_scf_post 1 4.0 0.000 0.000 3.684 3.696 make_images_sizes 222 9.7 0.000 0.000 1.426 3.550 mp_alltoall_i44 222 10.7 1.425 3.549 1.425 3.549 mp_allgather_i34 111 8.7 1.109 3.466 1.109 3.466 ls_scf_store_result 1 5.0 0.000 0.000 3.408 3.415 calculate_norms 792 9.8 3.226 3.269 3.226 3.269 dbcsr_finalize 304 7.8 0.082 0.089 3.093 3.142 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 3.024 3.024 dbcsr_merge_all 275 8.9 0.901 0.923 2.879 2.921 dbcsr_complete_redistribute 5 7.6 1.443 1.486 2.778 2.915 dbcsr_data_release 12724 10.6 2.325 2.860 2.325 2.860 matrix_ls_to_qs 2 6.0 0.000 0.000 2.419 2.568 mp_sum_l 807 5.4 1.659 2.533 1.659 2.533 dbcsr_sort_data 325 11.1 2.444 2.502 2.444 2.502 dbcsr_new_transposed 4 7.5 0.317 0.398 2.440 2.450 dbcsr_frobenius_norm 74 6.6 2.059 2.138 2.195 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.141 2.210 dbcsr_add_anytype 103 7.2 0.860 0.892 2.141 2.210 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.184 2.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.953000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6944.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e11c7d516051bca81e6f2d871996ae10be493433 Summary: empty Status: OK