=== 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: d252d28fedc17ba033b752eb2cc03dab9d1c5f3c ################# 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 6.1.0, 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 (12.01.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/01 job id: 44273828 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/02 job id: 44273835 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/03 job id: 44273842 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/04 job id: 44273848 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/05 job id: 44273853 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/06 job id: 44273856 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/07 job id: 44273859 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/08 job id: 44273864 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/09 job id: 44273868 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/10 job id: 44273871 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/11 job id: 44273874 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/12 job id: 44273878 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/13 job id: 44273881 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/14 job id: 44273884 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/15 job id: 44273888 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/16 job id: 44273891 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/17 job id: 44273894 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/18 job id: 44273897 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/19 job id: 44273901 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/20 job id: 44273903 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/21 job id: 44273912 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/22 job id: 44273914 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/23 job id: 44273916 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/24 job id: 44273921 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/25 job id: 44273924 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/26 job id: 44273931 --- 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 0.023 0.034 135.820 135.822 farming_run 1 2.0 135.355 135.359 135.792 135.796 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.461096E+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 0.011 0.027 115.602 115.603 qs_energies 1 2.0 0.000 0.000 115.408 115.409 mp2_main 1 3.0 0.000 0.000 113.524 113.526 mp2_gpw_main 1 4.0 0.020 0.026 112.703 112.706 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.688 94.114 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.535 55.962 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 41.866 47.231 get_2c_integrals 1 6.0 0.000 0.001 37.400 37.981 integrate_v_rspace 273 8.0 0.437 0.449 25.204 30.314 pw_transfer 6555 10.6 0.371 0.380 27.465 28.154 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.151 26.833 grid_integrate_task_list 273 9.0 21.001 26.610 21.001 26.610 fft_wrap_pw1pw2_100 2178 12.4 1.163 1.291 23.670 24.354 compute_2c_integrals 1 7.0 0.002 0.003 19.334 19.334 rpa_ri_compute_en 1 5.0 0.000 0.001 18.908 19.199 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.878 19.068 mp2_eri_2c_integrate_gpw 1 9.0 2.382 2.423 18.875 19.067 cp_fm_cholesky_decompose 12 8.2 17.996 18.565 17.996 18.565 cholesky_decomp 1 7.0 0.000 0.000 16.918 17.486 fft3d_s 5443 13.4 16.196 16.910 16.218 16.932 ao_to_mo_and_store_B_mult_1 272 7.0 10.846 15.568 10.846 15.568 calculate_wavefunction 272 8.0 5.418 5.592 12.573 13.152 rpa_num_int 1 6.0 0.000 0.001 10.500 10.510 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.482 10.483 calc_mat_Q 8 8.0 0.000 0.000 9.357 9.439 contract_S_to_Q 8 9.0 0.000 0.000 8.777 8.859 calc_potential_gpw 544 9.5 0.005 0.006 8.253 8.578 parallel_gemm_fm 14 9.1 0.000 0.000 8.363 8.424 parallel_gemm_fm_cosma 14 10.1 8.363 8.424 8.363 8.424 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.198 8.416 potential_pw2rs 545 10.0 0.107 0.109 7.700 8.372 create_integ_mat 1 6.0 0.014 0.026 7.888 7.897 collocate_single_gaussian 272 10.0 0.039 0.042 7.464 7.702 array2fm 1 7.0 0.000 0.000 6.791 7.322 pw_scatter_s 2720 13.7 4.453 4.811 4.453 4.811 pw_gather_s 2722 13.2 3.926 4.276 3.926 4.276 array2fm_buffer_send 1 8.0 2.931 3.171 2.931 3.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.703360, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 0.027 0.038 397.935 397.938 farming_run 1 2.0 397.202 397.208 397.899 397.902 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.224229E+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 25838164. 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 0.046 209.949 209.950 qs_energies 1 2.0 0.002 0.011 209.676 209.722 scf_env_do_scf 1 3.0 0.000 0.000 106.610 106.611 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.725 105.736 rebuild_ks_matrix 4 6.0 0.000 0.000 105.724 105.734 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.066 105.724 105.734 hfx_ks_matrix 4 8.0 0.001 0.001 105.336 105.340 integrate_four_center 4 9.0 0.145 0.457 105.335 105.339 mp2_main 1 3.0 0.004 0.024 102.779 102.826 mp2_gpw_main 1 4.0 0.055 0.167 101.905 101.940 integrate_four_center_main 4 10.0 0.125 0.571 96.821 99.921 integrate_four_center_bin 264 11.0 96.695 99.351 96.695 99.351 init_scf_loop 1 4.0 0.000 0.000 92.498 92.499 mp2_ri_gpw_compute_in 1 5.0 0.086 0.150 74.904 75.966 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.030 54.463 55.526 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.164 42.128 47.274 integrate_v_rspace 95 8.0 0.398 0.569 28.499 33.482 pw_transfer 2240 10.6 0.145 0.164 29.915 30.298 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.940 29.322 grid_integrate_task_list 95 9.0 23.783 28.980 23.783 28.980 mp2_ri_gpw_compute_en 1 5.0 0.081 0.226 26.735 28.498 fft_wrap_pw1pw2_100 730 12.4 1.264 1.470 26.659 27.011 ao_to_mo_and_store_B_mult_1 91 7.0 10.646 26.336 10.646 26.336 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.855 1.910 24.919 24.930 get_2c_integrals 1 6.0 0.012 0.056 20.313 20.373 compute_2c_integrals 1 7.0 0.014 0.051 19.283 19.307 compute_2c_integrals_loop_lm 1 8.0 0.006 0.018 18.843 19.145 mp2_eri_2c_integrate_gpw 1 9.0 1.744 1.881 18.837 19.143 fft3d_s 1823 13.4 18.421 18.737 18.434 18.751 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.111 14.111 calculate_wavefunction 91 8.0 2.024 2.053 9.747 10.010 potential_pw2rs 186 10.0 0.034 0.036 8.607 9.203 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.575 8.734 9.099 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.517 7.930 8.589 local_gemm 172 8.0 8.178 8.536 8.178 8.536 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.222 8.532 collocate_single_gaussian 91 10.0 0.019 0.064 7.872 8.115 calc_potential_gpw 182 9.5 0.002 0.002 7.925 8.097 mp_sendrecv_dm3 2068 8.0 5.967 6.595 5.967 6.595 mp2_ri_gpw_compute_en_ener 172 7.0 6.353 6.428 6.353 6.428 mp_sync 38 10.4 3.154 5.550 3.154 5.550 pw_gather_s 912 13.2 4.908 5.362 4.908 5.362 pw_scatter_s 910 13.7 3.953 4.231 3.953 4.231 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.890648, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.231168E+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 578368. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 52.816 52.817 qs_mol_dyn_low 1 2.0 0.003 0.003 52.565 52.574 qs_forces 11 3.9 0.002 0.002 52.506 52.507 qs_energies 11 4.9 0.001 0.001 51.029 51.046 scf_env_do_scf 11 5.9 0.001 0.002 45.207 45.207 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.124 43.124 dbcsr_multiply_generic 2286 12.5 0.094 0.098 33.957 34.464 qs_scf_new_mos 108 7.5 0.000 0.001 32.968 33.248 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.968 33.247 ot_scf_mini 108 9.5 0.002 0.002 31.259 31.481 multiply_cannon 2286 13.5 0.187 0.196 26.013 27.871 multiply_cannon_loop 2286 14.5 1.500 1.568 25.307 27.138 velocity_verlet 10 3.0 0.001 0.002 25.968 25.969 ot_mini 108 10.5 0.001 0.001 19.887 20.145 qs_ot_get_derivative 108 11.5 0.001 0.001 16.869 17.070 mp_waitall_1 245248 16.5 8.763 15.530 8.763 15.530 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 6.169 13.428 multiply_cannon_multrec 54864 15.5 4.157 6.438 7.437 10.818 rebuild_ks_matrix 119 8.3 0.000 0.000 7.888 8.025 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.887 8.025 mp_sum_l 7207 12.9 5.967 7.888 5.967 7.888 multiply_cannon_sync_h2d 54864 15.5 5.785 7.799 5.785 7.799 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.965 7.089 qs_ot_get_p 119 10.4 0.001 0.001 6.700 7.033 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.664 6.103 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.806 5.915 init_scf_run 11 5.9 0.000 0.001 4.614 4.614 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.614 4.614 sum_up_and_integrate 119 10.3 0.012 0.015 4.504 4.510 integrate_v_rspace 119 11.3 0.002 0.002 4.491 4.499 dbcsr_mm_accdrv_process 76910 16.1 1.197 1.859 3.202 4.475 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.206 4.340 calculate_rho_elec 119 8.7 0.011 0.017 4.206 4.339 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.827 3.905 multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.955 3.810 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.904 3.115 apply_single 119 13.6 0.000 0.000 2.903 3.115 calculate_dm_sparse 119 9.5 0.000 0.000 2.934 3.098 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.882 2.883 rs_pw_transfer 974 11.9 0.011 0.013 2.718 2.811 ot_diis_step 108 11.5 0.006 0.006 2.703 2.704 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.655 2.655 cp_fm_redistribute_end 50 14.0 2.415 2.632 2.420 2.633 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.486 2.582 cp_fm_diag_elpa_base 50 14.0 0.211 2.544 0.212 2.557 jit_kernel_multiply 13 15.8 1.941 2.528 1.941 2.528 calculate_first_density_matrix 1 7.0 0.000 0.001 2.440 2.450 density_rs2pw 119 9.7 0.004 0.005 2.237 2.348 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.250 2.252 acc_transpose_blocks 54864 15.5 0.235 0.259 1.762 2.170 grid_integrate_task_list 119 12.3 2.022 2.115 2.022 2.115 wfi_extrapolate 11 7.9 0.001 0.001 2.103 2.103 init_scf_loop 11 6.9 0.000 0.000 2.065 2.065 mp_sum_d 4125 12.0 1.374 2.002 1.374 2.002 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.943 1.998 potential_pw2rs 119 12.3 0.004 0.004 1.874 1.884 pw_transfer 1439 11.6 0.053 0.059 1.803 1.876 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.726 1.803 make_m2s 4572 13.5 0.054 0.057 1.664 1.704 make_images 4572 14.5 0.132 0.142 1.581 1.619 fft3d_ps 1201 14.6 0.369 0.472 1.496 1.561 mp_alltoall_d11v 2130 13.8 1.258 1.428 1.258 1.428 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.390 1.419 fft_wrap_pw1pw2_140 487 13.2 0.082 0.095 1.318 1.398 grid_collocate_task_list 119 9.7 1.291 1.348 1.291 1.348 mp_waitany 12084 13.8 1.170 1.275 1.170 1.275 dbcsr_dot_sd 1205 11.9 0.051 0.060 0.788 1.172 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.817000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=1.212879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 487.428096E+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 1559345. 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 0.040 0.058 38.324 38.326 qs_mol_dyn_low 1 2.0 0.003 0.003 38.050 38.058 qs_forces 11 3.9 0.002 0.002 37.991 37.994 qs_energies 11 4.9 0.002 0.005 36.308 36.314 scf_env_do_scf 11 5.9 0.001 0.001 31.299 31.300 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.862 28.862 dbcsr_multiply_generic 2286 12.5 0.099 0.103 21.026 21.387 qs_scf_new_mos 108 7.5 0.001 0.001 19.677 19.924 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.677 19.924 ot_scf_mini 108 9.5 0.002 0.003 18.797 18.975 velocity_verlet 10 3.0 0.001 0.002 18.095 18.096 multiply_cannon 2286 13.5 0.208 0.218 16.168 17.765 multiply_cannon_loop 2286 14.5 0.899 0.972 15.099 16.454 ot_mini 108 10.5 0.001 0.001 11.621 11.857 mp_waitall_1 200699 16.5 5.555 10.742 5.555 10.742 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.095 9.472 qs_ot_get_derivative 108 11.5 0.001 0.001 9.174 9.354 multiply_cannon_multrec 27432 15.5 1.978 4.582 5.847 8.833 rebuild_ks_matrix 119 8.3 0.000 0.000 7.182 7.325 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.181 7.324 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.342 6.472 dbcsr_mm_accdrv_process 47894 16.0 2.967 4.940 3.798 5.612 qs_ot_get_p 119 10.4 0.001 0.001 4.329 4.561 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.537 4.388 sum_up_and_integrate 119 10.3 0.024 0.026 4.178 4.183 integrate_v_rspace 119 11.3 0.002 0.002 4.154 4.161 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.039 4.110 apply_single 119 13.6 0.000 0.000 3.039 4.110 mp_sum_l 7207 12.9 2.011 3.958 2.011 3.958 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.799 3.838 calculate_rho_elec 119 8.7 0.021 0.024 3.798 3.838 init_scf_run 11 5.9 0.000 0.001 3.794 3.795 scf_env_initial_rho_setup 11 6.9 0.001 0.006 3.794 3.795 rs_pw_transfer 974 11.9 0.010 0.011 2.565 3.075 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.930 2.948 multiply_cannon_sync_h2d 27432 15.5 2.185 2.843 2.185 2.843 density_rs2pw 119 9.7 0.004 0.004 2.128 2.661 make_m2s 4572 13.5 0.052 0.054 2.407 2.629 make_images 4572 14.5 0.199 0.236 2.319 2.537 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.502 2.502 init_scf_loop 11 6.9 0.000 0.001 2.418 2.418 ot_diis_step 108 11.5 0.011 0.011 2.398 2.399 calculate_first_density_matrix 1 7.0 0.000 0.001 2.297 2.300 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.105 2.200 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.182 2.182 cp_fm_redistribute_end 50 14.0 1.806 2.158 1.810 2.159 jit_kernel_multiply 11 16.2 0.779 2.099 0.779 2.099 cp_fm_diag_elpa_base 50 14.0 0.334 2.042 0.347 2.099 calculate_dm_sparse 119 9.5 0.000 0.000 2.015 2.088 pw_transfer 1439 11.6 0.065 0.071 1.978 2.011 potential_pw2rs 119 12.3 0.006 0.006 1.918 1.931 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.886 1.922 grid_integrate_task_list 119 12.3 1.828 1.909 1.828 1.909 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.855 1.857 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.665 1.707 fft3d_ps 1201 14.6 0.512 0.566 1.586 1.616 prepare_preconditioner 11 7.9 0.000 0.000 1.526 1.552 make_preconditioner 11 8.9 0.000 0.000 1.526 1.552 fft_wrap_pw1pw2_140 487 13.2 0.079 0.085 1.484 1.520 make_images_data 4572 15.5 0.045 0.051 1.115 1.507 acc_transpose_blocks 27432 15.5 0.110 0.114 1.198 1.493 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.427 1.482 wfi_extrapolate 11 7.9 0.001 0.001 1.445 1.446 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.970 1.427 grid_collocate_task_list 119 9.7 1.228 1.365 1.228 1.365 mp_allgather_i34 2286 14.5 0.513 1.261 0.513 1.261 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.249 mp_alltoall_d11v 2130 13.8 1.157 1.242 1.157 1.242 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.133 1.181 mp_waitany 5720 13.7 0.515 1.059 0.515 1.059 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.147 0.535 1.044 mp_sum_d 4125 12.0 0.575 1.018 0.575 1.018 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.938 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.898 0.911 acc_transpose_blocks_kernels 27432 16.5 0.183 0.273 0.659 0.867 mp_alltoall_z22v 1201 16.6 0.682 0.781 0.682 0.781 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.611 0.726 0.774 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.326000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.909091, yerr=0.995859 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 524.025856E+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 0.011 0.027 32.119 32.120 qs_mol_dyn_low 1 2.0 0.003 0.003 31.911 31.919 qs_forces 11 3.9 0.002 0.002 31.849 31.850 qs_energies 11 4.9 0.001 0.001 30.261 30.263 scf_env_do_scf 11 5.9 0.000 0.001 25.652 25.652 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.094 23.094 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.270 16.341 velocity_verlet 10 3.0 0.001 0.002 15.386 15.387 qs_scf_new_mos 108 7.5 0.001 0.001 14.775 14.804 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.775 14.803 ot_scf_mini 108 9.5 0.002 0.002 14.056 14.073 multiply_cannon 2286 13.5 0.196 0.202 12.992 13.769 multiply_cannon_loop 2286 14.5 0.636 0.668 12.195 12.963 ot_mini 108 10.5 0.001 0.001 8.714 8.733 qs_ot_get_derivative 108 11.5 0.001 0.001 7.215 7.235 multiply_cannon_multrec 18288 15.5 1.937 2.819 6.738 7.021 rebuild_ks_matrix 119 8.3 0.000 0.000 6.482 6.503 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.482 6.502 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.734 5.751 dbcsr_mm_accdrv_process 38222 16.0 4.082 5.432 4.716 5.488 sum_up_and_integrate 119 10.3 0.029 0.030 4.042 4.048 integrate_v_rspace 119 11.3 0.002 0.003 4.013 4.022 mp_waitall_1 158411 16.6 2.598 3.822 2.598 3.822 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.487 3.494 calculate_rho_elec 119 8.7 0.030 0.031 3.486 3.494 init_scf_run 11 5.9 0.000 0.001 3.421 3.421 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.421 3.421 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.713 3.351 qs_ot_get_p 119 10.4 0.001 0.001 3.181 3.198 rs_pw_transfer 974 11.9 0.009 0.010 2.339 2.602 init_scf_loop 11 6.9 0.000 0.000 2.539 2.539 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.459 2.475 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.052 2.381 apply_single 119 13.6 0.000 0.000 2.052 2.381 density_rs2pw 119 9.7 0.004 0.004 2.011 2.278 calculate_first_density_matrix 1 7.0 0.000 0.000 2.207 2.208 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.132 2.136 pw_transfer 1439 11.6 0.065 0.070 1.986 1.996 make_m2s 4572 13.5 0.044 0.045 1.778 1.934 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.893 1.904 grid_integrate_task_list 119 12.3 1.802 1.903 1.802 1.903 jit_kernel_multiply 10 16.0 0.584 1.868 0.584 1.868 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.866 1.867 make_images 4572 14.5 0.189 0.199 1.693 1.847 calculate_dm_sparse 119 9.5 0.000 0.000 1.803 1.815 potential_pw2rs 119 12.3 0.007 0.008 1.800 1.805 prepare_preconditioner 11 7.9 0.000 0.000 1.743 1.746 make_preconditioner 11 8.9 0.000 0.000 1.743 1.746 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.597 1.681 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.669 1.670 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.631 1.632 cp_fm_redistribute_end 50 14.0 1.217 1.611 1.218 1.611 fft3d_ps 1201 14.6 0.523 0.539 1.572 1.585 cp_fm_diag_elpa_base 50 14.0 0.377 1.537 0.391 1.576 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.555 1.564 multiply_cannon_sync_h2d 18288 15.5 1.393 1.549 1.393 1.549 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.507 1.513 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.495 1.509 ot_diis_step 108 11.5 0.011 0.011 1.477 1.477 mp_sum_l 7207 12.9 1.111 1.440 1.111 1.440 grid_collocate_task_list 119 9.7 1.215 1.379 1.215 1.379 acc_transpose_blocks 18288 15.5 0.077 0.078 1.235 1.257 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.177 1.182 wfi_extrapolate 11 7.9 0.001 0.001 1.168 1.168 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.963 0.963 make_images_data 4572 15.5 0.045 0.048 0.782 0.957 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.873 0.896 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.669 0.860 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.819 0.822 mp_waitany 9880 13.7 0.521 0.818 0.521 0.818 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 0.789 0.803 rs_pw_transfer_RS2PW_140 130 11.5 0.144 0.147 0.525 0.789 mp_alltoall_d11v 2130 13.8 0.676 0.768 0.676 0.768 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.656 0.750 mp_alltoall_z22v 1201 16.6 0.650 0.744 0.650 0.744 cp_fm_cholesky_invert 11 10.9 0.728 0.732 0.728 0.732 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.120000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.818182, yerr=2.479669 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 556.630016E+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 0.015 0.032 36.231 36.231 qs_mol_dyn_low 1 2.0 0.003 0.005 35.652 35.727 qs_forces 11 3.9 0.011 0.013 35.592 35.593 qs_energies 11 4.9 0.002 0.004 33.840 33.846 scf_env_do_scf 11 5.9 0.001 0.002 28.354 28.356 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.901 24.902 dbcsr_multiply_generic 2286 12.5 0.100 0.105 18.581 18.750 velocity_verlet 10 3.0 0.001 0.001 17.941 17.943 qs_scf_new_mos 108 7.5 0.001 0.001 16.309 16.363 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.308 16.363 multiply_cannon 2286 13.5 0.227 0.266 15.075 15.916 ot_scf_mini 108 9.5 0.002 0.003 15.374 15.425 multiply_cannon_loop 2286 14.5 0.937 0.967 14.129 14.851 ot_mini 108 10.5 0.001 0.001 9.502 9.568 multiply_cannon_multrec 27432 15.5 2.385 3.244 8.937 9.412 qs_ot_get_derivative 108 11.5 0.001 0.001 7.690 7.741 dbcsr_mm_accdrv_process 47916 15.9 5.165 7.252 6.459 7.715 rebuild_ks_matrix 119 8.3 0.000 0.000 6.685 6.740 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.685 6.739 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.936 5.986 init_scf_run 11 5.9 0.000 0.001 4.014 4.014 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.013 4.014 sum_up_and_integrate 119 10.3 0.035 0.038 3.882 3.891 integrate_v_rspace 119 11.3 0.002 0.002 3.847 3.856 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.613 3.647 calculate_rho_elec 119 8.7 0.040 0.046 3.613 3.646 init_scf_loop 11 6.9 0.001 0.003 3.433 3.433 qs_ot_get_p 119 10.4 0.001 0.001 3.252 3.327 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.861 3.182 calculate_first_density_matrix 1 7.0 0.000 0.001 2.635 2.636 mp_waitall_1 137007 16.6 2.075 2.616 2.075 2.616 prepare_preconditioner 11 7.9 0.000 0.000 2.566 2.574 make_preconditioner 11 8.9 0.000 0.001 2.566 2.574 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.172 2.496 rs_pw_transfer 974 11.9 0.009 0.009 2.112 2.314 make_m2s 4572 13.5 0.054 0.056 2.183 2.296 density_rs2pw 119 9.7 0.004 0.004 2.022 2.219 calculate_dm_sparse 119 9.5 0.000 0.000 2.135 2.200 make_images 4572 14.5 0.269 0.330 2.076 2.187 pw_transfer 1439 11.6 0.066 0.071 2.146 2.186 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.956 2.148 apply_single 119 13.6 0.000 0.000 1.956 2.148 jit_kernel_multiply 10 15.8 1.234 2.139 1.234 2.139 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.053 2.098 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.050 2.052 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.987 1.995 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.899 1.927 grid_integrate_task_list 119 12.3 1.833 1.915 1.833 1.915 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.844 1.862 ot_diis_step 108 11.5 0.012 0.012 1.772 1.772 fft3d_ps 1201 14.6 0.559 0.610 1.727 1.767 fft_wrap_pw1pw2_140 487 13.2 0.088 0.095 1.692 1.742 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 1.012 1.694 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.678 1.678 potential_pw2rs 119 12.3 0.008 0.009 1.630 1.633 acc_transpose_blocks 27432 15.5 0.114 0.116 1.531 1.559 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.443 1.444 cp_fm_redistribute_end 50 14.0 0.956 1.420 0.957 1.420 cp_fm_diag_elpa_base 50 14.0 0.442 1.351 0.461 1.391 grid_collocate_task_list 119 9.7 1.220 1.329 1.220 1.329 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.319 1.329 wfi_extrapolate 11 7.9 0.001 0.001 1.327 1.327 mp_sum_l 7207 12.9 0.917 1.277 0.917 1.277 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.219 1.220 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.102 1.120 cp_fm_upper_to_full 72 13.5 0.803 1.111 0.803 1.111 dbcsr_complete_redistribute 329 12.2 0.136 0.173 0.805 1.080 multiply_cannon_sync_h2d 27432 15.5 0.999 1.068 0.999 1.068 make_images_data 4572 15.5 0.045 0.049 0.857 0.981 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.898 0.918 mp_alltoall_d11v 2130 13.8 0.735 0.908 0.735 0.908 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.742 0.904 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.604 0.873 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.791 0.870 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.839 0.846 mp_alltoall_z22v 1201 16.6 0.751 0.793 0.751 0.793 cp_fm_cholesky_invert 11 10.9 0.770 0.773 0.770 0.773 mp_waitany 7280 13.7 0.549 0.760 0.549 0.760 rs_pw_transfer_RS2PW_140 130 11.5 0.107 0.112 0.553 0.748 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.231000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.272727, yerr=3.359949 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 601.501696E+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 0.012 0.038 28.509 28.516 qs_mol_dyn_low 1 2.0 0.003 0.003 28.343 28.351 qs_forces 11 3.9 0.001 0.002 28.264 28.265 qs_energies 11 4.9 0.001 0.001 26.548 26.550 scf_env_do_scf 11 5.9 0.000 0.001 21.833 21.833 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.273 19.274 velocity_verlet 10 3.0 0.002 0.002 14.596 14.600 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.351 12.420 qs_scf_new_mos 108 7.5 0.001 0.001 11.139 11.169 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.139 11.169 ot_scf_mini 108 9.5 0.002 0.002 10.461 10.491 multiply_cannon 2286 13.5 0.229 0.235 9.812 10.208 multiply_cannon_loop 2286 14.5 0.330 0.344 8.898 9.080 multiply_cannon_multrec 9144 15.5 1.664 1.955 5.850 6.162 rebuild_ks_matrix 119 8.3 0.000 0.000 6.079 6.100 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.078 6.100 ot_mini 108 10.5 0.001 0.001 5.917 5.952 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.424 5.443 qs_ot_get_derivative 108 11.5 0.001 0.001 4.623 4.653 dbcsr_mm_accdrv_process 12550 15.8 3.121 3.906 4.085 4.173 sum_up_and_integrate 119 10.3 0.038 0.040 3.733 3.738 integrate_v_rspace 119 11.3 0.002 0.003 3.695 3.701 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.601 3.607 calculate_rho_elec 119 8.7 0.060 0.061 3.600 3.606 init_scf_run 11 5.9 0.000 0.001 3.291 3.291 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.290 3.290 qs_ot_get_p 119 10.4 0.001 0.001 2.759 2.797 init_scf_loop 11 6.9 0.000 0.000 2.539 2.541 pw_transfer 1439 11.6 0.066 0.069 2.193 2.202 mp_waitall_1 115863 16.7 1.679 2.190 1.679 2.190 calculate_first_density_matrix 1 7.0 0.000 0.000 2.123 2.123 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.099 2.112 density_rs2pw 119 9.7 0.004 0.004 1.926 2.064 grid_integrate_task_list 119 12.3 1.846 1.925 1.846 1.925 make_m2s 4572 13.5 0.034 0.036 1.755 1.905 rs_pw_transfer 974 11.9 0.008 0.008 1.714 1.857 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.852 1.854 make_images 4572 14.5 0.266 0.303 1.666 1.814 prepare_preconditioner 11 7.9 0.000 0.000 1.778 1.786 make_preconditioner 11 8.9 0.000 0.000 1.778 1.786 fft3d_ps 1201 14.6 0.565 0.577 1.759 1.770 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.741 1.753 calculate_dm_sparse 119 9.5 0.000 0.000 1.700 1.719 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.661 1.689 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.656 1.657 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.605 1.607 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.520 1.553 potential_pw2rs 119 12.3 0.010 0.010 1.464 1.468 jit_kernel_multiply 8 15.8 0.926 1.413 0.926 1.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.405 1.413 grid_collocate_task_list 119 9.7 1.274 1.396 1.274 1.396 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.370 1.371 cp_fm_redistribute_end 50 14.0 0.681 1.343 0.681 1.344 cp_fm_diag_elpa_base 50 14.0 0.617 1.274 0.661 1.330 ot_diis_step 108 11.5 0.012 0.013 1.282 1.283 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.217 1.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.168 1.211 apply_single 119 13.6 0.000 0.000 1.168 1.211 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.133 1.148 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.115 1.121 wfi_extrapolate 11 7.9 0.001 0.001 1.117 1.117 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.789 1.020 make_images_data 4572 15.5 0.039 0.042 0.820 0.994 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.918 cp_fm_cholesky_invert 11 10.9 0.913 0.917 0.913 0.917 acc_transpose_blocks 9144 15.5 0.039 0.040 0.894 0.907 mp_alltoall_d11v 2130 13.8 0.773 0.902 0.773 0.902 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.453 0.790 multiply_cannon_sync_h2d 9144 15.5 0.715 0.789 0.715 0.789 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.778 0.779 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.716 0.725 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.673 0.719 mp_alltoall_z22v 1201 16.6 0.642 0.698 0.642 0.698 mp_allgather_i34 2286 14.5 0.249 0.668 0.249 0.668 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.650 0.656 yz_to_x 606 15.1 0.265 0.276 0.599 0.616 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.384 0.606 dbcsr_complete_redistribute 329 12.2 0.185 0.207 0.577 0.605 x_to_yz 595 16.2 0.275 0.288 0.583 0.589 mp_waitany 5200 13.7 0.447 0.578 0.447 0.578 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.516000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.909091, yerr=5.089285 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 756.908032E+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 0.014 0.034 41.491 41.492 qs_mol_dyn_low 1 2.0 0.003 0.003 41.294 41.301 qs_forces 11 3.9 0.002 0.002 41.234 41.235 qs_energies 11 4.9 0.001 0.001 39.207 39.211 scf_env_do_scf 11 5.9 0.001 0.001 33.509 33.510 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.756 25.758 velocity_verlet 10 3.0 0.002 0.002 23.329 23.334 dbcsr_multiply_generic 2286 12.5 0.100 0.100 17.432 17.514 qs_scf_new_mos 108 7.5 0.001 0.001 15.974 16.071 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.974 16.070 ot_scf_mini 108 9.5 0.002 0.002 14.902 15.002 multiply_cannon 2286 13.5 0.298 0.309 13.561 14.414 multiply_cannon_loop 2286 14.5 0.343 0.349 12.295 13.139 ot_mini 108 10.5 0.001 0.001 8.938 9.056 multiply_cannon_multrec 9144 15.5 3.372 5.026 8.539 8.780 init_scf_loop 11 6.9 0.000 0.000 7.723 7.726 rebuild_ks_matrix 119 8.3 0.000 0.000 7.344 7.487 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.343 7.487 qs_ot_get_derivative 108 11.5 0.001 0.001 6.946 7.046 prepare_preconditioner 11 7.9 0.000 0.000 6.748 6.761 make_preconditioner 11 8.9 0.000 0.000 6.747 6.761 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.610 6.740 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.360 6.640 dbcsr_mm_accdrv_process 12550 15.8 4.160 5.858 5.044 6.389 cp_fm_upper_to_full 72 14.2 3.153 4.483 3.153 4.483 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.247 4.253 calculate_rho_elec 119 8.7 0.118 0.121 4.247 4.253 sum_up_and_integrate 119 10.3 0.065 0.067 4.031 4.047 integrate_v_rspace 119 11.3 0.004 0.013 3.966 3.980 init_scf_run 11 5.9 0.000 0.001 3.676 3.676 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.675 3.676 qs_ot_get_p 119 10.4 0.001 0.001 3.235 3.378 mp_waitall_1 94719 16.7 2.351 3.294 2.351 3.294 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.450 2.869 pw_transfer 1439 11.6 0.068 0.069 2.765 2.771 dbcsr_complete_redistribute 329 12.2 0.286 0.290 1.931 2.722 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.666 2.672 make_m2s 4572 13.5 0.038 0.039 2.262 2.441 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.616 2.393 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.141 2.384 apply_single 119 13.6 0.000 0.000 2.141 2.384 make_images 4572 14.5 0.350 0.381 2.141 2.320 fft3d_ps 1201 14.6 0.594 0.604 2.290 2.295 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.246 2.253 mp_alltoall_i22 627 13.8 1.426 2.231 1.426 2.231 calculate_first_density_matrix 1 7.0 0.000 0.000 2.209 2.211 density_rs2pw 119 9.7 0.004 0.004 2.192 2.206 calculate_dm_sparse 119 9.5 0.000 0.000 2.151 2.174 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.320 2.168 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.383 2.155 grid_integrate_task_list 119 12.3 2.051 2.070 2.051 2.070 ot_diis_step 108 11.5 0.014 0.014 1.965 1.965 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.958 1.961 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.904 1.904 mp_sum_l 7207 12.9 1.070 1.786 1.070 1.786 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.755 1.755 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.700 1.749 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.687 1.688 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.590 1.613 grid_collocate_task_list 119 9.7 1.485 1.508 1.485 1.508 rs_pw_transfer 974 11.9 0.009 0.010 1.451 1.472 cp_fm_cholesky_invert 11 10.9 1.445 1.448 1.445 1.448 potential_pw2rs 119 12.3 0.014 0.014 1.431 1.434 jit_kernel_multiply 8 15.6 0.857 1.418 0.857 1.418 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.394 1.394 wfi_extrapolate 11 7.9 0.001 0.001 1.393 1.393 cp_fm_diag_elpa_base 50 14.0 1.251 1.301 1.392 1.392 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.116 1.365 make_images_data 4572 15.5 0.043 0.046 1.058 1.289 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.225 1.234 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.147 1.166 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.094 1.109 mp_alltoall_d11v 2130 13.8 1.050 1.073 1.050 1.073 multiply_cannon_sync_h2d 9144 15.5 1.040 1.044 1.040 1.044 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.026 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.947 0.960 qs_create_task_list 11 7.9 0.000 0.000 0.938 0.952 generate_qs_task_list 11 8.9 0.371 0.391 0.938 0.952 yz_to_x 606 15.1 0.464 0.476 0.910 0.918 acc_transpose_blocks 9144 15.5 0.038 0.038 0.900 0.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.492000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=712.181818, yerr=14.089443 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.657600E+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 1379060. 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 0.010 0.044 83.063 83.063 qs_mol_dyn_low 1 2.0 0.003 0.003 82.782 82.791 qs_forces 11 3.9 0.002 0.002 82.700 82.701 qs_energies 11 4.9 0.001 0.002 79.878 79.891 scf_env_do_scf 11 5.9 0.001 0.005 71.196 71.198 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.699 65.700 dbcsr_multiply_generic 2055 12.4 0.106 0.112 52.274 52.588 qs_scf_new_mos 99 7.5 0.000 0.001 48.541 48.680 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.541 48.679 ot_scf_mini 99 9.5 0.002 0.002 46.064 46.174 multiply_cannon 2055 13.4 0.180 0.187 42.676 43.497 multiply_cannon_loop 2055 14.4 1.555 1.591 41.759 42.614 velocity_verlet 10 3.0 0.001 0.002 41.870 41.871 ot_mini 99 10.5 0.001 0.001 27.764 27.869 qs_ot_get_derivative 99 11.5 0.001 0.001 20.933 21.054 multiply_cannon_multrec 49320 15.4 12.082 12.891 17.121 17.757 rebuild_ks_matrix 110 8.3 0.000 0.000 14.417 14.550 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.416 14.550 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.649 12.774 mp_waitall_1 220248 16.4 11.581 12.711 11.581 12.711 multiply_cannon_sync_h2d 49320 15.4 9.916 10.540 9.916 10.540 qs_ot_get_p 110 10.4 0.001 0.001 9.685 9.795 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 7.176 8.442 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.175 7.675 apply_single 110 13.6 0.000 0.001 7.175 7.675 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.988 7.527 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.929 6.982 sum_up_and_integrate 110 10.3 0.036 0.043 6.962 6.977 integrate_v_rspace 110 11.3 0.002 0.003 6.925 6.948 init_scf_run 11 5.9 0.000 0.001 6.683 6.683 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.683 6.683 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.462 6.596 calculate_rho_elec 110 8.6 0.021 0.026 6.461 6.596 ot_diis_step 99 11.5 0.005 0.006 6.545 6.545 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.436 6.474 mp_sum_l 6514 12.8 5.426 6.239 5.426 6.239 init_scf_loop 11 6.9 0.000 0.000 5.469 5.470 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.400 5.400 dbcsr_mm_accdrv_process 87628 16.1 2.103 2.196 4.918 5.217 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.927 4.928 cp_fm_redistribute_end 48 14.0 4.300 4.901 4.304 4.902 cp_fm_diag_elpa_base 48 14.0 0.592 4.754 0.596 4.783 rs_pw_transfer 902 11.9 0.011 0.013 3.543 4.178 wfi_extrapolate 11 7.9 0.001 0.001 3.986 3.986 density_rs2pw 110 9.6 0.004 0.005 3.313 3.958 calculate_dm_sparse 110 9.5 0.000 0.001 3.845 3.956 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.720 3.951 make_m2s 4110 13.4 0.061 0.067 3.728 3.831 make_images 4110 14.4 0.177 0.190 3.632 3.738 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.530 3.533 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.383 3.431 grid_integrate_task_list 110 12.3 3.238 3.391 3.238 3.391 prepare_preconditioner 11 7.9 0.000 0.000 3.330 3.352 make_preconditioner 11 8.9 0.000 0.000 3.330 3.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.182 3.238 pw_transfer 1331 11.6 0.054 0.070 3.132 3.191 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.111 3.155 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.044 3.106 fft_wrap_pw1pw2_140 451 13.1 0.171 0.191 2.570 2.637 fft3d_ps 1111 14.6 0.779 0.879 2.572 2.626 calculate_first_density_matrix 1 7.0 0.000 0.001 2.612 2.614 potential_pw2rs 110 12.3 0.006 0.007 2.560 2.579 jit_kernel_multiply 13 15.9 2.531 2.554 2.531 2.554 mp_waitany 14300 13.8 1.715 2.365 1.715 2.365 grid_collocate_task_list 110 9.6 2.083 2.336 2.083 2.336 mp_alltoall_d11v 2046 13.8 1.920 2.317 1.920 2.317 acc_transpose_blocks 49320 15.4 0.227 0.238 2.205 2.276 mp_sum_d 3879 11.9 1.453 2.003 1.453 2.003 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.908 1.924 cp_fm_cholesky_invert 11 10.9 1.828 1.832 1.828 1.832 make_images_data 4110 15.4 0.043 0.045 1.643 1.761 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.063000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=2.100767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 586.096640E+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 1325456. 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 0.011 0.030 70.158 70.160 qs_mol_dyn_low 1 2.0 0.003 0.003 69.942 69.952 qs_forces 11 3.9 0.002 0.003 69.875 69.876 qs_energies 11 4.9 0.001 0.002 66.536 66.539 scf_env_do_scf 11 5.9 0.000 0.001 57.016 57.019 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.288 49.289 dbcsr_multiply_generic 2055 12.4 0.112 0.117 38.657 38.802 velocity_verlet 10 3.0 0.001 0.002 36.455 36.456 multiply_cannon 2055 13.4 0.224 0.243 32.060 33.049 qs_scf_new_mos 99 7.5 0.001 0.001 32.810 32.953 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.810 32.952 multiply_cannon_loop 2055 14.4 0.930 0.952 30.777 31.650 ot_scf_mini 99 9.5 0.003 0.003 31.148 31.289 ot_mini 99 10.5 0.001 0.001 18.209 18.350 multiply_cannon_multrec 24660 15.4 7.633 9.803 13.998 16.128 rebuild_ks_matrix 110 8.3 0.000 0.001 13.900 14.009 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.899 14.009 qs_ot_get_derivative 99 11.5 0.001 0.001 12.386 12.529 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.242 12.348 mp_waitall_1 176588 16.5 7.635 10.246 7.635 10.246 multiply_cannon_sync_h2d 24660 15.4 7.085 8.430 7.085 8.430 init_scf_loop 11 6.9 0.000 0.000 7.690 7.691 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.176 7.663 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.547 7.296 apply_single 110 13.6 0.000 0.001 6.547 7.295 init_scf_run 11 5.9 0.000 0.001 7.117 7.118 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.117 7.118 sum_up_and_integrate 110 10.3 0.051 0.057 6.700 6.710 integrate_v_rspace 110 11.3 0.002 0.002 6.649 6.659 dbcsr_mm_accdrv_process 52282 16.1 4.736 5.672 6.204 6.532 qs_ot_get_p 110 10.4 0.001 0.001 6.287 6.450 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.234 6.244 calculate_rho_elec 110 8.6 0.039 0.047 6.233 6.244 ot_diis_step 99 11.5 0.010 0.010 5.776 5.777 prepare_preconditioner 11 7.9 0.000 0.000 5.654 5.675 make_preconditioner 11 8.9 0.000 0.000 5.654 5.675 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.670 5.434 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.216 5.376 make_m2s 4110 13.4 0.057 0.061 4.181 4.635 make_images 4110 14.4 0.395 0.438 4.072 4.521 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.394 4.415 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.050 4.051 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.959 3.959 pw_transfer 1331 11.6 0.066 0.072 3.784 3.931 density_rs2pw 110 9.6 0.004 0.005 3.364 3.893 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.677 3.826 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.723 3.781 rs_pw_transfer 902 11.9 0.012 0.014 2.999 3.541 calculate_first_density_matrix 1 7.0 0.000 0.000 3.514 3.517 wfi_extrapolate 11 7.9 0.001 0.001 3.512 3.512 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.395 3.397 cp_fm_redistribute_end 48 14.0 2.537 3.366 2.539 3.366 grid_integrate_task_list 110 12.3 3.142 3.353 3.142 3.353 cp_fm_diag_elpa_base 48 14.0 0.792 3.221 0.824 3.310 fft_wrap_pw1pw2_140 451 13.1 0.203 0.221 3.118 3.272 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.179 3.251 calculate_dm_sparse 110 9.5 0.001 0.001 3.197 3.231 fft3d_ps 1111 14.6 1.101 1.323 3.024 3.165 hybrid_alltoall_any 4261 16.3 0.102 0.440 2.065 2.817 make_images_data 4110 15.4 0.047 0.051 2.319 2.787 cp_fm_cholesky_invert 11 10.9 2.605 2.612 2.605 2.612 potential_pw2rs 110 12.3 0.008 0.008 2.496 2.517 grid_collocate_task_list 110 9.6 2.054 2.464 2.054 2.464 acc_transpose_blocks 24660 15.4 0.111 0.116 2.370 2.422 mp_sum_l 6514 12.8 1.794 2.388 1.794 2.388 jit_kernel_multiply 11 16.3 1.121 2.313 1.121 2.313 mp_alltoall_d11v 2046 13.8 1.856 2.256 1.856 2.256 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.962 1.978 qs_energies_init_hamiltonians 11 5.9 0.031 0.065 1.894 1.895 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.823 1.837 acc_transpose_blocks_kernels 24660 16.4 0.310 0.323 1.745 1.792 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.768 1.779 multiply_cannon_metrocomm4 22605 15.4 0.072 0.076 0.777 1.756 mp_waitany 10164 13.8 1.194 1.682 1.194 1.682 mp_irecv_dv 57340 16.2 0.654 1.638 0.654 1.638 mp_allgather_i34 2055 14.4 0.615 1.614 0.615 1.614 jit_kernel_transpose 5 15.6 1.435 1.482 1.435 1.482 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.217 0.943 1.474 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.474 dbcsr_complete_redistribute 325 12.2 0.238 0.301 1.149 1.412 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.160000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.454545, yerr=5.726551 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 660.701184E+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 0.022 0.047 61.301 61.305 qs_mol_dyn_low 1 2.0 0.003 0.004 60.060 60.070 qs_forces 11 3.9 0.002 0.005 59.859 59.860 qs_energies 11 4.9 0.001 0.003 56.631 56.635 scf_env_do_scf 11 5.9 0.000 0.001 48.682 48.683 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.144 40.145 velocity_verlet 10 3.0 0.002 0.002 32.816 32.822 dbcsr_multiply_generic 2055 12.4 0.106 0.108 28.351 28.615 qs_scf_new_mos 99 7.5 0.001 0.001 24.956 25.070 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.956 25.070 ot_scf_mini 99 9.5 0.002 0.003 23.730 23.853 multiply_cannon 2055 13.4 0.211 0.224 22.077 23.331 multiply_cannon_loop 2055 14.4 0.615 0.630 20.954 21.978 ot_mini 99 10.5 0.001 0.001 13.533 13.653 rebuild_ks_matrix 110 8.3 0.000 0.000 12.444 12.596 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.443 12.595 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.962 11.102 mp_waitall_1 139946 16.5 7.241 10.455 7.241 10.455 multiply_cannon_multrec 16440 15.4 3.779 4.561 9.504 10.338 qs_ot_get_derivative 99 11.5 0.001 0.001 9.018 9.139 init_scf_loop 11 6.9 0.000 0.001 8.500 8.500 multiply_cannon_metrocomm3 16440 15.4 0.044 0.045 4.592 7.616 prepare_preconditioner 11 7.9 0.000 0.001 6.737 6.757 make_preconditioner 11 8.9 0.000 0.000 6.737 6.757 sum_up_and_integrate 110 10.3 0.059 0.060 6.582 6.597 integrate_v_rspace 110 11.3 0.003 0.004 6.522 6.538 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.065 6.430 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.077 6.086 calculate_rho_elec 110 8.6 0.058 0.059 6.077 6.086 dbcsr_mm_accdrv_process 34862 16.1 4.491 5.245 5.580 5.799 qs_ot_get_p 110 10.4 0.001 0.001 5.412 5.563 init_scf_run 11 5.9 0.000 0.001 5.544 5.545 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.544 5.544 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.057 5.517 apply_single 110 13.6 0.000 0.000 5.057 5.517 make_m2s 4110 13.4 0.050 0.052 4.156 4.492 ot_diis_step 99 11.5 0.011 0.011 4.486 4.487 density_rs2pw 110 9.6 0.004 0.005 3.161 4.409 make_images 4110 14.4 0.390 0.506 4.041 4.376 multiply_cannon_sync_h2d 16440 15.4 3.644 4.077 3.644 4.077 rs_pw_transfer 902 11.9 0.010 0.011 2.698 3.938 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.824 3.827 pw_transfer 1331 11.6 0.065 0.073 3.744 3.752 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.080 3.740 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.637 3.647 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.491 3.491 grid_integrate_task_list 110 12.3 3.182 3.421 3.182 3.421 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.145 3.156 wfi_extrapolate 11 7.9 0.001 0.001 2.988 2.988 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.969 2.971 fft3d_ps 1111 14.6 1.085 1.094 2.935 2.947 cp_fm_redistribute_end 48 14.0 1.852 2.942 1.854 2.942 cp_fm_diag_elpa_base 48 14.0 1.025 2.787 1.084 2.900 make_images_data 4110 15.4 0.043 0.048 2.436 2.850 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.810 2.811 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.128 2.757 cp_fm_cholesky_invert 11 10.9 2.669 2.675 2.669 2.675 calculate_dm_sparse 110 9.5 0.001 0.001 2.497 2.520 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.461 2.519 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.899 2.514 mp_waitany 17072 13.8 1.202 2.480 1.202 2.480 calculate_first_density_matrix 1 7.0 0.000 0.002 2.470 2.471 grid_collocate_task_list 110 9.6 2.086 2.462 2.086 2.462 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.313 2.393 mp_irecv_dv 48980 15.7 0.828 2.388 0.828 2.388 potential_pw2rs 110 12.3 0.010 0.011 2.317 2.325 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.186 0.906 2.143 mp_sum_l 6514 12.8 1.514 2.130 1.514 2.130 mp_alltoall_d11v 2046 13.8 1.739 2.095 1.739 2.095 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.975 1.975 dbcsr_complete_redistribute 325 12.2 0.335 0.409 1.453 1.925 cp_fm_upper_to_full 70 13.6 1.408 1.864 1.408 1.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.696 cp_fm_cholesky_decompose 22 10.9 1.549 1.570 1.549 1.570 mp_allgather_i34 2055 14.4 0.452 1.551 0.452 1.551 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.363 1.498 jit_kernel_multiply 8 16.6 0.703 1.470 0.703 1.470 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.452 1.466 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.983 1.440 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.251 1.258 acc_transpose_blocks 16440 15.4 0.071 0.073 1.216 1.241 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.305000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.000000, yerr=8.944272 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 735.129600E+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 0.076 0.137 65.469 65.470 qs_mol_dyn_low 1 2.0 0.003 0.005 65.102 65.112 qs_forces 11 3.9 0.002 0.004 65.037 65.039 qs_energies 11 4.9 0.002 0.004 61.636 61.640 scf_env_do_scf 11 5.9 0.001 0.002 53.374 53.377 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.571 41.572 velocity_verlet 10 3.0 0.002 0.002 37.070 37.072 dbcsr_multiply_generic 2055 12.4 0.114 0.117 29.293 29.534 qs_scf_new_mos 99 7.5 0.001 0.001 26.457 26.565 qs_scf_loop_do_ot 99 8.5 0.001 0.002 26.457 26.564 ot_scf_mini 99 9.5 0.003 0.004 24.839 24.953 multiply_cannon 2055 13.4 0.243 0.268 22.353 23.462 multiply_cannon_loop 2055 14.4 0.888 0.909 20.980 21.629 ot_mini 99 10.5 0.001 0.001 14.143 14.283 multiply_cannon_multrec 24660 15.4 4.203 6.772 12.641 13.845 rebuild_ks_matrix 110 8.3 0.000 0.000 12.255 12.357 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.036 12.255 12.357 init_scf_loop 11 6.9 0.001 0.002 11.760 11.760 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.836 10.928 qs_ot_get_derivative 99 11.5 0.001 0.001 9.993 10.117 prepare_preconditioner 11 7.9 0.000 0.000 9.931 9.950 make_preconditioner 11 8.9 0.000 0.001 9.931 9.949 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.176 9.606 dbcsr_mm_accdrv_process 52304 16.0 6.684 7.750 8.290 9.168 sum_up_and_integrate 110 10.3 0.066 0.070 6.568 6.581 integrate_v_rspace 110 11.3 0.003 0.003 6.501 6.513 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.153 6.163 calculate_rho_elec 110 8.6 0.077 0.081 6.153 6.163 mp_waitall_1 121746 16.5 4.231 6.035 4.231 6.035 qs_ot_get_p 110 10.4 0.001 0.001 5.786 5.940 make_m2s 4110 13.4 0.060 0.062 5.326 5.571 init_scf_run 11 5.9 0.000 0.001 5.495 5.495 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.495 5.495 make_images 4110 14.4 0.573 0.695 5.186 5.425 cp_fm_upper_to_full 70 13.8 3.237 4.607 3.237 4.607 ot_diis_step 99 11.5 0.011 0.011 4.115 4.115 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.012 4.102 apply_single 110 13.6 0.000 0.000 4.012 4.102 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.877 3.892 pw_transfer 1331 11.6 0.065 0.074 3.808 3.841 dbcsr_complete_redistribute 325 12.2 0.415 0.457 2.652 3.766 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.702 3.739 density_rs2pw 110 9.6 0.004 0.004 3.121 3.629 grid_integrate_task_list 110 12.3 3.267 3.470 3.267 3.470 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.391 3.391 multiply_cannon_sync_h2d 24660 15.4 3.171 3.372 3.171 3.372 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.275 3.331 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.108 3.210 fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 3.134 3.176 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.467 3.160 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.051 3.115 rs_pw_transfer 902 11.9 0.010 0.011 2.530 3.066 fft3d_ps 1111 14.6 1.090 1.129 2.993 3.017 wfi_extrapolate 11 7.9 0.001 0.001 2.992 2.992 calculate_dm_sparse 110 9.5 0.001 0.001 2.931 2.963 make_images_data 4110 15.4 0.047 0.051 2.621 2.885 hybrid_alltoall_any 4261 16.3 0.120 0.456 2.214 2.861 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.745 2.827 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.809 2.812 mp_alltoall_i22 605 13.7 1.630 2.800 1.630 2.800 cp_fm_cholesky_invert 11 10.9 2.779 2.788 2.779 2.788 cp_fm_redistribute_end 48 14.0 1.406 2.777 1.408 2.779 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.750 2.751 cp_fm_diag_elpa_base 48 14.0 1.290 2.634 1.368 2.744 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.388 2.431 grid_collocate_task_list 110 9.6 2.182 2.416 2.182 2.416 calculate_first_density_matrix 1 7.0 0.000 0.002 2.413 2.414 potential_pw2rs 110 12.3 0.012 0.012 2.268 2.280 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.269 2.271 jit_kernel_multiply 11 15.6 1.278 2.016 1.278 2.016 mp_alltoall_d11v 2046 13.8 1.674 1.942 1.674 1.942 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.710 1.742 cp_fm_cholesky_decompose 22 10.9 1.694 1.740 1.694 1.740 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.594 1.694 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.663 1.677 mp_waitany 13376 13.8 1.082 1.585 1.082 1.585 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.548 1.564 mp_sum_l 6514 12.8 0.972 1.554 0.972 1.554 multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.851 1.551 acc_transpose_blocks 24660 15.4 0.107 0.108 1.504 1.526 mp_irecv_dv 62702 16.1 0.752 1.471 0.752 1.471 mp_allgather_i34 2055 14.4 0.479 1.460 0.479 1.460 rs_pw_transfer_RS2PW_140 121 11.5 0.170 0.186 0.812 1.343 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.222 1.320 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.470000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.545455, yerr=11.972420 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 832.475136E+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 0.014 0.031 55.412 55.413 qs_mol_dyn_low 1 2.0 0.003 0.003 55.176 55.185 qs_forces 11 3.9 0.002 0.002 55.112 55.113 qs_energies 11 4.9 0.001 0.002 51.403 51.409 scf_env_do_scf 11 5.9 0.000 0.001 43.138 43.139 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.419 35.420 velocity_verlet 10 3.0 0.002 0.002 31.131 31.134 dbcsr_multiply_generic 2055 12.4 0.105 0.106 22.567 22.689 qs_scf_new_mos 99 7.5 0.001 0.001 20.193 20.252 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.193 20.251 ot_scf_mini 99 9.5 0.002 0.002 18.958 18.980 multiply_cannon 2055 13.4 0.247 0.266 17.241 18.497 multiply_cannon_loop 2055 14.4 0.321 0.333 15.938 16.144 rebuild_ks_matrix 110 8.3 0.000 0.000 12.051 12.073 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.051 12.073 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.706 10.724 ot_mini 99 10.5 0.001 0.001 10.199 10.215 multiply_cannon_multrec 8220 15.4 3.206 4.504 7.493 8.371 mp_waitall_1 103326 16.6 5.960 7.702 5.960 7.702 init_scf_loop 11 6.9 0.000 0.000 7.671 7.673 sum_up_and_integrate 110 10.3 0.079 0.081 6.594 6.609 integrate_v_rspace 110 11.3 0.003 0.003 6.515 6.529 qs_ot_get_derivative 99 11.5 0.001 0.001 6.463 6.484 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.394 6.414 calculate_rho_elec 110 8.6 0.115 0.116 6.394 6.413 prepare_preconditioner 11 7.9 0.000 0.000 5.980 5.985 make_preconditioner 11 8.9 0.000 0.000 5.980 5.985 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.564 5.637 init_scf_run 11 5.9 0.000 0.001 5.135 5.135 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.135 5.135 dbcsr_mm_accdrv_process 17442 15.9 2.764 4.026 4.157 5.063 qs_ot_get_p 110 10.4 0.001 0.001 4.867 4.896 make_m2s 4110 13.4 0.039 0.040 4.132 4.370 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.010 4.318 make_images 4110 14.4 0.633 0.685 4.002 4.242 pw_transfer 1331 11.6 0.065 0.072 4.149 4.158 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.042 4.055 ot_diis_step 99 11.5 0.012 0.012 3.713 3.714 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.630 3.649 apply_single 110 13.6 0.000 0.000 3.629 3.648 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.561 3.564 grid_integrate_task_list 110 12.3 3.349 3.561 3.349 3.561 fft_wrap_pw1pw2_140 451 13.1 0.216 0.220 3.501 3.517 density_rs2pw 110 9.6 0.004 0.004 3.125 3.499 fft3d_ps 1111 14.6 1.149 1.188 3.284 3.296 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.262 3.262 multiply_cannon_sync_h2d 8220 15.4 2.923 3.043 2.923 3.043 cp_fm_cholesky_invert 11 10.9 2.895 2.899 2.895 2.899 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.752 2.753 wfi_extrapolate 11 7.9 0.001 0.001 2.745 2.745 cp_fm_redistribute_end 48 14.0 0.701 2.726 0.705 2.727 hybrid_alltoall_any 4261 16.3 0.200 0.868 2.275 2.716 make_images_data 4110 15.4 0.039 0.043 2.344 2.710 cp_fm_diag_elpa_base 48 14.0 1.842 2.539 2.014 2.694 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.683 2.683 rs_pw_transfer 902 11.9 0.010 0.010 2.191 2.592 calculate_dm_sparse 110 9.5 0.001 0.001 2.522 2.583 grid_collocate_task_list 110 9.6 2.277 2.538 2.277 2.538 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.474 2.476 calculate_first_density_matrix 1 7.0 0.000 0.000 2.293 2.294 potential_pw2rs 110 12.3 0.015 0.015 2.147 2.154 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.122 2.136 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.770 1.997 mp_alltoall_d11v 2046 13.8 1.625 1.960 1.625 1.960 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.892 1.905 jit_kernel_multiply 10 15.7 1.087 1.846 1.087 1.846 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.759 1.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.684 cp_fm_cholesky_decompose 22 10.9 1.651 1.670 1.651 1.670 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.523 1.645 mp_allgather_i34 2055 14.4 0.494 1.551 0.494 1.551 dbcsr_complete_redistribute 325 12.2 0.561 0.590 1.440 1.538 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.489 1.503 mp_waitany 9240 13.8 1.049 1.476 1.049 1.476 qs_create_task_list 11 7.9 0.000 0.000 1.226 1.329 generate_qs_task_list 11 8.9 0.379 0.447 1.226 1.329 rs_gather_matrices 110 12.3 0.323 0.365 0.931 1.244 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.794 1.202 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.126 1.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.413000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.363636, yerr=11.546528 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 1.380393E+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 0.071 0.080 86.627 86.629 qs_mol_dyn_low 1 2.0 0.003 0.003 86.267 86.276 qs_forces 11 3.9 0.002 0.002 86.202 86.202 qs_energies 11 4.9 0.001 0.001 82.004 82.006 scf_env_do_scf 11 5.9 0.001 0.001 72.128 72.128 velocity_verlet 10 3.0 0.002 0.002 55.246 55.252 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 44.145 44.146 dbcsr_multiply_generic 2055 12.4 0.119 0.120 28.227 28.291 init_scf_loop 11 6.9 0.000 0.000 27.912 27.915 prepare_preconditioner 11 7.9 0.000 0.000 25.895 25.899 make_preconditioner 11 8.9 0.000 0.000 25.895 25.899 qs_scf_new_mos 99 7.5 0.001 0.001 25.852 25.881 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.851 25.880 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.236 25.365 ot_scf_mini 99 9.5 0.002 0.002 24.106 24.119 multiply_cannon 2055 13.4 0.343 0.367 21.476 22.305 multiply_cannon_loop 2055 14.4 0.339 0.343 19.730 20.070 cp_fm_upper_to_full 70 14.2 12.598 17.966 12.598 17.966 rebuild_ks_matrix 110 8.3 0.001 0.001 14.126 14.148 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.125 14.148 ot_mini 99 10.5 0.001 0.001 13.613 13.625 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.797 12.817 dbcsr_complete_redistribute 325 12.2 1.022 1.040 7.193 10.303 multiply_cannon_multrec 8220 15.4 4.675 4.792 9.843 9.986 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.190 9.292 qs_ot_get_derivative 99 11.5 0.001 0.001 9.152 9.163 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.643 8.717 mp_alltoall_i22 605 13.7 5.249 8.366 5.249 8.366 mp_waitall_1 84994 16.7 7.161 7.894 7.161 7.894 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.742 7.783 calculate_rho_elec 110 8.6 0.227 0.228 7.742 7.782 sum_up_and_integrate 110 10.3 0.150 0.151 7.369 7.382 integrate_v_rspace 110 11.3 0.004 0.004 7.219 7.231 init_scf_run 11 5.9 0.000 0.001 5.602 5.602 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.601 5.601 make_m2s 4110 13.4 0.043 0.044 5.065 5.541 qs_ot_get_p 110 10.4 0.001 0.001 5.434 5.449 make_images 4110 14.4 0.881 0.928 4.877 5.352 pw_transfer 1331 11.6 0.075 0.075 5.301 5.306 dbcsr_mm_accdrv_process 11614 15.7 3.266 3.644 5.026 5.267 cp_fm_cholesky_invert 11 10.9 5.191 5.195 5.191 5.195 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.184 5.190 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.594 5.040 apply_single 110 13.6 0.000 0.000 4.593 5.040 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.554 4.932 fft_wrap_pw1pw2_140 451 13.1 0.221 0.223 4.513 4.521 ot_diis_step 99 11.5 0.015 0.015 4.439 4.439 fft3d_ps 1111 14.6 1.294 1.302 4.377 4.381 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.964 3.971 multiply_cannon_sync_h2d 8220 15.4 3.947 3.952 3.947 3.952 density_rs2pw 110 9.6 0.004 0.004 3.782 3.814 grid_integrate_task_list 110 12.3 3.658 3.717 3.658 3.717 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.687 3.687 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.526 3.526 hybrid_alltoall_any 4261 16.3 0.256 0.551 2.700 3.450 make_images_data 4110 15.4 0.042 0.045 2.718 3.323 wfi_extrapolate 11 7.9 0.001 0.001 3.257 3.257 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.799 3.249 calculate_dm_sparse 110 9.5 0.001 0.001 3.097 3.115 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.934 2.935 cp_fm_diag_elpa_base 48 14.0 2.407 2.599 2.933 2.933 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.778 2.783 grid_collocate_task_list 110 9.6 2.631 2.653 2.631 2.653 potential_pw2rs 110 12.3 0.021 0.021 2.512 2.518 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.338 2.346 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.305 2.314 rs_pw_transfer 902 11.9 0.011 0.011 2.249 2.286 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.219 2.277 calculate_first_density_matrix 1 7.0 0.000 0.000 2.224 2.225 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.091 2.222 mp_alltoall_d11v 2046 13.8 1.871 1.982 1.871 1.982 cp_fm_cholesky_decompose 22 10.9 1.954 1.970 1.954 1.970 qs_create_task_list 11 7.9 0.000 0.000 1.897 1.945 generate_qs_task_list 11 8.9 0.735 0.789 1.896 1.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.931 1.933 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.699 1.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.629000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1223.363636, yerr=74.916041 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/15/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 1.094965E+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 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 631.156736E+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 434.009031E+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 3175955597216 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56513. MP_Allreduce 11298 784. MP_Sync 170 MP_Alltoall 2226 2520936. 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 0.015 0.033 205.210 205.212 qs_mol_dyn_low 1 2.0 0.003 0.003 204.533 204.548 qs_forces 11 3.9 0.003 0.004 204.448 204.451 qs_energies 11 4.9 0.002 0.002 198.840 198.853 scf_env_do_scf 11 5.9 0.001 0.001 182.379 182.383 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 161.673 161.675 dbcsr_multiply_generic 2507 12.6 0.177 0.181 124.146 125.113 velocity_verlet 10 3.0 0.001 0.002 123.695 123.697 qs_scf_new_mos 117 7.6 0.001 0.001 121.380 121.669 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.380 121.669 ot_scf_mini 117 9.6 0.003 0.003 114.754 114.988 multiply_cannon 2507 13.6 0.236 0.246 100.711 103.912 multiply_cannon_loop 2507 14.6 2.119 2.203 98.508 101.338 ot_mini 117 10.6 0.001 0.001 65.778 66.044 multiply_cannon_multrec 60168 15.6 33.043 34.921 41.428 43.573 qs_ot_get_derivative 117 11.6 0.001 0.001 40.978 41.208 rebuild_ks_matrix 128 8.3 0.001 0.001 33.837 34.189 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.836 34.189 mp_waitall_1 267128 16.5 28.158 31.379 28.158 31.379 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.422 30.736 multiply_cannon_sync_h2d 60168 15.6 27.262 29.379 27.262 29.379 qs_ot_get_p 128 10.4 0.001 0.001 27.133 27.449 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.210 24.795 apply_single 128 13.6 0.001 0.001 24.209 24.794 ot_diis_step 117 11.6 0.007 0.008 24.444 24.445 init_scf_loop 11 6.9 0.000 0.001 20.631 20.633 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.494 20.576 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.130 19.321 multiply_cannon_metrocomm3 60168 15.6 0.116 0.123 15.690 19.169 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.877 17.878 prepare_preconditioner 11 7.9 0.000 0.000 16.033 16.080 make_preconditioner 11 8.9 0.000 0.000 16.033 16.080 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.271 15.468 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.072 15.077 cp_fm_redistribute_end 83 14.4 11.915 14.998 11.927 15.002 cp_fm_diag_elpa_base 83 14.4 3.031 14.617 3.063 14.738 sum_up_and_integrate 128 10.3 0.089 0.106 14.322 14.333 integrate_v_rspace 128 11.3 0.003 0.004 14.232 14.249 make_m2s 5014 13.6 0.105 0.113 13.681 14.016 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.846 13.915 calculate_rho_elec 128 8.7 0.045 0.064 13.846 13.915 make_images 5014 14.6 0.400 0.419 13.499 13.845 init_scf_run 11 5.9 0.000 0.001 12.296 12.297 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.296 12.297 density_rs2pw 128 9.7 0.006 0.007 7.220 10.478 mp_sum_l 7870 13.0 8.482 9.524 8.482 9.524 cp_fm_cholesky_invert 11 10.9 9.206 9.215 9.206 9.215 wfi_extrapolate 11 7.9 0.001 0.001 9.120 9.120 rs_pw_transfer 1046 11.9 0.016 0.019 5.694 8.955 calculate_dm_sparse 128 9.5 0.001 0.001 8.421 8.541 dbcsr_mm_accdrv_process 124484 16.2 3.334 3.503 7.941 8.494 pw_transfer 1547 11.6 0.076 0.098 8.088 8.333 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.111 8.265 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.882 8.131 multiply_cannon_metrocomm1 60168 15.6 0.090 0.094 6.058 7.969 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.795 7.861 make_images_data 5014 15.6 0.068 0.074 6.699 7.627 grid_integrate_task_list 128 12.3 7.068 7.540 7.068 7.540 hybrid_alltoall_any 5200 16.5 0.292 2.265 5.862 7.294 fft_wrap_pw1pw2_140 523 13.2 0.445 0.509 6.850 7.157 fft3d_ps 1291 14.7 2.103 2.889 6.668 6.837 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.631 6.639 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.771 5.938 mp_waitany 16020 13.9 2.612 5.890 2.612 5.890 grid_collocate_task_list 128 9.7 4.548 5.796 4.548 5.796 mp_alltoall_d11v 2415 14.1 4.197 5.647 4.197 5.647 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.299 2.099 5.386 potential_pw2rs 128 12.3 0.009 0.011 4.709 4.731 cp_fm_cholesky_decompose 22 10.9 4.648 4.662 4.648 4.662 mp_sum_d 4469 12.2 3.632 4.318 3.632 4.318 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.212000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.727273, yerr=6.955585 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 828.583936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 57094. MP_Allreduce 11272 945. MP_Sync 170 MP_Alltoall 1969 5618950. 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 0.073 0.128 191.963 191.964 qs_mol_dyn_low 1 2.0 0.003 0.004 191.518 191.532 qs_forces 11 3.9 0.004 0.010 191.435 191.436 qs_energies 11 4.9 0.003 0.014 184.572 184.585 scf_env_do_scf 11 5.9 0.001 0.001 168.156 168.166 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 135.226 135.228 velocity_verlet 10 3.0 0.001 0.002 120.547 120.549 dbcsr_multiply_generic 2507 12.6 0.186 0.191 97.352 98.592 qs_scf_new_mos 117 7.6 0.001 0.001 94.894 95.243 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.893 95.242 ot_scf_mini 117 9.6 0.004 0.005 90.119 90.559 multiply_cannon 2507 13.6 0.478 0.539 77.596 81.953 multiply_cannon_loop 2507 14.6 1.254 1.302 74.258 76.714 ot_mini 117 10.6 0.001 0.001 49.482 49.868 mp_waitall_1 214728 16.6 24.030 38.114 24.030 38.114 multiply_cannon_multrec 30084 15.6 22.267 27.918 31.860 37.708 rebuild_ks_matrix 128 8.3 0.001 0.001 33.621 34.056 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 33.621 34.055 init_scf_loop 11 6.9 0.001 0.003 32.844 32.850 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.244 30.647 prepare_preconditioner 11 7.9 0.000 0.000 28.400 28.452 make_preconditioner 11 8.9 0.000 0.001 28.400 28.452 multiply_cannon_metrocomm3 30084 15.6 0.094 0.099 15.407 28.171 qs_ot_get_derivative 117 11.6 0.001 0.002 27.645 28.076 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.138 27.653 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.912 23.051 apply_single 128 13.6 0.001 0.001 21.911 23.050 qs_ot_get_p 128 10.4 0.001 0.002 22.238 22.703 multiply_cannon_sync_h2d 30084 15.6 19.575 21.767 19.575 21.767 ot_diis_step 117 11.6 0.014 0.015 21.661 21.663 qs_ot_p2m_diag 83 11.4 0.187 0.215 17.548 17.580 cp_fm_cholesky_invert 11 10.9 16.625 16.638 16.625 16.638 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.415 16.416 make_m2s 5014 13.6 0.090 0.096 14.196 15.857 make_images 5014 14.6 1.145 1.336 13.986 15.647 sum_up_and_integrate 128 10.3 0.113 0.130 14.751 14.784 integrate_v_rspace 128 11.3 0.003 0.004 14.637 14.676 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.093 14.128 calculate_rho_elec 128 8.7 0.088 0.106 14.092 14.127 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.334 13.343 cp_fm_redistribute_end 83 14.4 7.787 13.273 7.797 13.274 cp_fm_diag_elpa_base 83 14.4 5.238 12.762 5.458 13.135 init_scf_run 11 5.9 0.000 0.001 11.542 11.543 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.542 11.543 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.793 11.086 make_images_data 5014 15.6 0.065 0.071 8.563 10.451 multiply_cannon_metrocomm4 27577 15.6 0.094 0.106 3.696 10.364 hybrid_alltoall_any 5200 16.5 0.344 1.516 7.251 10.071 density_rs2pw 128 9.7 0.006 0.007 7.496 10.001 mp_irecv_dv 69486 16.3 3.504 9.992 3.504 9.992 dbcsr_mm_accdrv_process 62242 16.2 4.538 5.301 9.049 9.704 pw_transfer 1547 11.6 0.087 0.110 9.036 9.115 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.810 8.894 wfi_extrapolate 11 7.9 0.001 0.001 8.456 8.456 rs_pw_transfer 1046 11.9 0.014 0.016 5.662 8.188 fft_wrap_pw1pw2_140 523 13.2 0.473 0.534 7.783 7.881 grid_integrate_task_list 128 12.3 7.173 7.597 7.173 7.597 fft3d_ps 1291 14.7 2.752 2.918 7.174 7.209 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.263 7.057 cp_fm_cholesky_decompose 22 10.9 6.929 6.999 6.929 6.999 calculate_dm_sparse 128 9.5 0.001 0.001 6.421 6.571 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.165 6.173 grid_collocate_task_list 128 9.7 4.704 5.858 4.704 5.858 mp_sum_l 7870 13.0 3.824 5.493 3.824 5.493 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.331 5.474 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.312 5.387 potential_pw2rs 128 12.3 0.015 0.017 5.093 5.114 mp_allgather_i34 2507 14.6 1.923 5.078 1.923 5.078 mp_waitany 11748 13.9 2.433 4.988 2.433 4.988 rs_pw_transfer_RS2PW_140 139 11.5 0.353 0.377 2.060 4.567 mp_alltoall_d11v 2415 14.1 3.935 4.473 3.935 4.473 mp_sum_d 4464 12.2 2.659 4.026 2.659 4.026 dbcsr_complete_redistribute 395 12.7 0.773 0.854 3.039 3.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.964000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.363636, yerr=4.073701 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 930.410496E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56898. MP_Allreduce 11306 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 177.807 177.808 qs_mol_dyn_low 1 2.0 0.003 0.003 177.408 177.421 qs_forces 11 3.9 0.003 0.003 177.298 177.304 qs_energies 11 4.9 0.001 0.002 170.621 170.629 scf_env_do_scf 11 5.9 0.001 0.001 155.196 155.197 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.221 120.222 velocity_verlet 10 3.0 0.001 0.002 114.522 114.524 dbcsr_multiply_generic 2527 12.6 0.182 0.185 82.107 83.224 qs_scf_new_mos 118 7.6 0.001 0.001 81.250 81.602 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.249 81.602 ot_scf_mini 118 9.6 0.003 0.004 77.074 77.484 multiply_cannon 2527 13.6 0.504 0.522 62.075 66.482 multiply_cannon_loop 2527 14.6 0.863 0.891 58.890 61.557 ot_mini 118 10.6 0.001 0.001 42.623 43.020 init_scf_loop 11 6.9 0.000 0.000 34.876 34.877 mp_waitall_1 171878 16.6 25.096 34.553 25.096 34.553 rebuild_ks_matrix 129 8.3 0.001 0.001 31.264 31.741 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 31.263 31.741 prepare_preconditioner 11 7.9 0.000 0.000 30.783 30.844 make_preconditioner 11 8.9 0.000 0.000 30.783 30.843 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.405 29.826 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.187 28.614 multiply_cannon_multrec 20216 15.6 13.778 16.534 22.469 25.250 multiply_cannon_metrocomm3 20216 15.6 0.061 0.064 15.108 24.777 qs_ot_get_derivative 118 11.6 0.002 0.002 22.861 23.264 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.839 20.797 apply_single 129 13.6 0.001 0.001 19.839 20.796 qs_ot_get_p 129 10.4 0.001 0.001 19.680 20.188 ot_diis_step 118 11.6 0.018 0.031 19.662 19.663 make_m2s 5054 13.6 0.081 0.086 15.012 16.078 make_images 5054 14.6 1.171 1.266 14.778 15.846 multiply_cannon_sync_h2d 20216 15.6 14.384 15.747 14.384 15.747 qs_ot_p2m_diag 83 11.4 0.265 0.271 15.322 15.329 sum_up_and_integrate 129 10.3 0.132 0.143 14.831 14.859 integrate_v_rspace 129 11.3 0.004 0.004 14.699 14.731 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.626 14.657 calculate_rho_elec 129 8.7 0.133 0.148 14.625 14.657 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.322 14.323 cp_fm_cholesky_invert 11 10.9 14.304 14.313 14.304 14.313 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.182 11.182 cp_fm_redistribute_end 83 14.4 4.225 11.118 4.238 11.120 cp_fm_diag_elpa_base 83 14.4 6.457 10.529 6.863 11.009 make_images_data 5054 15.6 0.062 0.069 9.344 10.885 init_scf_run 11 5.9 0.000 0.001 10.434 10.434 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.434 10.434 hybrid_alltoall_any 5240 16.5 0.438 1.977 8.147 9.956 pw_transfer 1559 11.6 0.087 0.109 9.289 9.408 density_rs2pw 129 9.7 0.006 0.006 7.390 9.387 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.925 9.211 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.062 9.190 multiply_cannon_metrocomm4 17689 15.6 0.061 0.070 3.410 9.069 mp_irecv_dv 50625 16.2 3.288 8.824 3.288 8.824 dbcsr_mm_accdrv_process 41830 16.2 4.512 5.257 8.135 8.240 fft_wrap_pw1pw2_140 527 13.2 0.481 0.524 8.025 8.165 grid_integrate_task_list 129 12.3 7.319 7.942 7.319 7.942 cp_fm_upper_to_full 105 14.5 5.748 7.514 5.748 7.514 wfi_extrapolate 11 7.9 0.001 0.001 7.468 7.468 fft3d_ps 1301 14.7 2.687 2.920 7.309 7.385 cp_fm_cholesky_decompose 22 10.9 7.308 7.342 7.308 7.342 rs_pw_transfer 1054 12.0 0.014 0.014 5.139 7.141 dbcsr_complete_redistribute 395 12.7 1.168 1.200 4.593 6.318 calculate_dm_sparse 129 9.5 0.001 0.001 5.770 5.885 grid_collocate_task_list 129 9.7 4.943 5.841 4.943 5.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.446 5.452 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.653 5.335 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.422 5.147 mp_alltoall_d11v 2423 14.1 4.376 5.095 4.376 5.095 mp_allgather_i34 2527 14.6 1.710 4.897 1.710 4.897 mp_sum_l 7930 13.1 3.182 4.880 3.182 4.880 potential_pw2rs 129 12.3 0.020 0.022 4.864 4.878 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.566 4.695 mp_waitany 11836 13.9 2.338 4.338 2.338 4.338 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.358 4.067 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.007 4.040 mp_alltoall_i22 718 14.1 1.993 3.973 1.993 3.973 rs_pw_transfer_RS2PW_140 140 11.5 0.335 0.352 1.936 3.916 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.743 3.744 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.593 3.642 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.808000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.636364, yerr=8.657868 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.149723E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.031 187.779 187.781 qs_mol_dyn_low 1 2.0 0.003 0.004 187.410 187.424 qs_forces 11 3.9 0.003 0.003 187.198 187.204 qs_energies 11 4.9 0.034 0.057 179.997 180.008 scf_env_do_scf 11 5.9 0.003 0.023 163.228 163.236 velocity_verlet 10 3.0 0.002 0.002 124.760 124.768 scf_env_do_scf_inner_loop 117 6.6 0.005 0.024 116.977 116.980 dbcsr_multiply_generic 2507 12.6 0.189 0.194 79.040 79.880 qs_scf_new_mos 117 7.6 0.001 0.001 79.139 79.438 qs_scf_loop_do_ot 117 8.6 0.001 0.006 79.138 79.438 ot_scf_mini 117 9.6 0.004 0.010 74.659 74.977 multiply_cannon 2507 13.6 0.553 0.577 54.475 57.711 multiply_cannon_loop 2507 14.6 1.184 1.213 50.833 52.815 init_scf_loop 11 6.9 0.001 0.002 46.116 46.117 ot_mini 117 10.6 0.001 0.001 42.202 42.494 prepare_preconditioner 11 7.9 0.000 0.000 41.960 41.985 make_preconditioner 11 8.9 0.000 0.002 41.960 41.985 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.593 40.589 multiply_cannon_multrec 30084 15.6 14.119 19.262 26.000 30.607 rebuild_ks_matrix 128 8.3 0.001 0.001 30.112 30.407 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.112 30.406 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.118 27.378 mp_waitall_1 147882 16.7 17.205 27.123 17.205 27.123 qs_ot_get_derivative 117 11.6 0.001 0.002 22.602 22.907 make_m2s 5014 13.6 0.095 0.099 20.161 21.255 make_images 5014 14.6 1.935 2.246 19.855 20.947 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.010 19.578 apply_single 128 13.6 0.001 0.001 19.010 19.578 ot_diis_step 117 11.6 0.017 0.018 19.472 19.474 qs_ot_get_p 128 10.4 0.001 0.001 18.800 19.104 cp_fm_upper_to_full 105 14.7 10.989 16.285 10.989 16.285 cp_fm_cholesky_invert 11 10.9 15.972 15.980 15.972 15.980 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.370 15.248 sum_up_and_integrate 128 10.3 0.140 0.153 14.822 14.848 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.740 14.781 calculate_rho_elec 128 8.7 0.175 0.190 14.740 14.780 qs_ot_p2m_diag 83 11.4 0.342 0.390 14.699 14.751 integrate_v_rspace 128 11.3 0.003 0.004 14.681 14.713 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.436 13.437 dbcsr_complete_redistribute 395 12.7 1.514 1.628 8.933 12.674 multiply_cannon_sync_h2d 30084 15.6 11.744 12.652 11.744 12.652 make_images_data 5014 15.6 0.064 0.069 10.937 12.557 dbcsr_mm_accdrv_process 62264 16.2 7.332 8.396 11.459 11.959 hybrid_alltoall_any 5200 16.5 0.527 2.223 9.742 11.740 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.584 11.330 init_scf_run 11 5.9 0.000 0.001 10.819 10.821 scf_env_initial_rho_setup 11 6.9 0.034 0.103 10.819 10.821 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.374 10.376 cp_fm_redistribute_end 83 14.4 1.793 10.298 1.808 10.305 cp_fm_diag_elpa_base 83 14.4 7.891 9.696 8.465 10.175 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.344 10.006 pw_transfer 1547 11.6 0.088 0.107 9.544 9.613 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.335 9.555 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.317 9.394 mp_alltoall_i22 716 14.1 5.597 9.285 5.597 9.285 density_rs2pw 128 9.7 0.006 0.006 7.150 8.662 fft_wrap_pw1pw2_140 523 13.2 0.483 0.494 8.277 8.378 grid_integrate_task_list 128 12.3 7.523 8.055 7.523 8.055 wfi_extrapolate 11 7.9 0.001 0.001 7.683 7.684 cp_fm_cholesky_decompose 22 10.9 7.523 7.615 7.523 7.615 fft3d_ps 1291 14.7 2.775 2.882 7.541 7.613 multiply_cannon_metrocomm4 25070 15.6 0.074 0.083 2.772 6.565 mp_irecv_dv 76098 16.2 2.629 6.309 2.629 6.309 calculate_dm_sparse 128 9.5 0.001 0.001 6.143 6.244 rs_pw_transfer 1046 11.9 0.013 0.014 4.573 6.148 grid_collocate_task_list 128 9.7 5.069 5.814 5.069 5.814 mp_alltoall_d11v 2415 14.1 4.897 5.788 4.897 5.788 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.398 5.453 potential_pw2rs 128 12.3 0.022 0.023 4.604 4.618 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.386 4.475 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.453 4.453 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.349 4.418 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.152 4.211 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.781000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1082.909091, yerr=18.671585 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.482392E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 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 0.017 0.035 174.447 174.449 qs_mol_dyn_low 1 2.0 0.003 0.003 174.064 174.078 qs_forces 11 3.9 0.003 0.003 173.956 173.965 qs_energies 11 4.9 0.001 0.002 166.367 166.376 scf_env_do_scf 11 5.9 0.001 0.001 149.229 149.235 velocity_verlet 10 3.0 0.002 0.002 114.866 114.871 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 113.573 113.575 dbcsr_multiply_generic 2529 12.6 0.184 0.190 74.039 74.611 qs_scf_new_mos 118 7.6 0.001 0.001 74.278 74.369 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.277 74.368 ot_scf_mini 118 9.6 0.004 0.004 69.823 69.912 multiply_cannon 2529 13.6 0.590 0.627 54.294 58.271 multiply_cannon_loop 2529 14.6 0.450 0.460 49.810 50.908 ot_mini 118 10.6 0.001 0.001 39.570 39.665 init_scf_loop 11 6.9 0.000 0.000 35.509 35.511 mp_waitall_1 126876 16.7 25.664 33.353 25.664 33.353 prepare_preconditioner 11 7.9 0.000 0.000 31.521 31.548 make_preconditioner 11 8.9 0.000 0.000 31.521 31.548 rebuild_ks_matrix 129 8.3 0.001 0.001 30.340 30.457 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 30.339 30.456 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.361 29.635 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.577 27.681 multiply_cannon_multrec 10116 15.6 10.476 14.441 17.801 20.693 ot_diis_step 118 11.6 0.020 0.021 19.867 19.867 qs_ot_get_derivative 118 11.6 0.002 0.002 19.637 19.727 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.344 19.683 apply_single 129 13.6 0.001 0.001 19.344 19.683 multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 12.271 19.646 make_m2s 5058 13.6 0.067 0.071 16.125 17.970 cp_fm_cholesky_invert 11 10.9 17.893 17.898 17.893 17.898 make_images 5058 14.6 2.306 2.797 15.816 17.662 qs_ot_get_p 129 10.4 0.001 0.001 17.346 17.483 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.678 15.712 calculate_rho_elec 129 8.7 0.261 0.271 15.677 15.711 sum_up_and_integrate 129 10.3 0.182 0.192 15.307 15.359 integrate_v_rspace 129 11.3 0.004 0.004 15.125 15.186 qs_ot_p2m_diag 84 11.4 0.501 0.507 13.615 13.634 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.482 12.484 multiply_cannon_sync_h2d 10116 15.6 11.721 12.209 11.721 12.209 make_images_data 5058 15.6 0.053 0.061 9.778 12.144 hybrid_alltoall_any 5245 16.5 0.821 3.852 9.532 11.970 init_scf_run 11 5.9 0.000 0.001 10.332 10.333 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.332 10.333 pw_transfer 1559 11.6 0.086 0.092 10.070 10.112 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.845 9.892 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.458 9.470 cp_fm_diag_elpa_base 84 14.4 9.199 9.290 9.445 9.457 fft_wrap_pw1pw2_140 527 13.2 0.500 0.523 8.706 8.755 grid_integrate_task_list 129 12.3 7.846 8.207 7.846 8.207 cp_fm_cholesky_decompose 22 10.9 7.928 8.048 7.928 8.048 density_rs2pw 129 9.7 0.005 0.006 7.144 8.046 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.950 8.021 fft3d_ps 1301 14.7 2.726 2.806 7.985 8.000 dbcsr_mm_accdrv_process 20934 16.1 2.621 3.429 6.950 7.567 multiply_cannon_metrocomm1 10116 15.6 0.029 0.030 4.380 7.420 wfi_extrapolate 11 7.9 0.001 0.001 7.403 7.403 mp_allgather_i34 2529 14.6 2.692 6.707 2.692 6.707 calculate_dm_sparse 129 9.5 0.001 0.001 6.107 6.209 grid_collocate_task_list 129 9.7 5.435 6.112 5.435 6.112 mp_alltoall_d11v 2429 14.1 5.070 5.748 5.070 5.748 dbcsr_complete_redistribute 397 12.7 2.123 2.192 5.161 5.513 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.312 5.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.130 5.142 rs_pw_transfer 1054 12.0 0.012 0.013 4.122 5.055 potential_pw2rs 129 12.3 0.026 0.027 4.622 4.637 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.066 4.100 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.554 3.864 multiply_cannon_metrocomm4 7587 15.6 0.024 0.026 1.865 3.863 mp_irecv_dv 29102 15.9 1.828 3.789 1.828 3.789 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.693 3.739 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.407 3.708 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.675 3.687 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.483 3.565 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.449000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1378.090909, yerr=42.985102 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_performance_tests/20/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 11.606413E+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 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 3.004408E+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 11.342272E+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 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3951 59878. MP_Allreduce 10875 1518. 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 0.080 0.171 294.249 294.264 qs_mol_dyn_low 1 2.0 0.003 0.003 293.604 293.616 qs_forces 11 3.9 0.003 0.003 293.496 293.500 qs_energies 11 4.9 0.002 0.002 284.224 284.240 scf_env_do_scf 11 5.9 0.001 0.001 262.132 262.149 velocity_verlet 10 3.0 0.002 0.002 211.981 211.992 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 138.604 138.606 init_scf_loop 11 6.9 0.000 0.000 123.277 123.281 prepare_preconditioner 11 7.9 0.000 0.000 118.180 118.208 make_preconditioner 11 8.9 0.000 0.000 118.180 118.208 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.739 115.338 qs_scf_new_mos 116 7.6 0.001 0.001 88.516 88.628 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.515 88.627 ot_scf_mini 116 9.6 0.003 0.004 83.802 83.851 dbcsr_multiply_generic 2485 12.5 0.215 0.223 82.019 82.530 cp_fm_upper_to_full 104 14.8 52.338 74.685 52.338 74.685 multiply_cannon 2485 13.5 0.698 0.747 58.254 58.662 multiply_cannon_loop 2485 14.5 0.466 0.476 54.778 56.028 ot_mini 116 10.6 0.001 0.001 43.711 43.761 dbcsr_complete_redistribute 393 12.7 3.972 4.005 28.977 41.416 copy_fm_to_dbcsr 208 11.6 0.001 0.002 25.645 38.105 rebuild_ks_matrix 127 8.3 0.001 0.001 37.802 37.829 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 37.801 37.829 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.397 35.795 qs_ks_update_qs_env 127 7.6 0.001 0.001 34.793 34.828 mp_alltoall_i22 712 14.1 21.221 33.583 21.221 33.583 cp_fm_cholesky_invert 11 10.9 33.234 33.240 33.234 33.240 mp_waitall_1 102768 16.8 27.824 31.344 27.824 31.344 qs_ot_get_p 127 10.4 0.001 0.001 24.776 24.817 qs_ot_get_derivative 116 11.6 0.002 0.002 23.846 23.894 qs_ot_p2m_diag 82 11.4 0.869 0.872 20.913 20.942 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.454 20.475 calculate_rho_elec 127 8.7 0.479 0.480 20.453 20.475 make_m2s 4970 13.5 0.076 0.078 19.237 20.090 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.946 19.999 ot_diis_step 116 11.6 0.021 0.022 19.835 19.835 make_images 4970 14.5 3.715 3.829 18.761 19.614 sum_up_and_integrate 127 10.3 0.318 0.319 19.285 19.361 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.101 19.300 apply_single 127 13.6 0.001 0.001 19.101 19.300 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.214 19.215 integrate_v_rspace 127 11.3 0.004 0.004 18.966 19.042 multiply_cannon_multrec 9940 15.5 10.376 12.135 17.771 17.879 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.089 16.090 cp_fm_diag_elpa_base 82 14.4 11.841 13.337 16.085 16.085 multiply_cannon_sync_h2d 9940 15.5 15.540 15.572 15.540 15.572 pw_transfer 1535 11.6 0.092 0.093 12.156 12.162 init_scf_run 11 5.9 0.000 0.001 12.125 12.125 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.125 12.125 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.923 11.930 hybrid_alltoall_any 5155 16.4 1.289 3.003 10.280 11.800 make_images_data 4970 15.5 0.061 0.065 10.130 11.747 fft_wrap_pw1pw2_140 519 13.2 0.538 0.540 10.600 10.608 fft3d_ps 1281 14.7 2.717 2.729 9.973 9.983 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.189 9.232 wfi_extrapolate 11 7.9 0.001 0.001 9.045 9.045 dbcsr_mm_accdrv_process 20590 16.0 3.833 5.494 7.158 8.928 cp_fm_cholesky_decompose 22 10.9 8.804 8.825 8.804 8.825 grid_integrate_task_list 127 12.3 8.524 8.724 8.524 8.724 mp_alltoall_d11v 2401 14.1 7.771 8.603 7.771 8.603 density_rs2pw 127 9.7 0.005 0.005 8.218 8.349 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.046 8.047 calculate_dm_sparse 127 9.5 0.001 0.001 6.545 6.644 grid_collocate_task_list 127 9.7 6.320 6.369 6.320 6.369 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.293 6.360 rs_scatter_matrices 138 9.7 3.565 4.447 5.891 6.109 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.019 6.099 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.264000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2659.818182, yerr=175.843328 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 1.262027E+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 6805335. 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 0.016 0.033 84.707 84.708 qs_energies 1 2.0 0.000 0.000 84.049 84.062 ls_scf 1 3.0 0.000 0.000 83.143 83.156 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.124 72.294 multiply_cannon 111 7.7 0.017 0.020 55.718 57.083 multiply_cannon_loop 111 8.7 0.213 0.230 52.234 53.655 ls_scf_main 1 4.0 0.000 0.000 52.176 52.177 density_matrix_trs4 2 5.0 0.002 0.003 46.777 46.841 ls_scf_init_scf 1 4.0 0.000 0.000 27.968 27.969 ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.851 26.900 mp_waitall_1 11031 10.9 21.354 25.343 21.354 25.343 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.715 24.737 multiply_cannon_multrec 2664 9.7 8.247 8.951 15.579 17.331 multiply_cannon_sync_h2d 2664 9.7 14.231 16.268 14.231 16.268 make_m2s 222 7.7 0.008 0.010 12.942 13.595 make_images 222 8.7 0.099 0.109 12.920 13.576 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 8.798 11.126 make_images_data 222 9.7 0.004 0.005 7.528 8.224 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.353 8.141 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.611 6.946 7.942 hybrid_alltoall_any 227 10.6 0.216 1.834 6.436 7.516 dbcsr_mm_accdrv_process_sort 4760 11.4 6.233 7.124 6.233 7.124 calculate_norms 4752 9.8 5.613 6.294 5.613 6.294 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.833 4.936 mp_sum_l 807 5.4 2.924 4.451 2.924 4.451 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.062 4.000 mp_irecv_dv 6231 10.9 2.044 3.976 2.044 3.976 make_images_sizes 222 9.7 0.000 0.000 0.815 3.391 mp_alltoall_i44 222 10.7 0.815 3.391 0.815 3.391 arnoldi_extremal 4 6.8 0.000 0.000 3.256 3.281 arnoldi_normal_ev 4 7.8 0.001 0.002 3.256 3.281 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.152 3.260 build_subspace 16 8.4 0.009 0.012 3.168 3.169 ls_scf_post 1 4.0 0.000 0.000 2.999 3.012 ls_scf_store_result 1 5.0 0.000 0.000 2.821 2.859 dbcsr_special_finalize 555 9.7 0.005 0.006 2.247 2.700 dbcsr_merge_single_wm 555 10.7 0.456 0.588 2.240 2.693 make_images_pack 222 9.7 2.206 2.626 2.208 2.628 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.359 2.588 dbcsr_matrix_vector_mult_local 304 10.0 2.074 2.462 2.076 2.463 dbcsr_sort_data 658 11.4 2.044 2.457 2.044 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.289 2.340 buffer_matrices_ensure_size 222 8.7 1.757 2.037 1.757 2.037 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.788 1.790 rebuild_ks_matrix 3 7.3 0.000 0.000 1.779 1.780 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.779 1.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.708000, 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/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 2.102444E+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 0.026 0.045 91.399 91.401 qs_energies 1 2.0 0.000 0.000 90.959 90.964 ls_scf 1 3.0 0.000 0.000 89.645 89.649 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.566 75.892 multiply_cannon 111 7.7 0.030 0.042 53.240 57.015 ls_scf_main 1 4.0 0.000 0.000 55.324 55.329 multiply_cannon_loop 111 8.7 0.115 0.122 49.912 53.311 density_matrix_trs4 2 5.0 0.002 0.003 49.533 49.746 ls_scf_init_scf 1 4.0 0.000 0.000 30.822 30.823 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.612 29.717 mp_waitall_1 9105 10.9 21.057 29.443 21.057 29.443 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.208 27.226 multiply_cannon_multrec 1332 9.7 13.189 16.814 22.407 27.165 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.626 20.320 make_m2s 222 7.7 0.006 0.007 15.354 16.093 make_images 222 8.7 1.579 1.969 15.324 16.064 dbcsr_mm_accdrv_process 4041 10.4 0.279 0.452 8.810 10.383 dbcsr_mm_accdrv_process_sort 4041 11.4 8.404 9.931 8.404 9.931 make_images_data 222 9.7 0.004 0.004 8.816 9.726 hybrid_alltoall_any 227 10.6 0.522 2.487 8.182 9.321 mp_sum_l 807 5.4 5.661 9.136 5.661 9.136 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.213 7.558 mp_irecv_dv 3311 11.0 3.193 7.509 3.193 7.509 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.410 7.135 calculate_norms 2376 9.8 6.005 6.820 6.005 6.820 multiply_cannon_sync_h2d 1332 9.7 4.847 5.855 4.847 5.855 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.078 5.287 arnoldi_extremal 4 6.8 0.000 0.000 4.718 4.744 arnoldi_normal_ev 4 7.8 0.001 0.005 4.718 4.743 build_subspace 16 8.4 0.014 0.021 4.459 4.462 ls_scf_post 1 4.0 0.000 0.000 3.499 3.504 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.176 3.414 ls_scf_store_result 1 5.0 0.000 0.000 3.225 3.322 dbcsr_matrix_vector_mult_local 304 10.0 2.731 3.207 2.733 3.209 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.247 3.017 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.629 2.719 make_images_pack 222 9.7 2.020 2.378 2.022 2.380 mp_allgather_i34 111 8.7 1.031 2.320 1.031 2.320 dbcsr_sort_data 436 11.2 1.821 2.026 1.821 2.026 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.894 1.896 rebuild_ks_matrix 3 7.3 0.000 0.000 1.881 1.884 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.881 1.884 dbcsr_data_new 4174 10.1 1.608 1.859 1.608 1.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.401000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 2.715062E+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 0.038 0.078 92.955 92.972 qs_energies 1 2.0 0.000 0.000 92.346 92.364 ls_scf 1 3.0 0.000 0.000 90.951 90.972 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.618 75.937 ls_scf_main 1 4.0 0.000 0.000 56.847 56.852 multiply_cannon 111 7.7 0.036 0.076 52.263 56.223 multiply_cannon_loop 111 8.7 0.100 0.106 48.616 52.525 density_matrix_trs4 2 5.0 0.002 0.003 50.884 51.090 mp_waitall_1 7281 11.0 22.576 32.556 22.576 32.556 ls_scf_init_scf 1 4.0 0.000 0.000 30.507 30.510 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.288 29.375 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.916 26.935 multiply_cannon_multrec 888 9.7 12.637 15.468 21.188 24.594 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.456 22.160 make_m2s 222 7.7 0.006 0.007 16.586 17.938 make_images 222 8.7 1.966 2.279 16.548 17.899 make_images_data 222 9.7 0.003 0.004 9.224 10.271 hybrid_alltoall_any 227 10.6 0.623 2.877 8.850 10.242 dbcsr_mm_accdrv_process 3754 10.4 0.253 0.415 8.055 9.252 dbcsr_mm_accdrv_process_sort 3754 11.4 7.684 8.837 7.684 8.837 mp_sum_l 807 5.4 5.207 8.763 5.207 8.763 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.457 7.174 multiply_cannon_sync_h2d 888 9.7 6.094 7.165 6.094 7.165 mp_irecv_dv 2335 11.1 2.442 7.134 2.442 7.134 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.923 6.643 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.520 6.364 arnoldi_extremal 4 6.8 0.000 0.000 5.138 5.161 arnoldi_normal_ev 4 7.8 0.001 0.005 5.138 5.161 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.936 5.160 build_subspace 16 8.4 0.014 0.020 4.834 4.839 calculate_norms 1584 9.8 4.283 4.684 4.283 4.684 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.458 3.783 mp_allgather_i34 111 8.7 1.491 3.774 1.491 3.774 ls_scf_post 1 4.0 0.000 0.000 3.596 3.616 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.581 3.007 3.583 ls_scf_store_result 1 5.0 0.000 0.000 3.288 3.377 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.831 2.934 dbcsr_sort_data 325 11.1 1.869 2.126 1.869 2.126 make_images_pack 222 9.7 1.815 2.120 1.818 2.123 make_images_sizes 222 9.7 0.000 0.000 1.061 2.110 mp_alltoall_i44 222 10.7 1.061 2.110 1.061 2.110 dbcsr_data_release 9322 10.9 1.341 2.056 1.341 2.056 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.922 1.924 rebuild_ks_matrix 3 7.3 0.000 0.000 1.904 1.906 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.007 1.904 1.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.972000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2170.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 3.294917E+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 0.047 0.096 97.664 97.666 qs_energies 1 2.0 0.000 0.000 96.944 96.952 ls_scf 1 3.0 0.002 0.012 95.276 95.282 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.516 78.730 ls_scf_main 1 4.0 0.002 0.048 58.981 58.983 multiply_cannon 111 7.7 0.046 0.108 51.695 55.863 density_matrix_trs4 2 5.0 0.002 0.003 52.820 52.959 multiply_cannon_loop 111 8.7 0.115 0.127 46.661 49.596 ls_scf_init_scf 1 4.0 0.000 0.001 32.962 32.964 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.329 31.385 mp_waitall_1 6369 11.0 22.955 29.754 22.955 29.754 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.839 28.855 multiply_cannon_multrec 1332 9.7 14.171 17.265 22.005 24.694 make_m2s 222 7.7 0.007 0.007 21.163 22.560 make_images 222 8.7 3.132 3.605 21.113 22.513 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.566 16.626 make_images_data 222 9.7 0.004 0.004 11.879 13.534 hybrid_alltoall_any 227 10.6 0.796 3.824 11.231 12.849 dbcsr_mm_accdrv_process 3641 10.4 0.220 0.399 7.485 8.990 dbcsr_mm_accdrv_process_sort 3641 11.4 7.112 8.579 7.112 8.579 mp_sum_l 807 5.4 4.129 7.537 4.129 7.537 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.083 6.039 multiply_cannon_sync_h2d 1332 9.7 5.535 5.999 5.535 5.999 mp_irecv_dv 3229 10.9 2.061 5.959 2.061 5.959 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.127 5.880 arnoldi_extremal 4 6.8 0.000 0.000 5.220 5.235 arnoldi_normal_ev 4 7.8 0.001 0.004 5.220 5.235 build_subspace 16 8.4 0.014 0.021 4.880 4.887 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.533 4.627 calculate_norms 2376 9.8 4.194 4.505 4.194 4.505 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.341 4.434 mp_allgather_i34 111 8.7 2.162 4.347 2.162 4.347 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.577 3.880 dbcsr_matrix_vector_mult_local 304 10.0 3.162 3.662 3.164 3.664 dbcsr_sort_data 658 11.4 3.061 3.538 3.061 3.538 ls_scf_post 1 4.0 0.003 0.054 3.331 3.340 dbcsr_special_finalize 555 9.7 0.006 0.007 2.797 3.227 dbcsr_merge_single_wm 555 10.7 0.530 0.657 2.788 3.219 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.059 3.131 ls_scf_store_result 1 5.0 0.000 0.000 2.965 3.033 dbcsr_data_release 10477 10.7 1.577 2.468 1.577 2.468 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.134 2.135 rebuild_ks_matrix 3 7.3 0.000 0.000 2.111 2.112 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.018 2.110 2.112 dbcsr_finalize 304 7.8 0.049 0.061 1.804 2.060 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.666000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 4.623114E+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 0.042 0.060 98.498 98.499 qs_energies 1 2.0 0.000 0.000 97.730 97.735 ls_scf 1 3.0 0.000 0.000 95.796 95.801 dbcsr_multiply_generic 111 6.7 0.017 0.019 77.085 77.326 ls_scf_main 1 4.0 0.000 0.000 61.813 61.814 multiply_cannon 111 7.7 0.106 0.167 54.599 59.444 density_matrix_trs4 2 5.0 0.002 0.003 54.475 54.559 multiply_cannon_loop 111 8.7 0.069 0.078 50.027 52.607 mp_waitall_1 5436 11.0 25.784 32.404 25.784 32.404 ls_scf_init_scf 1 4.0 0.000 0.000 30.425 30.427 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.106 29.146 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.972 26.986 multiply_cannon_multrec 444 9.7 13.875 16.354 20.900 22.414 make_m2s 222 7.7 0.004 0.005 17.480 20.066 make_images 222 8.7 3.711 4.414 17.418 20.005 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.854 15.442 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.863 14.312 make_images_data 222 9.7 0.003 0.004 9.871 12.231 hybrid_alltoall_any 227 10.6 0.793 3.775 9.566 12.005 dbcsr_mm_accdrv_process 3003 10.4 0.164 0.342 6.729 7.845 dbcsr_mm_accdrv_process_sort 3003 11.4 6.415 7.502 6.415 7.502 multiply_cannon_sync_h2d 444 9.7 6.520 7.236 6.520 7.236 mp_allgather_i34 111 8.7 2.808 6.999 2.808 6.999 arnoldi_extremal 4 6.8 0.000 0.000 5.814 5.830 arnoldi_normal_ev 4 7.8 0.001 0.004 5.814 5.830 build_subspace 16 8.4 0.015 0.020 5.429 5.438 mp_sum_l 807 5.4 3.052 4.991 3.052 4.991 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.574 4.736 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.193 4.351 dbcsr_matrix_vector_mult_local 304 10.0 3.657 4.127 3.659 4.130 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.703 3.998 mp_irecv_dv 1241 11.2 1.684 3.973 1.684 3.973 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.713 3.829 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.143 3.753 calculate_norms 792 9.8 3.552 3.716 3.552 3.716 ls_scf_post 1 4.0 0.000 0.000 3.558 3.563 ls_scf_store_result 1 5.0 0.000 0.000 3.337 3.380 make_images_sizes 222 9.7 0.000 0.000 0.977 3.325 mp_alltoall_i44 222 10.7 0.976 3.324 0.976 3.324 dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.260 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.222 2.223 rebuild_ks_matrix 3 7.3 0.000 0.000 2.188 2.189 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.188 2.189 dbcsr_merge_all 275 8.9 0.472 0.523 2.048 2.088 dbcsr_data_release 10123 10.8 1.327 1.999 1.327 1.999 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.499000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3688.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d252d28fedc17ba033b752eb2cc03dab9d1c5f3c_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 8.723870E+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 0.079 0.099 108.235 108.236 qs_energies 1 2.0 0.000 0.000 106.845 106.858 ls_scf 1 3.0 0.000 0.000 103.899 103.911 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.359 77.493 ls_scf_main 1 4.0 0.000 0.000 66.101 66.102 density_matrix_trs4 2 5.0 0.002 0.003 56.748 56.811 multiply_cannon 111 7.7 0.121 0.199 49.897 51.807 multiply_cannon_loop 111 8.7 0.067 0.069 46.436 47.465 ls_scf_init_scf 1 4.0 0.000 0.000 34.077 34.077 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.413 32.428 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.589 29.600 mp_waitall_1 4527 11.1 22.155 26.071 22.155 26.071 make_m2s 222 7.7 0.005 0.005 23.783 24.766 make_images 222 8.7 4.592 4.980 23.677 24.658 multiply_cannon_multrec 444 9.7 17.855 18.576 22.455 23.079 hybrid_alltoall_any 227 10.6 1.662 3.649 12.838 15.462 make_images_data 222 9.7 0.003 0.003 13.033 15.460 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.530 11.153 multiply_cannon_sync_h2d 444 9.7 8.845 8.886 8.845 8.886 arnoldi_extremal 4 6.8 0.000 0.000 7.245 7.254 arnoldi_normal_ev 4 7.8 0.002 0.008 7.245 7.254 build_subspace 16 8.4 0.026 0.036 6.708 6.721 dbcsr_matrix_vector_mult 304 9.0 0.017 0.032 5.382 5.522 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.318 5.405 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.016 5.276 dbcsr_matrix_vector_mult_local 304 10.0 4.956 5.265 4.958 5.267 dbcsr_mm_accdrv_process 1814 10.4 0.206 0.320 4.434 4.605 dbcsr_mm_accdrv_process_sort 1814 11.4 4.124 4.282 4.124 4.282 ls_scf_post 1 4.0 0.000 0.000 3.721 3.734 mp_allgather_i34 111 8.7 1.117 3.536 1.117 3.536 make_images_sizes 222 9.7 0.000 0.000 1.422 3.442 mp_alltoall_i44 222 10.7 1.422 3.441 1.422 3.441 ls_scf_store_result 1 5.0 0.000 0.000 3.413 3.427 calculate_norms 792 9.8 3.241 3.273 3.241 3.273 dbcsr_finalize 304 7.8 0.082 0.090 3.093 3.162 dbcsr_merge_all 275 8.9 0.892 0.918 2.878 2.942 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.916 2.916 dbcsr_complete_redistribute 5 7.6 1.437 1.464 2.772 2.881 dbcsr_data_release 12724 10.6 2.336 2.843 2.336 2.843 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.618 2.620 rebuild_ks_matrix 3 7.3 0.000 0.000 2.553 2.554 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.553 2.554 matrix_ls_to_qs 2 6.0 0.000 0.000 2.418 2.541 dbcsr_sort_data 325 11.1 2.444 2.498 2.444 2.498 dbcsr_new_transposed 4 7.5 0.243 0.251 2.273 2.279 dbcsr_frobenius_norm 74 6.6 2.057 2.131 2.194 2.229 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.200 dbcsr_add_anytype 103 7.2 0.860 0.891 2.133 2.200 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.236000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6893.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: d252d28fedc17ba033b752eb2cc03dab9d1c5f3c Summary: empty Status: OK