=== 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: 0716bbde8c086a57c1e7e8029bde59e6588e6cd3 ################# 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 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/01 job id: 45223121 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/02 job id: 45223122 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/03 job id: 45223123 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/04 job id: 45223124 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/05 job id: 45223125 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/06 job id: 45223126 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/07 job id: 45223127 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/08 job id: 45223128 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/09 job id: 45223129 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/10 job id: 45223130 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/11 job id: 45223131 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/12 job id: 45223132 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/13 job id: 45223133 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/14 job id: 45223134 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/15 job id: 45223135 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/16 job id: 45223138 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/17 job id: 45223139 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/18 job id: 45223141 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/19 job id: 45223142 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/20 job id: 45223143 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/21 job id: 45223144 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/22 job id: 45223145 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/23 job id: 45223147 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/24 job id: 45223148 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/25 job id: 45223149 --- 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/26 job id: 45223150 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/27 job id: 45223152 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.035 135.294 135.295 farming_run 1 2.0 134.760 134.800 135.265 135.268 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.468490E+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 231 1098811. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.028 116.015 116.016 qs_energies 1 2.0 0.000 0.000 115.789 115.793 mp2_main 1 3.0 0.000 0.000 113.388 113.392 mp2_gpw_main 1 4.0 0.019 0.026 112.333 112.337 mp2_ri_gpw_compute_in 1 5.0 0.172 0.176 93.346 93.489 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.419 55.559 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.170 41.717 46.712 get_2c_integrals 1 6.0 0.000 0.000 37.222 37.753 integrate_v_rspace 273 8.0 0.438 0.451 25.074 29.713 pw_transfer 6555 10.6 0.373 0.398 27.396 27.702 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.066 26.252 grid_integrate_task_list 273 9.0 20.892 25.983 20.892 25.983 fft_wrap_pw1pw2_100 2178 12.4 1.200 1.362 23.570 23.790 compute_2c_integrals 1 7.0 0.002 0.003 19.625 19.626 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.870 19.319 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.425 18.867 19.318 rpa_ri_compute_en 1 5.0 0.001 0.002 18.880 18.992 cp_fm_cholesky_decompose 12 8.2 17.624 18.154 17.624 18.154 cholesky_decomp 1 7.0 0.000 0.000 16.441 16.972 fft3d_s 5443 13.4 16.126 16.288 16.149 16.310 ao_to_mo_and_store_B_mult_1 272 7.0 10.867 15.593 10.867 15.593 calculate_wavefunction 272 8.0 5.463 5.535 12.572 13.209 rpa_num_int 1 6.0 0.000 0.001 10.683 10.683 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.653 10.671 calc_mat_Q 8 8.0 0.000 0.000 9.416 9.506 contract_S_to_Q 8 9.0 0.000 0.000 8.838 8.927 calc_potential_gpw 544 9.5 0.005 0.006 8.167 8.648 parallel_gemm_fm 14 9.1 0.000 0.000 8.420 8.498 parallel_gemm_fm_cosma 14 10.1 8.419 8.498 8.419 8.498 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.197 8.493 potential_pw2rs 545 10.0 0.107 0.110 7.743 8.394 create_integ_mat 1 6.0 0.022 0.028 7.957 7.957 collocate_single_gaussian 272 10.0 0.040 0.042 7.482 7.779 array2fm 1 7.0 0.000 0.000 6.832 7.340 pw_scatter_s 2720 13.7 4.411 4.606 4.411 4.606 pw_gather_s 2722 13.2 3.901 4.367 3.901 4.367 array2fm_buffer_send 1 8.0 3.040 3.196 3.040 3.196 pw_poisson_solve 545 10.5 1.124 1.169 2.161 2.373 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.333886, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2739.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.038 397.828 397.830 farming_run 1 2.0 397.071 397.081 397.784 397.787 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.225032E+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 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 2368424. 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 0.016 0.036 209.850 209.851 qs_energies 1 2.0 0.000 0.000 209.623 209.629 scf_env_do_scf 1 3.0 0.000 0.000 106.471 106.471 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.550 105.559 rebuild_ks_matrix 4 6.0 0.000 0.000 105.549 105.558 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.063 105.549 105.558 hfx_ks_matrix 4 8.0 0.001 0.001 105.141 105.144 integrate_four_center 4 9.0 0.145 0.460 105.140 105.144 mp2_main 1 3.0 0.000 0.000 102.826 102.833 mp2_gpw_main 1 4.0 0.032 0.044 101.874 101.883 integrate_four_center_main 4 10.0 0.086 0.508 96.782 99.148 integrate_four_center_bin 262 11.0 96.696 99.090 96.696 99.090 init_scf_loop 1 4.0 0.000 0.000 91.954 91.955 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.841 75.890 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.459 55.507 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.163 42.003 47.295 integrate_v_rspace 95 8.0 0.400 0.583 28.395 33.511 pw_transfer 2240 10.6 0.144 0.163 29.925 30.437 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.936 29.476 grid_integrate_task_list 95 9.0 23.669 28.984 23.669 28.984 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.883 28.612 ao_to_mo_and_store_B_mult_1 91 7.0 10.767 28.504 10.767 28.504 fft_wrap_pw1pw2_100 730 12.4 1.277 1.477 26.639 27.153 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.854 1.914 25.189 25.199 get_2c_integrals 1 6.0 0.000 0.000 20.295 20.318 compute_2c_integrals 1 7.0 0.003 0.003 19.272 19.274 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.847 19.140 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.876 18.845 19.140 fft3d_s 1823 13.4 18.419 18.776 18.432 18.789 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.514 14.514 calculate_wavefunction 91 8.0 2.023 2.060 9.745 9.998 potential_pw2rs 186 10.0 0.034 0.035 8.641 9.258 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.584 8.690 9.178 mp2_ri_gpw_compute_en_comm 22 7.0 0.488 0.508 8.251 8.692 local_gemm 172 8.0 8.134 8.615 8.134 8.615 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.232 8.552 calc_potential_gpw 182 9.5 0.002 0.002 7.912 8.164 collocate_single_gaussian 91 10.0 0.017 0.019 7.885 8.098 mp_sendrecv_dm3 2068 8.0 6.315 6.737 6.315 6.737 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.433 6.347 6.433 pw_gather_s 912 13.2 4.912 5.530 4.912 5.530 mp_sync 37 10.5 3.035 5.173 3.035 5.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.880465, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.268608E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 578641. 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 0.023 0.055 50.898 50.900 qs_mol_dyn_low 1 2.0 0.004 0.010 50.506 50.515 qs_forces 11 3.9 0.003 0.004 50.430 50.432 qs_energies 11 4.9 0.002 0.013 48.900 48.906 scf_env_do_scf 11 5.9 0.002 0.016 42.417 42.417 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 40.177 40.180 dbcsr_multiply_generic 2286 12.5 0.091 0.098 29.641 29.964 qs_scf_new_mos 108 7.5 0.000 0.001 29.258 29.556 qs_scf_loop_do_ot 108 8.5 0.001 0.001 29.258 29.555 ot_scf_mini 108 9.5 0.002 0.005 27.769 27.945 multiply_cannon 2286 13.5 0.188 0.194 24.399 25.654 multiply_cannon_loop 2286 14.5 1.439 1.513 23.584 24.902 velocity_verlet 10 3.0 0.002 0.007 23.777 23.778 ot_mini 108 10.5 0.001 0.005 15.937 16.196 qs_ot_get_derivative 108 11.5 0.001 0.002 13.261 13.442 mp_waitall_1 245248 16.5 6.399 12.610 6.399 12.610 multiply_cannon_multrec 54864 15.5 4.533 6.929 7.917 11.504 multiply_cannon_metrocomm3 54864 15.5 0.071 0.076 4.525 11.251 rebuild_ks_matrix 119 8.3 0.000 0.000 8.420 8.552 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.025 8.420 8.551 qs_ot_get_p 119 10.4 0.001 0.001 7.664 7.914 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.437 7.557 multiply_cannon_sync_h2d 54864 15.5 6.324 6.841 6.324 6.841 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.274 5.305 init_scf_run 11 5.9 0.000 0.001 5.052 5.053 scf_env_initial_rho_setup 11 6.9 0.001 0.003 5.052 5.053 sum_up_and_integrate 119 10.3 0.012 0.014 4.953 4.960 integrate_v_rspace 119 11.3 0.003 0.003 4.941 4.950 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.410 4.851 qs_rho_update_rho_low 119 7.7 0.001 0.002 4.690 4.836 calculate_rho_elec 119 8.7 0.012 0.017 4.689 4.836 mp_sum_l 7207 12.9 3.014 4.750 3.014 4.750 dbcsr_mm_accdrv_process 76910 16.1 1.035 1.673 3.304 4.647 cp_dbcsr_syevd 50 12.0 0.002 0.002 4.605 4.605 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.373 4.456 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.323 4.324 cp_fm_redistribute_end 50 14.0 2.202 4.282 2.213 4.287 cp_fm_diag_elpa_base 50 14.0 2.066 4.151 2.071 4.160 rs_pw_transfer 974 11.9 0.011 0.013 3.297 3.494 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.867 3.057 apply_single 119 13.6 0.000 0.000 2.867 3.057 calculate_dm_sparse 119 9.5 0.000 0.001 2.800 2.947 density_rs2pw 119 9.7 0.004 0.007 2.755 2.930 jit_kernel_multiply 13 15.8 2.213 2.888 2.213 2.888 calculate_first_density_matrix 1 7.0 0.000 0.003 2.858 2.863 ot_diis_step 108 11.5 0.006 0.009 2.567 2.568 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.462 2.465 pw_transfer 1439 11.6 0.053 0.058 2.269 2.373 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.192 2.300 potential_pw2rs 119 12.3 0.004 0.004 2.245 2.281 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.192 2.239 init_scf_loop 11 6.9 0.001 0.007 2.212 2.212 acc_transpose_blocks 54864 15.5 0.210 0.234 1.690 2.156 grid_integrate_task_list 119 12.3 2.026 2.112 2.026 2.112 wfi_extrapolate 11 7.9 0.001 0.001 2.101 2.101 fft3d_ps 1201 14.6 0.371 0.482 1.964 2.066 make_m2s 4572 13.5 0.054 0.056 1.950 2.015 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 0.954 1.977 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.928 1.963 make_images 4572 14.5 0.133 0.138 1.867 1.931 fft_wrap_pw1pw2_140 487 13.2 0.081 0.095 1.682 1.789 mp_sum_d 4135 12.0 1.051 1.748 1.051 1.748 mp_waitany 12084 13.8 1.349 1.614 1.349 1.614 mp_alltoall_d11v 2130 13.8 1.384 1.602 1.384 1.602 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.479 1.490 grid_collocate_task_list 119 9.7 1.294 1.356 1.294 1.356 acc_transpose_blocks_kernels 54864 16.5 0.228 0.354 0.818 1.112 prepare_preconditioner 11 7.9 0.000 0.000 1.073 1.105 make_preconditioner 11 8.9 0.000 0.003 1.073 1.105 mp_alltoall_z22v 1201 16.6 1.009 1.096 1.009 1.096 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.041 1.055 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.010 1.048 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.900000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 489.947136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1925105. 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 0.016 0.027 40.445 40.445 qs_mol_dyn_low 1 2.0 0.003 0.003 40.206 40.215 qs_forces 11 3.9 0.002 0.003 40.140 40.141 qs_energies 11 4.9 0.001 0.001 38.411 38.415 scf_env_do_scf 11 5.9 0.000 0.001 33.192 33.193 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.534 30.535 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.720 22.111 qs_scf_new_mos 108 7.5 0.001 0.001 20.781 21.023 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.780 21.022 ot_scf_mini 108 9.5 0.002 0.003 19.877 20.053 velocity_verlet 10 3.0 0.001 0.002 19.025 19.026 multiply_cannon 2286 13.5 0.208 0.215 16.487 18.045 multiply_cannon_loop 2286 14.5 0.897 0.974 15.319 16.853 ot_mini 108 10.5 0.001 0.001 12.083 12.321 mp_waitall_1 200699 16.5 5.960 11.195 5.960 11.195 qs_ot_get_derivative 108 11.5 0.001 0.001 9.600 9.778 multiply_cannon_metrocomm3 27432 15.5 0.067 0.071 4.213 9.668 multiply_cannon_multrec 27432 15.5 1.966 4.379 5.964 8.799 rebuild_ks_matrix 119 8.3 0.000 0.000 7.524 7.657 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.523 7.657 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.659 6.780 dbcsr_mm_accdrv_process 47894 16.0 3.059 5.332 3.928 5.777 qs_ot_get_p 119 10.4 0.001 0.001 4.856 5.087 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.705 4.555 sum_up_and_integrate 119 10.3 0.024 0.027 4.478 4.484 integrate_v_rspace 119 11.3 0.002 0.003 4.454 4.461 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.119 4.157 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.067 4.157 calculate_rho_elec 119 8.7 0.021 0.024 4.119 4.156 apply_single 119 13.6 0.000 0.000 3.067 4.156 mp_sum_l 7207 12.9 2.145 4.143 2.145 4.143 init_scf_run 11 5.9 0.000 0.001 4.002 4.002 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.002 4.002 rs_pw_transfer 974 11.9 0.010 0.011 2.982 3.424 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.310 3.333 density_rs2pw 119 9.7 0.004 0.004 2.435 2.903 make_m2s 4572 13.5 0.052 0.054 2.643 2.897 multiply_cannon_sync_h2d 27432 15.5 2.191 2.870 2.191 2.870 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.859 2.860 make_images 4572 14.5 0.200 0.237 2.555 2.807 init_scf_loop 11 6.9 0.000 0.000 2.629 2.630 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.458 2.459 ot_diis_step 108 11.5 0.010 0.011 2.429 2.430 cp_fm_redistribute_end 50 14.0 1.241 2.417 1.245 2.420 calculate_first_density_matrix 1 7.0 0.000 0.000 2.387 2.389 cp_fm_diag_elpa_base 50 14.0 1.139 2.307 1.169 2.356 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.238 2.329 jit_kernel_multiply 11 16.2 0.816 2.215 0.816 2.215 calculate_dm_sparse 119 9.5 0.000 0.001 2.136 2.214 potential_pw2rs 119 12.3 0.006 0.006 2.188 2.206 pw_transfer 1439 11.6 0.065 0.073 2.150 2.205 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.058 2.116 grid_integrate_task_list 119 12.3 1.832 1.922 1.832 1.922 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.917 1.919 fft3d_ps 1201 14.6 0.516 0.568 1.761 1.814 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.689 1.729 prepare_preconditioner 11 7.9 0.000 0.000 1.692 1.718 make_preconditioner 11 8.9 0.000 0.000 1.692 1.718 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.588 1.645 make_images_data 4572 15.5 0.045 0.051 1.185 1.645 fft_wrap_pw1pw2_140 487 13.2 0.078 0.085 1.557 1.610 wfi_extrapolate 11 7.9 0.001 0.001 1.555 1.555 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.034 1.484 acc_transpose_blocks 27432 15.5 0.107 0.112 1.177 1.469 mp_alltoall_d11v 2130 13.8 1.291 1.443 1.291 1.443 mp_allgather_i34 2286 14.5 0.613 1.407 0.613 1.407 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.349 1.357 grid_collocate_task_list 119 9.7 1.229 1.356 1.229 1.356 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.204 1.248 mp_sum_d 4135 12.0 0.594 1.045 0.594 1.045 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.145 0.539 0.993 mp_waitany 5720 13.7 0.518 0.988 0.518 0.988 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.925 0.939 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.932 0.933 mp_alltoall_z22v 1201 16.6 0.801 0.913 0.801 0.913 make_images_sizes 4572 15.5 0.005 0.005 0.650 0.901 mp_alltoall_i44 4572 16.5 0.645 0.896 0.645 0.896 rs_pw_transfer_PW2RS_50 119 14.3 0.587 0.606 0.814 0.882 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.649 0.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.445000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.710444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 526.319616E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 2761479. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.042 34.383 34.384 qs_mol_dyn_low 1 2.0 0.003 0.004 34.060 34.068 qs_forces 11 3.9 0.004 0.017 33.988 33.989 qs_energies 11 4.9 0.002 0.007 32.347 32.351 scf_env_do_scf 11 5.9 0.001 0.002 27.348 27.348 scf_env_do_scf_inner_loop 108 6.5 0.004 0.012 24.479 24.480 dbcsr_multiply_generic 2286 12.5 0.095 0.102 16.872 16.993 velocity_verlet 10 3.0 0.001 0.002 16.422 16.424 qs_scf_new_mos 108 7.5 0.001 0.001 15.701 15.715 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.701 15.714 ot_scf_mini 108 9.5 0.002 0.003 14.956 14.966 multiply_cannon 2286 13.5 0.196 0.203 13.240 14.115 multiply_cannon_loop 2286 14.5 0.632 0.663 12.398 13.318 ot_mini 108 10.5 0.001 0.001 9.078 9.090 qs_ot_get_derivative 108 11.5 0.001 0.001 7.551 7.561 multiply_cannon_multrec 18288 15.5 1.939 2.975 6.860 7.232 rebuild_ks_matrix 119 8.3 0.000 0.000 6.765 6.790 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.765 6.790 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.980 5.999 dbcsr_mm_accdrv_process 38222 16.0 3.904 5.198 4.836 5.755 sum_up_and_integrate 119 10.3 0.031 0.032 4.275 4.280 integrate_v_rspace 119 11.3 0.003 0.003 4.244 4.253 mp_waitall_1 158411 16.6 2.991 4.159 2.991 4.159 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.806 3.820 calculate_rho_elec 119 8.7 0.031 0.032 3.806 3.820 init_scf_run 11 5.9 0.000 0.001 3.753 3.753 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.752 3.753 qs_ot_get_p 119 10.4 0.001 0.001 3.639 3.662 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.879 3.498 rs_pw_transfer 974 11.9 0.009 0.010 2.671 2.890 init_scf_loop 11 6.9 0.002 0.008 2.845 2.846 density_rs2pw 119 9.7 0.004 0.005 2.303 2.550 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.537 2.469 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.461 2.469 calculate_first_density_matrix 1 7.0 0.001 0.003 2.391 2.392 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.049 2.363 apply_single 119 13.6 0.000 0.000 2.049 2.363 pw_transfer 1439 11.6 0.066 0.071 2.186 2.215 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.179 2.180 jit_kernel_multiply 11 16.0 0.881 2.125 0.881 2.125 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.092 2.125 make_m2s 4572 13.5 0.044 0.045 2.014 2.119 make_images 4572 14.5 0.190 0.203 1.929 2.034 potential_pw2rs 119 12.3 0.007 0.008 2.014 2.024 prepare_preconditioner 11 7.9 0.000 0.001 1.987 1.991 make_preconditioner 11 8.9 0.000 0.001 1.987 1.991 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.830 1.915 grid_integrate_task_list 119 12.3 1.799 1.908 1.799 1.908 calculate_dm_sparse 119 9.5 0.000 0.001 1.895 1.903 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.884 1.895 cp_fm_diag_elpa_base 50 14.0 1.859 1.871 1.882 1.893 fft3d_ps 1201 14.6 0.529 0.548 1.772 1.806 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.791 1.793 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.635 1.642 mp_sum_l 7207 12.9 1.243 1.636 1.243 1.636 fft_wrap_pw1pw2_140 487 13.2 0.089 0.095 1.593 1.620 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.599 1.608 ot_diis_step 108 11.5 0.011 0.011 1.499 1.499 multiply_cannon_sync_h2d 18288 15.5 1.345 1.491 1.345 1.491 grid_collocate_task_list 119 9.7 1.214 1.347 1.214 1.347 acc_transpose_blocks 18288 15.5 0.075 0.077 1.266 1.294 wfi_extrapolate 11 7.9 0.001 0.001 1.280 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.249 1.257 make_images_data 4572 15.5 0.045 0.048 0.921 1.067 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.993 0.993 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.932 0.965 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.800 0.958 mp_alltoall_d11v 2130 13.8 0.799 0.946 0.799 0.946 mp_alltoall_z22v 1201 16.6 0.806 0.946 0.806 0.946 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.860 0.865 cp_fm_cholesky_invert 11 10.9 0.843 0.849 0.843 0.849 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.827 0.849 mp_waitany 9880 13.7 0.553 0.799 0.553 0.799 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.125 0.541 0.784 mp_allgather_i34 2286 14.5 0.304 0.726 0.304 0.726 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.654 0.711 dbcsr_complete_redistribute 329 12.2 0.098 0.117 0.577 0.692 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.384000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=498.545455, yerr=3.394210 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 555.069440E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.032 37.351 37.353 qs_mol_dyn_low 1 2.0 0.003 0.003 37.104 37.113 qs_forces 11 3.9 0.002 0.002 37.042 37.042 qs_energies 11 4.9 0.002 0.010 35.274 35.280 scf_env_do_scf 11 5.9 0.001 0.001 30.030 30.031 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.310 26.310 velocity_verlet 10 3.0 0.001 0.002 18.875 18.877 dbcsr_multiply_generic 2286 12.5 0.100 0.103 18.606 18.729 qs_scf_new_mos 108 7.5 0.001 0.001 17.251 17.311 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.250 17.310 ot_scf_mini 108 9.5 0.002 0.003 16.299 16.360 multiply_cannon 2286 13.5 0.226 0.263 14.568 15.096 multiply_cannon_loop 2286 14.5 0.937 0.972 13.535 13.895 ot_mini 108 10.5 0.001 0.001 9.674 9.738 multiply_cannon_multrec 27432 15.5 2.365 3.041 8.704 9.088 qs_ot_get_derivative 108 11.5 0.001 0.001 7.838 7.898 dbcsr_mm_accdrv_process 47916 15.9 5.226 6.792 6.243 7.464 rebuild_ks_matrix 119 8.3 0.000 0.000 6.926 6.985 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.926 6.984 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.155 6.207 sum_up_and_integrate 119 10.3 0.036 0.038 4.092 4.100 integrate_v_rspace 119 11.3 0.003 0.003 4.056 4.064 qs_ot_get_p 119 10.4 0.001 0.001 3.959 4.037 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.914 3.945 calculate_rho_elec 119 8.7 0.040 0.046 3.913 3.944 init_scf_run 11 5.9 0.000 0.001 3.833 3.833 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.833 3.833 init_scf_loop 11 6.9 0.001 0.005 3.695 3.695 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.838 3.309 prepare_preconditioner 11 7.9 0.000 0.000 2.794 2.801 make_preconditioner 11 8.9 0.000 0.001 2.794 2.801 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.396 2.723 mp_waitall_1 137007 16.6 2.073 2.644 2.073 2.644 rs_pw_transfer 974 11.9 0.009 0.010 2.420 2.614 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.165 2.609 apply_single 119 13.6 0.000 0.000 2.165 2.609 make_m2s 4572 13.5 0.054 0.056 2.445 2.534 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.518 2.530 density_rs2pw 119 9.7 0.004 0.005 2.308 2.488 make_images 4572 14.5 0.270 0.334 2.338 2.424 calculate_first_density_matrix 1 7.0 0.000 0.002 2.336 2.338 pw_transfer 1439 11.6 0.066 0.072 2.283 2.322 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.190 2.233 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.176 2.177 calculate_dm_sparse 119 9.5 0.000 0.000 2.100 2.154 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.061 2.093 jit_kernel_multiply 10 16.0 0.956 1.922 0.956 1.922 grid_integrate_task_list 119 12.3 1.816 1.916 1.816 1.916 fft3d_ps 1201 14.6 0.563 0.614 1.863 1.900 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.866 1.878 cp_fm_diag_elpa_base 50 14.0 1.829 1.850 1.864 1.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.860 1.862 potential_pw2rs 119 12.3 0.008 0.009 1.826 1.831 fft_wrap_pw1pw2_140 487 13.2 0.088 0.094 1.754 1.800 ot_diis_step 108 11.5 0.012 0.012 1.795 1.795 mp_sum_l 7207 12.9 1.178 1.724 1.178 1.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.658 1.675 acc_transpose_blocks 27432 15.5 0.112 0.115 1.472 1.508 wfi_extrapolate 11 7.9 0.001 0.001 1.433 1.433 grid_collocate_task_list 119 9.7 1.222 1.360 1.222 1.360 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.755 1.304 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.273 1.284 cp_fm_upper_to_full 72 14.2 0.826 1.173 0.826 1.173 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.146 1.161 dbcsr_complete_redistribute 329 12.2 0.124 0.155 0.860 1.133 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.130 1.131 make_images_data 4572 15.5 0.045 0.049 0.996 1.103 multiply_cannon_sync_h2d 27432 15.5 0.979 1.036 0.979 1.036 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.860 1.014 mp_alltoall_d11v 2130 13.8 0.855 0.973 0.855 0.973 mp_alltoall_z22v 1201 16.6 0.884 0.924 0.884 0.924 cp_fm_cholesky_invert 11 10.9 0.903 0.907 0.903 0.907 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.612 0.876 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.847 0.872 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.872 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.863 0.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.353000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.181818, yerr=3.712832 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 600.330240E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.029 29.753 29.754 qs_mol_dyn_low 1 2.0 0.003 0.003 29.562 29.568 qs_forces 11 3.9 0.002 0.002 29.497 29.498 qs_energies 11 4.9 0.001 0.001 27.733 27.737 scf_env_do_scf 11 5.9 0.000 0.001 22.938 22.938 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.181 20.181 velocity_verlet 10 3.0 0.002 0.002 15.201 15.204 dbcsr_multiply_generic 2286 12.5 0.091 0.095 12.502 12.628 qs_scf_new_mos 108 7.5 0.001 0.001 11.770 11.796 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.770 11.795 ot_scf_mini 108 9.5 0.002 0.002 11.088 11.113 multiply_cannon 2286 13.5 0.233 0.243 9.751 10.319 multiply_cannon_loop 2286 14.5 0.328 0.338 8.799 9.018 rebuild_ks_matrix 119 8.3 0.000 0.000 6.274 6.296 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.017 6.274 6.296 ot_mini 108 10.5 0.001 0.001 6.083 6.110 multiply_cannon_multrec 9144 15.5 1.603 1.819 5.791 6.033 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.596 5.617 qs_ot_get_derivative 108 11.5 0.001 0.001 4.750 4.775 dbcsr_mm_accdrv_process 12550 15.8 3.127 3.710 4.086 4.159 sum_up_and_integrate 119 10.3 0.038 0.042 3.883 3.887 integrate_v_rspace 119 11.3 0.003 0.003 3.845 3.849 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.732 3.739 calculate_rho_elec 119 8.7 0.060 0.061 3.732 3.738 init_scf_run 11 5.9 0.000 0.001 3.341 3.341 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.341 3.341 qs_ot_get_p 119 10.4 0.001 0.001 3.172 3.202 init_scf_loop 11 6.9 0.000 0.000 2.731 2.733 mp_waitall_1 115863 16.7 1.806 2.387 1.806 2.387 pw_transfer 1439 11.6 0.066 0.070 2.297 2.308 density_rs2pw 119 9.7 0.004 0.004 2.077 2.219 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.202 2.216 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.121 2.123 calculate_first_density_matrix 1 7.0 0.000 0.000 2.101 2.102 make_m2s 4572 13.5 0.034 0.035 1.907 2.040 rs_pw_transfer 974 11.9 0.008 0.008 1.894 2.036 prepare_preconditioner 11 7.9 0.000 0.000 1.946 1.950 make_preconditioner 11 8.9 0.000 0.000 1.946 1.950 make_images 4572 14.5 0.266 0.299 1.818 1.950 grid_integrate_task_list 119 12.3 1.847 1.934 1.847 1.934 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.906 1.907 fft3d_ps 1201 14.6 0.569 0.579 1.862 1.874 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.828 1.856 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.781 1.793 calculate_dm_sparse 119 9.5 0.000 0.000 1.715 1.735 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.618 1.626 cp_fm_diag_elpa_base 50 14.0 1.590 1.609 1.616 1.624 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.600 1.620 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.589 1.591 potential_pw2rs 119 12.3 0.010 0.011 1.581 1.586 jit_kernel_multiply 8 15.6 0.922 1.457 0.922 1.457 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.403 1.411 grid_collocate_task_list 119 9.7 1.274 1.392 1.274 1.392 ot_diis_step 108 11.5 0.012 0.013 1.315 1.315 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.232 1.245 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.224 1.226 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.187 1.224 apply_single 119 13.6 0.000 0.000 1.186 1.224 wfi_extrapolate 11 7.9 0.001 0.001 1.186 1.186 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.133 1.140 make_images_data 4572 15.5 0.039 0.042 0.914 1.090 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.833 1.065 cp_fm_cholesky_invert 11 10.9 1.014 1.017 1.014 1.017 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.871 0.929 mp_alltoall_d11v 2130 13.8 0.804 0.914 0.804 0.914 acc_transpose_blocks 9144 15.5 0.037 0.038 0.904 0.913 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.806 mp_alltoall_z22v 1201 16.6 0.741 0.799 0.741 0.799 multiply_cannon_sync_h2d 9144 15.5 0.719 0.790 0.719 0.790 mp_allgather_i34 2286 14.5 0.286 0.761 0.286 0.761 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.753 0.760 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.417 0.738 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.679 0.730 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.665 0.670 yz_to_x 606 15.1 0.264 0.275 0.647 0.664 x_to_yz 595 16.2 0.276 0.289 0.635 0.642 dbcsr_complete_redistribute 329 12.2 0.166 0.179 0.601 0.630 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.754000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.909091, yerr=4.440609 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 755.396608E+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 0.016 0.037 43.286 43.287 qs_mol_dyn_low 1 2.0 0.003 0.003 43.048 43.056 qs_forces 11 3.9 0.002 0.002 42.972 42.973 qs_energies 11 4.9 0.001 0.001 40.932 40.936 scf_env_do_scf 11 5.9 0.001 0.001 35.208 35.208 scf_env_do_scf_inner_loop 108 6.5 0.004 0.011 26.949 26.951 velocity_verlet 10 3.0 0.002 0.002 24.483 24.490 dbcsr_multiply_generic 2286 12.5 0.098 0.101 17.830 18.078 qs_scf_new_mos 108 7.5 0.001 0.001 16.680 16.782 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.679 16.781 ot_scf_mini 108 9.5 0.002 0.002 15.579 15.683 multiply_cannon 2286 13.5 0.307 0.313 13.684 14.781 multiply_cannon_loop 2286 14.5 0.342 0.348 12.356 13.408 ot_mini 108 10.5 0.001 0.001 9.134 9.258 multiply_cannon_multrec 9144 15.5 3.372 4.739 8.535 8.618 init_scf_loop 11 6.9 0.000 0.000 8.227 8.232 rebuild_ks_matrix 119 8.3 0.000 0.001 7.639 7.796 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.638 7.796 prepare_preconditioner 11 7.9 0.000 0.000 7.203 7.218 make_preconditioner 11 8.9 0.000 0.000 7.203 7.218 qs_ot_get_derivative 108 11.5 0.001 0.001 7.031 7.135 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.725 7.092 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.902 7.044 dbcsr_mm_accdrv_process 12550 15.8 4.125 5.613 5.040 6.339 cp_fm_upper_to_full 72 14.2 3.208 4.630 3.208 4.630 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.487 4.497 calculate_rho_elec 119 8.7 0.118 0.121 4.487 4.496 sum_up_and_integrate 119 10.3 0.065 0.066 4.248 4.255 integrate_v_rspace 119 11.3 0.004 0.004 4.183 4.193 qs_ot_get_p 119 10.4 0.001 0.001 3.652 3.792 mp_waitall_1 94719 16.7 2.596 3.743 2.596 3.743 init_scf_run 11 5.9 0.000 0.001 3.675 3.675 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.674 3.675 pw_transfer 1439 11.6 0.068 0.069 2.988 2.995 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.564 2.994 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.890 2.897 dbcsr_complete_redistribute 329 12.2 0.286 0.293 2.068 2.884 make_m2s 4572 13.5 0.038 0.038 2.457 2.685 make_images 4572 14.5 0.352 0.381 2.336 2.563 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.723 2.542 fft3d_ps 1201 14.6 0.600 0.608 2.512 2.518 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.247 2.494 apply_single 119 13.6 0.000 0.000 2.247 2.494 density_rs2pw 119 9.7 0.004 0.004 2.395 2.415 fft_wrap_pw1pw2_140 487 13.2 0.095 0.099 2.406 2.415 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.353 2.381 mp_alltoall_i22 627 13.8 1.457 2.295 1.457 2.295 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.473 2.283 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.268 2.269 calculate_dm_sparse 119 9.5 0.000 0.000 2.233 2.250 calculate_first_density_matrix 1 7.0 0.000 0.000 2.129 2.132 grid_integrate_task_list 119 12.3 2.069 2.111 2.069 2.111 ot_diis_step 108 11.5 0.014 0.014 2.066 2.066 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.976 1.977 mp_sum_l 7207 12.9 1.147 1.859 1.147 1.859 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.780 1.834 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.820 1.820 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.771 1.772 cp_fm_cholesky_invert 11 10.9 1.678 1.683 1.678 1.683 rs_pw_transfer 974 11.9 0.009 0.009 1.639 1.670 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.641 1.641 cp_fm_diag_elpa_base 50 14.0 1.492 1.548 1.639 1.639 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.547 1.589 potential_pw2rs 119 12.3 0.014 0.014 1.581 1.585 grid_collocate_task_list 119 9.7 1.498 1.551 1.498 1.551 hybrid_alltoall_any 4725 16.4 0.088 0.148 1.212 1.520 make_images_data 4572 15.5 0.043 0.046 1.194 1.478 wfi_extrapolate 11 7.9 0.001 0.001 1.474 1.475 jit_kernel_multiply 8 15.6 0.887 1.436 0.887 1.436 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.285 1.292 mp_alltoall_d11v 2130 13.8 1.176 1.208 1.176 1.208 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.177 1.203 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.107 1.125 multiply_cannon_sync_h2d 9144 15.5 1.045 1.049 1.045 1.049 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.991 1.035 yz_to_x 606 15.1 0.459 0.472 1.019 1.031 mp_alltoall_z22v 1201 16.6 0.962 1.004 0.962 1.004 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.950 0.965 qs_create_task_list 11 7.9 0.000 0.000 0.937 0.948 generate_qs_task_list 11 8.9 0.367 0.385 0.937 0.948 acc_transpose_blocks 9144 15.5 0.038 0.038 0.922 0.935 x_to_yz 595 16.2 0.478 0.489 0.880 0.883 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.287000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.909091, yerr=11.540085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 504.688640E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.111 83.114 83.115 qs_mol_dyn_low 1 2.0 0.003 0.008 82.696 82.705 qs_forces 11 3.9 0.003 0.004 82.612 82.614 qs_energies 11 4.9 0.002 0.009 79.567 79.588 scf_env_do_scf 11 5.9 0.001 0.001 70.350 70.352 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.414 64.414 dbcsr_multiply_generic 2055 12.4 0.103 0.106 49.135 49.357 qs_scf_new_mos 99 7.5 0.000 0.001 45.950 46.044 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.950 46.044 ot_scf_mini 99 9.5 0.002 0.003 43.637 43.745 velocity_verlet 10 3.0 0.001 0.002 42.750 42.751 multiply_cannon 2055 13.4 0.184 0.189 41.433 42.276 multiply_cannon_loop 2055 14.4 1.502 1.557 40.344 41.221 ot_mini 99 10.5 0.001 0.001 24.970 25.056 qs_ot_get_derivative 99 11.5 0.001 0.002 18.264 18.346 multiply_cannon_multrec 49320 15.4 12.677 13.314 17.458 18.323 rebuild_ks_matrix 110 8.3 0.000 0.000 15.292 15.391 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.017 15.292 15.391 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.381 13.473 multiply_cannon_sync_h2d 49320 15.4 10.602 11.217 10.602 11.217 mp_waitall_1 220248 16.4 9.876 10.816 9.876 10.816 qs_ot_get_p 110 10.4 0.001 0.001 10.389 10.482 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.225 7.711 apply_single 110 13.6 0.000 0.001 7.225 7.711 sum_up_and_integrate 110 10.3 0.036 0.043 7.616 7.628 integrate_v_rspace 110 11.3 0.003 0.004 7.580 7.600 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.251 7.390 calculate_rho_elec 110 8.6 0.021 0.029 7.250 7.390 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.171 7.195 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.632 7.176 init_scf_run 11 5.9 0.000 0.001 7.003 7.003 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.003 7.003 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 5.652 6.984 ot_diis_step 99 11.5 0.006 0.006 6.554 6.554 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.380 6.381 init_scf_loop 11 6.9 0.001 0.005 5.903 5.903 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.729 5.749 cp_fm_diag_elpa_base 48 14.0 5.711 5.734 5.727 5.746 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.266 5.306 dbcsr_mm_accdrv_process 87628 16.1 1.847 1.974 4.654 4.972 rs_pw_transfer 902 11.9 0.011 0.013 4.317 4.890 density_rs2pw 110 9.6 0.004 0.006 4.001 4.547 make_m2s 4110 13.4 0.060 0.065 4.163 4.289 wfi_extrapolate 11 7.9 0.001 0.001 4.225 4.225 make_images 4110 14.4 0.177 0.189 4.067 4.196 mp_sum_l 6514 12.8 3.151 3.887 3.151 3.887 pw_transfer 1331 11.6 0.055 0.064 3.766 3.849 calculate_dm_sparse 110 9.5 0.001 0.001 3.687 3.806 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.678 3.762 prepare_preconditioner 11 7.9 0.000 0.000 3.654 3.666 make_preconditioner 11 8.9 0.000 0.001 3.654 3.666 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.605 3.610 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.390 3.432 grid_integrate_task_list 110 12.3 3.227 3.366 3.227 3.366 fft3d_ps 1111 14.6 0.778 0.881 3.207 3.283 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.198 3.233 fft_wrap_pw1pw2_140 451 13.1 0.170 0.190 3.053 3.147 potential_pw2rs 110 12.3 0.006 0.007 3.088 3.128 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.003 3.123 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.966 3.010 mp_alltoall_d11v 2046 13.8 2.337 2.867 2.337 2.867 calculate_first_density_matrix 1 7.0 0.001 0.005 2.657 2.666 jit_kernel_multiply 13 15.9 2.537 2.556 2.537 2.556 mp_waitany 14300 13.8 1.867 2.535 1.867 2.535 grid_collocate_task_list 110 9.6 2.084 2.303 2.084 2.303 acc_transpose_blocks 49320 15.4 0.202 0.214 2.018 2.090 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.055 2.073 mp_alltoall_z22v 1111 16.6 1.732 2.035 1.732 2.035 make_images_data 4110 15.4 0.042 0.045 1.869 2.018 cp_fm_cholesky_invert 11 10.9 1.966 1.970 1.966 1.970 hybrid_alltoall_any 4261 16.3 0.082 0.482 1.619 1.885 mp_sum_d 3889 11.9 1.344 1.816 1.344 1.816 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.658 1.681 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.115000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=478.727273, yerr=3.164890 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.500992E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2463018. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.033 71.758 71.759 qs_mol_dyn_low 1 2.0 0.003 0.004 71.447 71.463 qs_forces 11 3.9 0.003 0.005 71.365 71.367 qs_energies 11 4.9 0.001 0.001 67.983 67.986 scf_env_do_scf 11 5.9 0.000 0.001 59.264 59.267 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 51.173 51.173 dbcsr_multiply_generic 2055 12.4 0.113 0.116 38.096 38.319 velocity_verlet 10 3.0 0.001 0.002 37.351 37.352 qs_scf_new_mos 99 7.5 0.001 0.001 34.190 34.304 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.189 34.304 ot_scf_mini 99 9.5 0.003 0.003 32.519 32.635 multiply_cannon 2055 13.4 0.221 0.245 31.191 32.404 multiply_cannon_loop 2055 14.4 0.922 0.946 29.824 30.627 ot_mini 99 10.5 0.001 0.001 18.549 18.661 multiply_cannon_multrec 24660 15.4 7.584 9.276 13.802 15.306 rebuild_ks_matrix 110 8.3 0.000 0.000 14.187 14.266 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 14.186 14.266 qs_ot_get_derivative 99 11.5 0.001 0.001 12.681 12.796 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.509 12.576 mp_waitall_1 176588 16.5 7.958 10.316 7.958 10.316 init_scf_loop 11 6.9 0.000 0.000 8.048 8.049 multiply_cannon_sync_h2d 24660 15.4 7.030 7.953 7.030 7.953 multiply_cannon_metrocomm3 24660 15.4 0.068 0.071 5.280 7.815 qs_ot_get_p 110 10.4 0.001 0.001 7.266 7.410 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.561 7.250 apply_single 110 13.6 0.000 0.001 6.561 7.250 sum_up_and_integrate 110 10.3 0.052 0.059 6.907 6.917 integrate_v_rspace 110 11.3 0.003 0.003 6.855 6.866 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.542 6.554 calculate_rho_elec 110 8.6 0.040 0.048 6.541 6.553 dbcsr_mm_accdrv_process 52282 16.1 4.722 5.546 6.058 6.396 init_scf_run 11 5.9 0.000 0.001 6.295 6.295 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.294 6.295 prepare_preconditioner 11 7.9 0.000 0.000 5.969 5.986 make_preconditioner 11 8.9 0.000 0.000 5.969 5.986 ot_diis_step 99 11.5 0.010 0.010 5.820 5.821 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.517 5.680 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.730 5.441 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.254 5.277 make_m2s 4110 13.4 0.057 0.060 4.375 4.835 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.795 4.795 make_images 4110 14.4 0.399 0.443 4.266 4.724 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.154 4.168 cp_fm_diag_elpa_base 48 14.0 4.103 4.118 4.151 4.165 pw_transfer 1331 11.6 0.066 0.074 3.986 4.164 density_rs2pw 110 9.6 0.004 0.004 3.622 4.153 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.879 4.060 rs_pw_transfer 902 11.9 0.012 0.013 3.299 3.900 wfi_extrapolate 11 7.9 0.001 0.001 3.646 3.646 fft_wrap_pw1pw2_140 451 13.1 0.201 0.218 3.218 3.401 fft3d_ps 1111 14.6 1.106 1.329 3.230 3.395 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.299 3.353 grid_integrate_task_list 110 12.3 3.149 3.328 3.149 3.328 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.291 3.293 calculate_dm_sparse 110 9.5 0.001 0.001 3.045 3.073 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.925 2.966 make_images_data 4110 15.4 0.046 0.050 2.453 2.908 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.167 2.849 cp_fm_cholesky_invert 11 10.9 2.836 2.844 2.836 2.844 potential_pw2rs 110 12.3 0.008 0.008 2.668 2.687 mp_sum_l 6514 12.8 1.913 2.683 1.913 2.683 calculate_first_density_matrix 1 7.0 0.000 0.001 2.555 2.556 jit_kernel_multiply 13 16.4 0.982 2.498 0.982 2.498 grid_collocate_task_list 110 9.6 2.061 2.475 2.061 2.475 mp_alltoall_d11v 2046 13.8 1.914 2.276 1.914 2.276 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.989 2.011 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.905 1.907 mp_waitany 10164 13.8 1.272 1.878 1.272 1.878 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.846 1.855 mp_allgather_i34 2055 14.4 0.698 1.799 0.698 1.799 multiply_cannon_metrocomm4 22605 15.4 0.076 0.083 0.788 1.657 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.610 1.622 acc_transpose_blocks 24660 15.4 0.110 0.113 1.581 1.600 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.221 0.995 1.567 mp_alltoall_z22v 1111 16.6 1.426 1.544 1.426 1.544 dbcsr_complete_redistribute 325 12.2 0.245 0.307 1.265 1.535 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.480 cp_fm_cholesky_decompose 22 10.9 1.453 1.460 1.453 1.460 mp_irecv_dv 57340 16.2 0.663 1.440 0.663 1.440 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.759000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.727273, yerr=7.059370 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 659.554304E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.036 62.709 62.710 qs_mol_dyn_low 1 2.0 0.003 0.007 62.341 62.352 qs_forces 11 3.9 0.004 0.013 62.166 62.168 qs_energies 11 4.9 0.002 0.007 58.915 58.919 scf_env_do_scf 11 5.9 0.001 0.001 50.774 50.774 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 41.873 41.874 velocity_verlet 10 3.0 0.003 0.004 33.612 33.617 dbcsr_multiply_generic 2055 12.4 0.105 0.109 29.387 29.763 qs_scf_new_mos 99 7.5 0.001 0.001 26.375 26.501 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.375 26.500 ot_scf_mini 99 9.5 0.003 0.004 25.143 25.273 multiply_cannon 2055 13.4 0.212 0.222 22.834 24.137 multiply_cannon_loop 2055 14.4 0.612 0.626 21.600 22.680 ot_mini 99 10.5 0.001 0.001 14.307 14.439 rebuild_ks_matrix 110 8.3 0.000 0.000 12.691 12.875 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 12.691 12.874 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.196 11.356 mp_waitall_1 139946 16.5 7.701 10.677 7.701 10.677 multiply_cannon_multrec 16440 15.4 3.717 4.481 9.899 10.637 qs_ot_get_derivative 99 11.5 0.001 0.002 9.724 9.855 init_scf_loop 11 6.9 0.001 0.005 8.859 8.859 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.805 7.775 prepare_preconditioner 11 7.9 0.000 0.000 7.034 7.053 make_preconditioner 11 8.9 0.000 0.001 7.034 7.053 sum_up_and_integrate 110 10.3 0.060 0.063 6.727 6.743 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.339 6.702 integrate_v_rspace 110 11.3 0.003 0.006 6.666 6.684 dbcsr_mm_accdrv_process 34862 16.1 5.129 5.887 6.037 6.255 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.206 6.220 calculate_rho_elec 110 8.6 0.059 0.059 6.206 6.220 qs_ot_get_p 110 10.4 0.001 0.001 5.938 6.094 init_scf_run 11 5.9 0.000 0.001 5.671 5.671 scf_env_initial_rho_setup 11 6.9 0.002 0.007 5.671 5.671 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 5.081 5.525 apply_single 110 13.6 0.000 0.000 5.081 5.524 make_m2s 4110 13.4 0.050 0.051 4.342 4.703 make_images 4110 14.4 0.393 0.507 4.227 4.587 density_rs2pw 110 9.6 0.005 0.010 3.305 4.578 ot_diis_step 99 11.5 0.011 0.013 4.551 4.552 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.224 4.229 multiply_cannon_sync_h2d 16440 15.4 3.608 4.185 3.608 4.185 rs_pw_transfer 902 11.9 0.010 0.011 2.871 4.150 pw_transfer 1331 11.6 0.065 0.072 3.871 3.885 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.880 3.881 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.163 3.812 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.764 3.780 grid_integrate_task_list 110 12.3 3.168 3.354 3.168 3.354 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.289 3.295 cp_fm_diag_elpa_base 48 14.0 3.220 3.246 3.287 3.293 fft_wrap_pw1pw2_140 451 13.1 0.214 0.217 3.213 3.232 fft3d_ps 1111 14.6 1.091 1.110 3.063 3.075 wfi_extrapolate 11 7.9 0.001 0.007 3.052 3.052 make_images_data 4110 15.4 0.043 0.048 2.553 3.031 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.265 2.875 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.873 2.874 cp_fm_cholesky_invert 11 10.9 2.783 2.789 2.783 2.789 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.535 2.593 calculate_dm_sparse 110 9.5 0.001 0.001 2.549 2.580 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.934 2.569 mp_waitany 17072 13.8 1.225 2.569 1.225 2.569 calculate_first_density_matrix 1 7.0 0.000 0.003 2.507 2.507 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.412 2.487 grid_collocate_task_list 110 9.6 2.079 2.472 2.079 2.472 potential_pw2rs 110 12.3 0.011 0.011 2.436 2.449 mp_irecv_dv 48980 15.7 0.863 2.445 0.863 2.445 mp_sum_l 6514 12.8 1.607 2.287 1.607 2.287 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.182 0.933 2.214 mp_alltoall_d11v 2046 13.8 1.849 2.136 1.849 2.136 dbcsr_complete_redistribute 325 12.2 0.324 0.358 1.537 2.025 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.014 2.015 cp_fm_upper_to_full 70 14.2 1.432 1.823 1.432 1.823 mp_allgather_i34 2055 14.4 0.558 1.746 0.558 1.746 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.701 1.725 cp_fm_cholesky_decompose 22 10.9 1.645 1.666 1.645 1.666 jit_kernel_multiply 8 16.9 0.516 1.537 0.516 1.537 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.503 1.516 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.016 1.485 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.482 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.286 1.292 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.710000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.090909, yerr=8.016512 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 726.994944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.035 67.608 67.609 qs_mol_dyn_low 1 2.0 0.003 0.003 67.155 67.264 qs_forces 11 3.9 0.004 0.011 66.745 66.746 qs_energies 11 4.9 0.002 0.011 63.255 63.259 scf_env_do_scf 11 5.9 0.001 0.002 54.764 54.767 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 42.639 42.640 velocity_verlet 10 3.0 0.002 0.002 38.516 38.530 dbcsr_multiply_generic 2055 12.4 0.111 0.118 29.678 29.985 qs_scf_new_mos 99 7.5 0.001 0.001 27.014 27.148 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.013 27.147 ot_scf_mini 99 9.5 0.003 0.004 25.385 25.523 multiply_cannon 2055 13.4 0.249 0.304 22.692 23.712 multiply_cannon_loop 2055 14.4 0.885 0.911 21.114 21.838 ot_mini 99 10.5 0.001 0.001 14.350 14.508 multiply_cannon_multrec 24660 15.4 4.226 6.896 12.688 13.910 rebuild_ks_matrix 110 8.3 0.000 0.000 12.574 12.684 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.018 12.574 12.684 init_scf_loop 11 6.9 0.001 0.006 12.079 12.079 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.104 11.201 qs_ot_get_derivative 99 11.5 0.001 0.001 10.218 10.361 prepare_preconditioner 11 7.9 0.000 0.000 10.270 10.286 make_preconditioner 11 8.9 0.001 0.005 10.270 10.285 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.430 9.920 dbcsr_mm_accdrv_process 52304 16.0 6.864 8.381 8.312 9.266 sum_up_and_integrate 110 10.3 0.068 0.071 6.759 6.772 integrate_v_rspace 110 11.3 0.003 0.004 6.690 6.704 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.455 6.466 calculate_rho_elec 110 8.6 0.077 0.081 6.454 6.465 mp_waitall_1 121746 16.5 4.406 6.322 4.406 6.322 qs_ot_get_p 110 10.4 0.001 0.001 6.010 6.178 make_m2s 4110 13.4 0.060 0.061 5.367 5.837 make_images 4110 14.4 0.575 0.695 5.226 5.695 init_scf_run 11 5.9 0.000 0.001 5.681 5.682 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.681 5.682 cp_fm_upper_to_full 70 14.2 3.412 4.952 3.412 4.952 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.172 4.187 pw_transfer 1331 11.6 0.065 0.075 4.112 4.145 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.008 4.123 apply_single 110 13.6 0.000 0.000 4.008 4.123 ot_diis_step 99 11.5 0.011 0.011 4.096 4.096 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.006 4.042 dbcsr_complete_redistribute 325 12.2 0.421 0.485 2.826 3.993 density_rs2pw 110 9.6 0.004 0.006 3.338 3.849 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.695 3.695 grid_integrate_task_list 110 12.3 3.257 3.508 3.257 3.508 fft_wrap_pw1pw2_140 451 13.1 0.203 0.213 3.395 3.442 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.353 3.421 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.229 3.381 multiply_cannon_sync_h2d 24660 15.4 3.188 3.346 3.188 3.346 fft3d_ps 1111 14.6 1.098 1.140 3.297 3.324 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.531 3.280 hybrid_alltoall_any 4261 16.3 0.120 0.461 2.308 3.155 rs_pw_transfer 902 11.9 0.010 0.011 2.616 3.143 make_images_data 4110 15.4 0.046 0.050 2.662 3.142 cp_fm_diag_elpa 48 13.0 0.000 0.002 3.122 3.133 cp_fm_diag_elpa_base 48 14.0 2.967 3.029 3.118 3.130 wfi_extrapolate 11 7.9 0.001 0.001 3.120 3.120 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.027 3.099 calculate_dm_sparse 110 9.5 0.001 0.001 2.952 2.979 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.831 2.966 mp_alltoall_i22 605 13.7 1.683 2.879 1.683 2.879 cp_fm_cholesky_invert 11 10.9 2.839 2.848 2.839 2.848 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.837 2.838 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.424 2.462 calculate_first_density_matrix 1 7.0 0.000 0.002 2.453 2.455 grid_collocate_task_list 110 9.6 2.183 2.454 2.183 2.454 potential_pw2rs 110 12.3 0.012 0.013 2.371 2.387 mp_alltoall_d11v 2046 13.8 1.919 2.315 1.919 2.315 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.285 2.286 jit_kernel_multiply 12 15.6 1.115 2.224 1.115 2.224 cp_fm_cholesky_decompose 22 10.9 1.745 1.796 1.745 1.796 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.698 1.739 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.716 1.728 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.705 mp_sum_l 6514 12.8 0.956 1.653 0.956 1.653 multiply_cannon_metrocomm4 20550 15.4 0.062 0.064 0.841 1.618 mp_allgather_i34 2055 14.4 0.672 1.604 0.672 1.604 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.562 1.578 mp_waitany 13376 13.8 1.083 1.569 1.083 1.569 mp_irecv_dv 62702 16.1 0.738 1.535 0.738 1.535 acc_transpose_blocks 24660 15.4 0.107 0.110 1.498 1.521 mp_alltoall_z22v 1111 16.6 1.338 1.449 1.338 1.449 rs_gather_matrices 110 12.3 0.268 0.298 0.976 1.356 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.175 0.825 1.354 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.609000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.909091, yerr=7.415641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 835.301376E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.037 56.509 56.510 qs_mol_dyn_low 1 2.0 0.003 0.003 56.259 56.270 qs_forces 11 3.9 0.003 0.003 56.188 56.189 qs_energies 11 4.9 0.001 0.001 52.450 52.454 scf_env_do_scf 11 5.9 0.001 0.001 44.091 44.091 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 36.124 36.124 velocity_verlet 10 3.0 0.002 0.002 31.876 31.879 dbcsr_multiply_generic 2055 12.4 0.103 0.106 22.858 23.032 qs_scf_new_mos 99 7.5 0.001 0.001 20.605 20.652 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.605 20.652 ot_scf_mini 99 9.5 0.002 0.002 19.361 19.379 multiply_cannon 2055 13.4 0.245 0.257 17.305 18.761 multiply_cannon_loop 2055 14.4 0.318 0.330 15.967 16.308 rebuild_ks_matrix 110 8.3 0.000 0.001 12.229 12.240 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 12.229 12.240 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.859 10.871 ot_mini 99 10.5 0.001 0.001 10.459 10.471 multiply_cannon_multrec 8220 15.4 3.236 4.552 7.505 8.464 init_scf_loop 11 6.9 0.000 0.000 7.917 7.919 mp_waitall_1 103326 16.6 6.066 7.767 6.066 7.767 sum_up_and_integrate 110 10.3 0.079 0.081 6.734 6.743 qs_ot_get_derivative 99 11.5 0.001 0.001 6.687 6.703 integrate_v_rspace 110 11.3 0.003 0.003 6.655 6.664 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.536 6.551 calculate_rho_elec 110 8.6 0.116 0.116 6.536 6.551 prepare_preconditioner 11 7.9 0.000 0.000 6.215 6.219 make_preconditioner 11 8.9 0.000 0.000 6.215 6.219 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.764 5.846 init_scf_run 11 5.9 0.000 0.001 5.205 5.205 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.204 5.204 dbcsr_mm_accdrv_process 17442 15.9 2.834 3.720 4.139 5.101 qs_ot_get_p 110 10.4 0.001 0.001 4.965 4.979 make_m2s 4110 13.4 0.038 0.040 4.293 4.553 make_images 4110 14.4 0.636 0.690 4.164 4.423 pw_transfer 1331 11.6 0.066 0.072 4.302 4.312 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.944 4.301 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.195 4.208 ot_diis_step 99 11.5 0.012 0.012 3.748 3.748 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.666 3.695 apply_single 110 13.6 0.000 0.000 3.666 3.695 fft_wrap_pw1pw2_140 451 13.1 0.216 0.220 3.609 3.622 density_rs2pw 110 9.6 0.004 0.004 3.243 3.614 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.575 3.580 grid_integrate_task_list 110 12.3 3.358 3.528 3.358 3.528 fft3d_ps 1111 14.6 1.153 1.183 3.438 3.459 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.266 3.266 multiply_cannon_sync_h2d 8220 15.4 2.922 3.033 2.922 3.033 cp_fm_cholesky_invert 11 10.9 2.980 2.984 2.980 2.984 make_images_data 4110 15.4 0.038 0.043 2.449 2.865 hybrid_alltoall_any 4261 16.3 0.200 0.862 2.373 2.846 wfi_extrapolate 11 7.9 0.001 0.001 2.814 2.814 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.724 2.731 cp_fm_diag_elpa_base 48 14.0 2.666 2.689 2.722 2.729 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.684 2.684 rs_pw_transfer 902 11.9 0.010 0.010 2.286 2.682 calculate_dm_sparse 110 9.5 0.001 0.001 2.511 2.551 grid_collocate_task_list 110 9.6 2.279 2.537 2.279 2.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.527 2.528 calculate_first_density_matrix 1 7.0 0.000 0.000 2.294 2.295 potential_pw2rs 110 12.3 0.015 0.015 2.245 2.250 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.167 2.177 mp_alltoall_d11v 2046 13.8 1.774 2.011 1.774 2.011 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.986 2.001 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.775 1.995 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.816 1.823 jit_kernel_multiply 10 15.7 0.992 1.768 0.992 1.768 cp_fm_cholesky_decompose 22 10.9 1.736 1.753 1.736 1.753 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.706 1.710 qs_env_update_s_mstruct 11 6.9 0.003 0.010 1.524 1.651 mp_allgather_i34 2055 14.4 0.525 1.647 0.525 1.647 dbcsr_complete_redistribute 325 12.2 0.558 0.580 1.536 1.627 mp_waitany 9240 13.8 1.074 1.501 1.074 1.501 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.470 1.479 qs_create_task_list 11 7.9 0.000 0.000 1.226 1.329 generate_qs_task_list 11 8.9 0.376 0.442 1.226 1.329 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.194 1.216 mp_alltoall_z22v 1111 16.6 1.174 1.200 1.174 1.200 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.165 0.798 1.198 rs_gather_matrices 110 12.3 0.326 0.366 0.953 1.168 x_to_yz 550 16.1 0.572 0.581 1.147 1.155 yz_to_x 561 15.1 0.526 0.537 1.124 1.134 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.510000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.545455, yerr=11.734670 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 1.347977E+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 0.018 0.036 90.274 90.274 qs_mol_dyn_low 1 2.0 0.003 0.003 89.941 89.950 qs_forces 11 3.9 0.003 0.003 89.771 89.772 qs_energies 11 4.9 0.001 0.001 85.528 85.530 scf_env_do_scf 11 5.9 0.001 0.001 75.165 75.165 velocity_verlet 10 3.0 0.002 0.002 57.555 57.573 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 45.785 45.787 init_scf_loop 11 6.9 0.000 0.000 29.301 29.303 dbcsr_multiply_generic 2055 12.4 0.118 0.123 29.036 29.145 prepare_preconditioner 11 7.9 0.000 0.000 27.222 27.234 make_preconditioner 11 8.9 0.000 0.000 27.222 27.234 qs_scf_new_mos 99 7.5 0.001 0.001 26.997 27.082 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.996 27.081 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.430 26.682 ot_scf_mini 99 9.5 0.002 0.002 25.224 25.290 multiply_cannon 2055 13.4 0.344 0.374 21.789 22.576 multiply_cannon_loop 2055 14.4 0.340 0.341 19.934 20.251 cp_fm_upper_to_full 70 14.2 12.831 18.335 12.831 18.335 rebuild_ks_matrix 110 8.3 0.001 0.001 14.465 14.547 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.015 14.465 14.547 ot_mini 99 10.5 0.001 0.001 13.866 13.930 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.105 13.179 dbcsr_complete_redistribute 325 12.2 1.015 1.037 7.423 10.564 multiply_cannon_multrec 8220 15.4 4.364 4.525 9.678 9.784 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.359 9.505 qs_ot_get_derivative 99 11.5 0.001 0.001 9.159 9.224 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.776 8.900 mp_waitall_1 84994 16.7 7.766 8.813 7.766 8.813 mp_alltoall_i22 605 13.7 5.397 8.543 5.397 8.543 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.987 8.021 calculate_rho_elec 110 8.6 0.227 0.228 7.986 8.021 sum_up_and_integrate 110 10.3 0.150 0.154 7.542 7.558 integrate_v_rspace 110 11.3 0.004 0.004 7.392 7.410 qs_ot_get_p 110 10.4 0.001 0.001 6.129 6.205 init_scf_run 11 5.9 0.000 0.001 6.057 6.057 scf_env_initial_rho_setup 11 6.9 0.018 0.018 6.057 6.057 make_m2s 4110 13.4 0.043 0.044 5.399 5.955 cp_fm_cholesky_invert 11 10.9 5.893 5.898 5.893 5.898 make_images 4110 14.4 0.877 0.927 5.211 5.767 pw_transfer 1331 11.6 0.075 0.075 5.514 5.523 dbcsr_mm_accdrv_process 11614 15.7 3.345 3.681 5.172 5.442 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.397 5.405 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.788 5.289 apply_single 110 13.6 0.000 0.000 4.788 5.289 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.863 5.158 ot_diis_step 99 11.5 0.016 0.016 4.686 4.686 fft_wrap_pw1pw2_140 451 13.1 0.221 0.226 4.668 4.683 fft3d_ps 1111 14.6 1.300 1.318 4.590 4.596 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.466 4.474 density_rs2pw 110 9.6 0.004 0.004 3.985 4.018 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.013 4.013 multiply_cannon_sync_h2d 8220 15.4 3.950 3.960 3.950 3.960 hybrid_alltoall_any 4261 16.3 0.256 0.554 2.971 3.740 grid_integrate_task_list 110 12.3 3.664 3.726 3.664 3.726 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 3.672 3.673 make_images_data 4110 15.4 0.042 0.045 2.972 3.668 wfi_extrapolate 11 7.9 0.001 0.001 3.431 3.431 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.918 3.379 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.375 3.375 cp_fm_diag_elpa_base 48 14.0 2.833 3.034 3.373 3.373 calculate_dm_sparse 110 9.5 0.001 0.001 3.259 3.284 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.946 2.953 grid_collocate_task_list 110 9.6 2.635 2.658 2.635 2.658 potential_pw2rs 110 12.3 0.021 0.021 2.634 2.641 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.446 2.484 calculate_first_density_matrix 1 7.0 0.000 0.000 2.480 2.481 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.429 2.453 rs_pw_transfer 902 11.9 0.011 0.011 2.378 2.401 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.200 2.250 cp_fm_cholesky_decompose 22 10.9 2.175 2.198 2.175 2.198 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.100 2.158 mp_alltoall_d11v 2046 13.8 2.068 2.136 2.068 2.136 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.964 1.972 qs_create_task_list 11 7.9 0.000 0.000 1.895 1.942 generate_qs_task_list 11 8.9 0.730 0.783 1.895 1.942 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.833 1.878 jit_kernel_multiply 10 15.2 1.624 1.869 1.624 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.274000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1207.909091, yerr=59.029199 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+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 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.374976E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 10979 803. MP_Sync 87 MP_Alltoall 2226 2520949. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.046 208.375 208.378 qs_mol_dyn_low 1 2.0 0.003 0.003 207.980 207.998 qs_forces 11 3.9 0.005 0.005 207.863 207.865 qs_energies 11 4.9 0.001 0.001 202.131 202.147 scf_env_do_scf 11 5.9 0.001 0.001 185.327 185.332 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 164.044 164.046 velocity_verlet 10 3.0 0.008 0.022 125.714 125.715 qs_scf_new_mos 117 7.6 0.001 0.001 122.615 122.838 qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.614 122.838 dbcsr_multiply_generic 2507 12.6 0.177 0.181 122.231 122.689 ot_scf_mini 117 9.6 0.003 0.003 116.091 116.324 multiply_cannon 2507 13.6 0.242 0.252 100.303 101.836 multiply_cannon_loop 2507 14.6 1.999 2.093 97.945 99.272 ot_mini 117 10.6 0.001 0.001 63.860 64.061 multiply_cannon_multrec 60168 15.6 33.942 35.777 41.948 44.118 qs_ot_get_derivative 117 11.6 0.001 0.001 39.011 39.220 rebuild_ks_matrix 128 8.3 0.001 0.001 34.592 34.851 qs_ks_build_kohn_sham_matrix 128 9.3 0.025 0.043 34.592 34.851 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.055 31.323 qs_ot_get_p 128 10.4 0.001 0.001 30.439 30.772 mp_waitall_1 267128 16.5 27.049 30.500 27.049 30.500 multiply_cannon_sync_h2d 60168 15.6 28.258 30.482 28.258 30.482 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.442 24.975 apply_single 128 13.6 0.001 0.001 24.441 24.974 ot_diis_step 117 11.6 0.008 0.008 24.650 24.651 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.735 23.842 cp_dbcsr_syevd 83 12.4 0.004 0.005 21.486 21.487 init_scf_loop 11 6.9 0.000 0.000 21.183 21.184 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.291 18.323 cp_fm_diag_elpa_base 83 14.4 18.207 18.249 18.286 18.319 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 17.563 17.725 multiply_cannon_metrocomm3 60168 15.6 0.116 0.122 14.612 17.136 prepare_preconditioner 11 7.9 0.000 0.000 16.490 16.539 make_preconditioner 11 8.9 0.000 0.000 16.489 16.539 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.658 15.840 sum_up_and_integrate 128 10.3 0.089 0.107 14.901 14.918 integrate_v_rspace 128 11.3 0.004 0.005 14.812 14.832 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.492 14.567 calculate_rho_elec 128 8.7 0.046 0.065 14.491 14.567 make_m2s 5014 13.6 0.104 0.113 14.170 14.518 make_images 5014 14.6 0.401 0.420 13.989 14.349 init_scf_run 11 5.9 0.000 0.001 12.541 12.541 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.541 12.541 density_rs2pw 128 9.7 0.006 0.007 7.794 10.997 rs_pw_transfer 1046 11.9 0.016 0.019 6.328 9.496 cp_fm_cholesky_invert 11 10.9 9.463 9.471 9.463 9.471 wfi_extrapolate 11 7.9 0.001 0.001 9.294 9.294 pw_transfer 1547 11.6 0.077 0.099 8.577 8.838 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.370 8.641 calculate_dm_sparse 128 9.5 0.001 0.001 8.387 8.497 dbcsr_mm_accdrv_process 124484 16.2 2.871 3.185 7.542 8.242 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.104 8.234 make_images_data 5014 15.6 0.065 0.070 6.980 7.933 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.678 7.778 grid_integrate_task_list 128 12.3 6.998 7.731 6.998 7.731 hybrid_alltoall_any 5200 16.5 0.291 2.258 6.121 7.527 mp_sum_l 7870 13.0 6.483 7.478 6.483 7.478 multiply_cannon_metrocomm1 60168 15.6 0.089 0.093 5.452 7.476 fft_wrap_pw1pw2_140 523 13.2 0.444 0.514 7.154 7.457 fft3d_ps 1291 14.7 2.107 2.888 7.157 7.343 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.667 6.676 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.779 5.886 mp_waitany 16020 13.9 2.638 5.841 2.638 5.841 mp_alltoall_d11v 2415 14.1 4.639 5.778 4.639 5.778 grid_collocate_task_list 128 9.7 4.567 5.775 4.567 5.775 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.299 2.083 5.305 potential_pw2rs 128 12.3 0.009 0.011 5.161 5.201 cp_fm_cholesky_decompose 22 10.9 4.759 4.773 4.759 4.773 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.378000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=6.782330 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 830.263296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473827979536 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57641. MP_Allreduce 11105 963. MP_Sync 88 MP_Alltoall 1983 5270522. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 193.139 193.139 qs_mol_dyn_low 1 2.0 0.003 0.003 192.744 192.759 qs_forces 11 3.9 0.004 0.005 192.651 192.652 qs_energies 11 4.9 0.001 0.001 185.765 185.776 scf_env_do_scf 11 5.9 0.001 0.001 169.202 169.212 scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 136.250 136.253 velocity_verlet 10 3.0 0.002 0.004 121.889 121.891 dbcsr_multiply_generic 2529 12.6 0.187 0.192 98.125 99.278 qs_scf_new_mos 118 7.6 0.001 0.001 95.126 95.653 qs_scf_loop_do_ot 118 8.6 0.001 0.001 95.125 95.652 ot_scf_mini 118 9.6 0.004 0.004 90.288 90.873 multiply_cannon 2529 13.6 0.479 0.534 78.049 82.029 multiply_cannon_loop 2529 14.6 1.257 1.300 74.785 77.114 ot_mini 118 10.6 0.001 0.001 49.967 50.481 mp_waitall_1 216598 16.6 24.446 40.854 24.446 40.854 multiply_cannon_multrec 30348 15.6 22.332 27.118 32.149 37.387 rebuild_ks_matrix 129 8.3 0.001 0.001 34.035 34.622 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 34.034 34.621 init_scf_loop 11 6.9 0.000 0.000 32.860 32.862 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.642 31.179 multiply_cannon_metrocomm3 30348 15.6 0.091 0.096 15.597 30.197 qs_ot_get_derivative 118 11.6 0.001 0.002 27.908 28.481 prepare_preconditioner 11 7.9 0.000 0.000 28.408 28.473 make_preconditioner 11 8.9 0.000 0.000 28.408 28.473 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.088 27.619 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.107 23.164 apply_single 129 13.6 0.001 0.001 22.107 23.164 qs_ot_get_p 129 10.4 0.001 0.001 21.921 22.628 multiply_cannon_sync_h2d 30348 15.6 19.536 22.011 19.536 22.011 ot_diis_step 118 11.6 0.015 0.015 21.886 21.888 qs_ot_p2m_diag 84 11.4 0.190 0.218 17.023 17.055 cp_fm_cholesky_invert 11 10.9 16.533 16.546 16.533 16.546 make_m2s 5058 13.6 0.089 0.094 14.367 15.931 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.861 15.862 make_images 5058 14.6 1.164 1.354 14.158 15.722 sum_up_and_integrate 129 10.3 0.117 0.132 15.169 15.197 integrate_v_rspace 129 11.3 0.004 0.004 15.052 15.083 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.547 14.577 calculate_rho_elec 129 8.7 0.089 0.107 14.546 14.576 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.634 12.666 cp_fm_diag_elpa_base 84 14.4 12.370 12.468 12.628 12.663 init_scf_run 11 5.9 0.000 0.001 11.778 11.779 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.777 11.779 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.042 11.482 make_images_data 5058 15.6 0.064 0.072 8.681 10.586 multiply_cannon_metrocomm4 27819 15.6 0.100 0.114 3.734 10.555 density_rs2pw 129 9.7 0.006 0.007 7.814 10.284 mp_irecv_dv 70084 16.3 3.538 10.162 3.538 10.162 hybrid_alltoall_any 5245 16.5 0.343 1.500 7.397 9.992 dbcsr_mm_accdrv_process 62758 16.2 4.567 5.548 9.266 9.860 pw_transfer 1559 11.6 0.088 0.115 9.345 9.421 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.117 9.194 wfi_extrapolate 11 7.9 0.001 0.001 8.462 8.463 rs_pw_transfer 1054 12.0 0.014 0.016 5.948 8.432 fft_wrap_pw1pw2_140 527 13.2 0.477 0.533 8.002 8.097 grid_integrate_task_list 129 12.3 7.209 7.608 7.209 7.608 fft3d_ps 1301 14.7 2.773 2.956 7.467 7.518 cp_fm_cholesky_decompose 22 10.9 6.930 7.010 6.930 7.010 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.182 6.945 calculate_dm_sparse 129 9.5 0.001 0.001 6.567 6.707 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.293 6.301 grid_collocate_task_list 129 9.7 4.739 5.903 4.739 5.903 mp_sum_l 7936 13.1 3.913 5.613 3.913 5.613 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.401 5.534 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.353 5.429 potential_pw2rs 129 12.3 0.015 0.017 5.316 5.336 mp_alltoall_d11v 2429 14.1 4.288 5.091 4.288 5.091 mp_waitany 11836 13.9 2.497 4.948 2.497 4.948 mp_allgather_i34 2529 14.6 1.830 4.927 1.830 4.927 rs_pw_transfer_RS2PW_140 140 11.5 0.352 0.374 2.081 4.533 dbcsr_complete_redistribute 397 12.7 0.783 0.897 3.290 4.142 mp_sum_d 4509 12.1 2.641 3.923 2.641 3.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.139000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.181818, yerr=1.748671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 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 952.037376E+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 937889582784 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57818. MP_Allreduce 11072 1004. MP_Sync 87 MP_Alltoall 1724 9394160. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 181.108 181.108 qs_mol_dyn_low 1 2.0 0.003 0.003 180.731 180.747 qs_forces 11 3.9 0.004 0.004 180.609 180.612 qs_energies 11 4.9 0.001 0.001 173.870 173.881 scf_env_do_scf 11 5.9 0.001 0.001 158.302 158.303 scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 122.548 122.549 velocity_verlet 10 3.0 0.002 0.002 116.440 116.443 dbcsr_multiply_generic 2527 12.6 0.179 0.184 82.371 83.408 qs_scf_new_mos 118 7.6 0.001 0.001 83.045 83.377 qs_scf_loop_do_ot 118 8.6 0.001 0.001 83.044 83.377 ot_scf_mini 118 9.6 0.004 0.004 78.853 79.200 multiply_cannon 2527 13.6 0.503 0.527 62.197 66.853 multiply_cannon_loop 2527 14.6 0.860 0.885 59.030 61.472 ot_mini 118 10.6 0.001 0.001 43.109 43.470 init_scf_loop 11 6.9 0.000 0.000 35.652 35.654 mp_waitall_1 171878 16.6 25.829 35.006 25.829 35.006 rebuild_ks_matrix 129 8.3 0.001 0.001 31.630 32.046 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 31.630 32.045 prepare_preconditioner 11 7.9 0.000 0.000 31.537 31.583 make_preconditioner 11 8.9 0.000 0.000 31.537 31.583 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.112 30.538 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.501 28.884 multiply_cannon_multrec 20216 15.6 13.458 16.516 22.150 25.187 multiply_cannon_metrocomm3 20216 15.6 0.058 0.063 15.659 24.568 qs_ot_get_derivative 118 11.6 0.001 0.002 23.035 23.388 qs_ot_get_p 129 10.4 0.001 0.001 20.903 21.355 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.172 21.150 apply_single 129 13.6 0.001 0.001 20.172 21.150 ot_diis_step 118 11.6 0.018 0.019 19.968 19.968 qs_ot_p2m_diag 83 11.4 0.266 0.272 16.530 16.544 multiply_cannon_sync_h2d 20216 15.6 14.260 16.306 14.260 16.306 make_m2s 5054 13.6 0.082 0.087 15.141 16.163 make_images 5054 14.6 1.190 1.269 14.908 15.922 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.491 15.494 sum_up_and_integrate 129 10.3 0.134 0.145 15.192 15.223 integrate_v_rspace 129 11.3 0.004 0.004 15.057 15.084 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.891 14.933 calculate_rho_elec 129 8.7 0.133 0.149 14.890 14.932 cp_fm_cholesky_invert 11 10.9 14.795 14.804 14.795 14.804 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.247 12.264 cp_fm_diag_elpa_base 83 14.4 11.824 11.999 12.243 12.260 make_images_data 5054 15.6 0.060 0.068 9.431 10.848 init_scf_run 11 5.9 0.000 0.001 10.527 10.527 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.527 10.527 hybrid_alltoall_any 5240 16.5 0.439 2.015 8.133 9.999 density_rs2pw 129 9.7 0.006 0.006 7.637 9.892 pw_transfer 1559 11.6 0.087 0.110 9.504 9.621 multiply_cannon_metrocomm4 17689 15.6 0.064 0.076 3.526 9.425 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.277 9.402 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.974 9.232 mp_irecv_dv 50625 16.2 3.402 9.170 3.402 9.170 fft_wrap_pw1pw2_140 527 13.2 0.480 0.525 8.140 8.275 dbcsr_mm_accdrv_process 41830 16.2 4.423 5.250 8.144 8.270 grid_integrate_task_list 129 12.3 7.363 7.949 7.363 7.949 rs_pw_transfer 1054 12.0 0.014 0.015 5.498 7.752 fft3d_ps 1301 14.7 2.694 2.924 7.525 7.601 wfi_extrapolate 11 7.9 0.001 0.001 7.568 7.568 cp_fm_cholesky_decompose 22 10.9 7.486 7.550 7.486 7.550 cp_fm_upper_to_full 105 14.8 5.782 7.306 5.782 7.306 dbcsr_complete_redistribute 395 12.7 1.172 1.209 4.661 6.458 calculate_dm_sparse 129 9.5 0.001 0.001 5.785 5.880 grid_collocate_task_list 129 9.7 4.937 5.820 4.937 5.820 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 4.633 5.322 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.404 5.201 potential_pw2rs 129 12.3 0.020 0.022 5.152 5.171 mp_allgather_i34 2527 14.6 1.682 5.136 1.682 5.136 mp_alltoall_d11v 2423 14.1 4.530 5.033 4.530 5.033 mp_waitany 11836 13.9 2.395 4.731 2.395 4.731 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.515 4.662 mp_sum_l 7930 13.1 3.200 4.465 3.200 4.465 rs_pw_transfer_RS2PW_140 140 11.5 0.331 0.348 1.932 4.197 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.405 4.173 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.095 4.126 mp_alltoall_i22 718 14.1 1.951 3.907 1.951 3.907 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.753 3.754 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.645 3.681 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=181.108000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=904.545455, yerr=8.183838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 1.142534E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58354. MP_Allreduce 10977 1091. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.054 199.164 199.165 qs_mol_dyn_low 1 2.0 0.003 0.004 198.660 198.675 qs_forces 11 3.9 0.008 0.037 198.528 198.535 qs_energies 11 4.9 0.002 0.007 191.161 191.170 scf_env_do_scf 11 5.9 0.001 0.006 174.036 174.042 velocity_verlet 10 3.0 0.002 0.002 131.003 131.007 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 125.116 125.119 qs_scf_new_mos 117 7.6 0.001 0.001 85.981 86.217 qs_scf_loop_do_ot 117 8.6 0.001 0.001 85.980 86.217 ot_scf_mini 117 9.6 0.003 0.004 81.341 81.620 dbcsr_multiply_generic 2507 12.6 0.185 0.192 80.537 81.245 multiply_cannon 2507 13.6 0.553 0.592 55.013 57.664 multiply_cannon_loop 2507 14.6 1.175 1.200 50.994 52.676 init_scf_loop 11 6.9 0.001 0.003 48.791 48.795 prepare_preconditioner 11 7.9 0.000 0.000 44.561 44.585 make_preconditioner 11 8.9 0.000 0.002 44.561 44.585 ot_mini 117 10.6 0.001 0.001 43.358 43.614 make_full_inverse_cholesky 11 9.9 0.000 0.001 38.100 43.156 rebuild_ks_matrix 128 8.3 0.001 0.001 30.808 31.072 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.021 30.807 31.072 multiply_cannon_multrec 30084 15.6 14.226 19.502 26.271 31.024 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.729 27.969 mp_waitall_1 147882 16.7 18.042 27.020 18.042 27.020 qs_ot_get_p 128 10.4 0.001 0.002 24.103 24.392 qs_ot_get_derivative 117 11.6 0.001 0.002 23.584 23.860 make_m2s 5014 13.6 0.097 0.100 21.123 22.135 make_images 5014 14.6 1.950 2.235 20.813 21.822 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.181 19.774 apply_single 128 13.6 0.001 0.001 19.181 19.773 qs_ot_p2m_diag 83 11.4 0.343 0.390 19.715 19.765 ot_diis_step 117 11.6 0.018 0.019 19.641 19.643 cp_dbcsr_syevd 83 12.4 0.006 0.009 18.386 18.389 cp_fm_cholesky_invert 11 10.9 17.492 17.501 17.492 17.501 cp_fm_upper_to_full 105 14.8 11.588 17.070 11.588 17.070 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.565 15.600 calculate_rho_elec 128 8.7 0.175 0.191 15.565 15.599 sum_up_and_integrate 128 10.3 0.140 0.152 15.436 15.467 integrate_v_rspace 128 11.3 0.004 0.004 15.296 15.332 cp_fm_diag_elpa 83 13.4 0.001 0.002 14.998 15.010 cp_fm_diag_elpa_base 83 14.4 13.974 14.314 14.987 14.998 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.240 14.708 make_images_data 5014 15.6 0.063 0.068 11.468 13.509 dbcsr_complete_redistribute 395 12.7 1.505 1.620 9.258 13.076 multiply_cannon_sync_h2d 30084 15.6 11.713 12.825 11.713 12.825 hybrid_alltoall_any 5200 16.5 0.527 2.211 10.147 12.182 dbcsr_mm_accdrv_process 62264 16.2 7.510 8.409 11.619 12.098 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.797 11.595 init_scf_run 11 5.9 0.000 0.001 11.111 11.112 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.111 11.112 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.437 10.147 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.881 10.088 pw_transfer 1547 11.6 0.089 0.108 9.836 9.896 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.607 9.676 mp_alltoall_i22 716 14.1 5.643 9.429 5.643 9.429 density_rs2pw 128 9.7 0.006 0.007 7.766 9.287 fft_wrap_pw1pw2_140 523 13.2 0.481 0.491 8.376 8.474 cp_fm_cholesky_decompose 22 10.9 8.335 8.432 8.335 8.432 grid_integrate_task_list 128 12.3 7.436 8.079 7.436 8.079 wfi_extrapolate 11 7.9 0.001 0.001 7.988 7.988 fft3d_ps 1291 14.7 2.777 2.844 7.832 7.886 rs_pw_transfer 1046 11.9 0.013 0.014 5.531 7.095 mp_alltoall_d11v 2415 14.1 5.517 6.659 5.517 6.659 multiply_cannon_metrocomm4 25070 15.6 0.083 0.094 2.778 6.561 calculate_dm_sparse 128 9.5 0.001 0.001 6.358 6.465 mp_irecv_dv 76098 16.2 2.627 6.292 2.627 6.292 grid_collocate_task_list 128 9.7 5.074 5.757 5.074 5.757 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.510 5.552 potential_pw2rs 128 12.3 0.023 0.024 5.178 5.214 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.496 4.582 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.500 4.502 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.347 4.435 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.277 4.339 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=199.165000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.818182, yerr=19.673786 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 1.485849E+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 0.020 0.037 178.033 178.033 qs_mol_dyn_low 1 2.0 0.003 0.003 177.577 177.590 qs_forces 11 3.9 0.004 0.004 177.469 177.470 qs_energies 11 4.9 0.001 0.001 169.752 169.757 scf_env_do_scf 11 5.9 0.001 0.001 152.177 152.177 velocity_verlet 10 3.0 0.002 0.002 117.007 117.011 scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 116.035 116.036 qs_scf_new_mos 118 7.6 0.001 0.001 76.220 76.301 qs_scf_loop_do_ot 118 8.6 0.001 0.001 76.219 76.300 dbcsr_multiply_generic 2529 12.6 0.180 0.192 74.833 75.282 ot_scf_mini 118 9.6 0.003 0.004 71.760 71.823 multiply_cannon 2529 13.6 0.590 0.619 54.838 59.296 multiply_cannon_loop 2529 14.6 0.445 0.455 50.352 51.051 ot_mini 118 10.6 0.001 0.001 39.880 39.946 init_scf_loop 11 6.9 0.000 0.000 35.984 35.985 mp_waitall_1 126876 16.7 26.054 33.135 26.054 33.135 prepare_preconditioner 11 7.9 0.000 0.000 31.976 32.010 make_preconditioner 11 8.9 0.000 0.000 31.976 32.010 rebuild_ks_matrix 129 8.3 0.001 0.001 30.717 30.790 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 30.717 30.789 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.908 30.172 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.879 27.948 multiply_cannon_multrec 10116 15.6 10.509 14.401 18.152 20.969 qs_ot_get_derivative 118 11.6 0.001 0.002 20.026 20.089 ot_diis_step 118 11.6 0.020 0.021 19.785 19.785 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.350 19.647 apply_single 129 13.6 0.001 0.001 19.349 19.646 multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 12.262 19.337 qs_ot_get_p 129 10.4 0.001 0.001 18.882 18.946 make_m2s 5058 13.6 0.067 0.070 16.368 18.517 cp_fm_cholesky_invert 11 10.9 18.318 18.324 18.318 18.324 make_images 5058 14.6 2.282 2.713 16.062 18.212 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.926 15.971 calculate_rho_elec 129 8.7 0.261 0.271 15.926 15.971 sum_up_and_integrate 129 10.3 0.181 0.191 15.520 15.567 integrate_v_rspace 129 11.3 0.004 0.004 15.339 15.395 qs_ot_p2m_diag 84 11.4 0.502 0.508 15.064 15.081 cp_dbcsr_syevd 84 12.4 0.005 0.005 13.911 13.914 make_images_data 5058 15.6 0.052 0.061 10.011 12.589 multiply_cannon_sync_h2d 10116 15.6 11.748 12.468 11.748 12.468 hybrid_alltoall_any 5245 16.5 0.845 3.820 9.830 12.145 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.795 10.806 cp_fm_diag_elpa_base 84 14.4 10.550 10.638 10.792 10.803 init_scf_run 11 5.9 0.000 0.001 10.710 10.710 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.710 10.710 pw_transfer 1559 11.6 0.086 0.096 10.391 10.425 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 10.166 10.204 fft_wrap_pw1pw2_140 527 13.2 0.499 0.520 8.945 8.988 fft3d_ps 1301 14.7 2.735 2.820 8.314 8.335 grid_integrate_task_list 129 12.3 7.777 8.315 7.777 8.315 density_rs2pw 129 9.7 0.005 0.006 7.407 8.279 cp_fm_cholesky_decompose 22 10.9 8.093 8.257 8.093 8.257 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.056 8.101 dbcsr_mm_accdrv_process 20934 16.1 2.689 3.568 7.269 7.921 wfi_extrapolate 11 7.9 0.001 0.001 7.481 7.481 multiply_cannon_metrocomm1 10116 15.6 0.028 0.029 4.491 7.450 mp_allgather_i34 2529 14.6 2.677 7.015 2.677 7.015 calculate_dm_sparse 129 9.5 0.001 0.001 6.248 6.321 mp_alltoall_d11v 2429 14.1 5.309 6.208 5.309 6.208 grid_collocate_task_list 129 9.7 5.435 6.103 5.435 6.103 dbcsr_complete_redistribute 397 12.7 2.126 2.201 5.218 5.611 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.323 5.324 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.296 5.302 rs_pw_transfer 1054 12.0 0.012 0.013 4.302 5.216 potential_pw2rs 129 12.3 0.026 0.027 4.789 4.807 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.181 4.198 multiply_cannon_metrocomm4 7587 15.6 0.024 0.027 1.858 4.000 mp_irecv_dv 29102 15.9 1.820 3.922 1.820 3.922 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.561 3.891 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.751 3.758 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.717 3.738 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.380 3.701 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.598 3.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.033000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1388.272727, yerr=42.531466 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 2.993394E+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 3955 59820. MP_Allreduce 10885 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 0.050 0.087 300.680 300.681 qs_mol_dyn_low 1 2.0 0.003 0.003 300.105 300.114 qs_forces 11 3.9 0.005 0.005 299.974 299.978 qs_energies 11 4.9 0.001 0.001 290.503 290.516 scf_env_do_scf 11 5.9 0.001 0.001 268.152 268.159 velocity_verlet 10 3.0 0.002 0.002 216.686 216.694 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 141.152 141.154 init_scf_loop 11 6.9 0.000 0.000 126.732 126.733 prepare_preconditioner 11 7.9 0.000 0.000 121.584 121.614 make_preconditioner 11 8.9 0.000 0.000 121.584 121.614 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.961 118.732 qs_scf_new_mos 116 7.6 0.001 0.001 90.308 90.402 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.307 90.401 ot_scf_mini 116 9.6 0.004 0.004 85.580 85.606 dbcsr_multiply_generic 2485 12.5 0.209 0.220 82.465 83.040 cp_fm_upper_to_full 104 14.8 54.228 77.882 54.228 77.882 multiply_cannon 2485 13.5 0.709 0.745 58.174 58.690 multiply_cannon_loop 2485 14.5 0.465 0.472 54.594 55.894 ot_mini 116 10.6 0.001 0.001 43.986 44.010 dbcsr_complete_redistribute 393 12.7 3.974 4.018 30.314 43.732 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.885 40.264 rebuild_ks_matrix 127 8.3 0.001 0.001 38.309 38.339 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.019 38.308 38.338 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.578 37.775 mp_alltoall_i22 712 14.1 22.356 35.873 22.356 35.873 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.211 35.240 cp_fm_cholesky_invert 11 10.9 33.421 33.428 33.421 33.428 mp_waitall_1 102768 16.8 27.843 31.624 27.843 31.624 qs_ot_get_p 127 10.4 0.001 0.001 26.313 26.322 qs_ot_get_derivative 116 11.6 0.002 0.002 24.103 24.129 qs_ot_p2m_diag 82 11.4 0.868 0.874 22.285 22.311 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.857 20.874 calculate_rho_elec 127 8.7 0.480 0.480 20.856 20.874 make_m2s 4970 13.5 0.076 0.078 19.833 20.712 cp_dbcsr_syevd 82 12.4 0.005 0.006 20.590 20.593 make_images 4970 14.5 3.732 3.873 19.360 20.242 ot_diis_step 116 11.6 0.022 0.022 19.859 19.860 sum_up_and_integrate 127 10.3 0.319 0.321 19.662 19.744 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 18.433 19.672 integrate_v_rspace 127 11.3 0.004 0.004 19.342 19.425 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.122 19.314 apply_single 127 13.6 0.001 0.001 19.122 19.314 multiply_cannon_multrec 9940 15.5 10.521 12.336 18.026 18.155 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.409 17.410 cp_fm_diag_elpa_base 82 14.4 12.967 14.612 17.405 17.405 multiply_cannon_sync_h2d 9940 15.5 15.545 15.575 15.545 15.575 hybrid_alltoall_any 5155 16.4 1.294 3.008 10.761 12.677 pw_transfer 1535 11.6 0.092 0.092 12.535 12.547 init_scf_run 11 5.9 0.000 0.001 12.343 12.344 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.343 12.343 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.302 12.313 make_images_data 4970 15.5 0.059 0.065 10.585 12.282 fft_wrap_pw1pw2_140 519 13.2 0.540 0.542 10.893 10.912 fft3d_ps 1281 14.7 2.733 2.745 10.349 10.361 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.339 9.370 mp_alltoall_d11v 2401 14.1 8.163 9.331 8.163 9.331 wfi_extrapolate 11 7.9 0.001 0.001 9.150 9.150 dbcsr_mm_accdrv_process 20590 16.0 3.715 5.481 7.269 9.144 cp_fm_cholesky_decompose 22 10.9 9.079 9.092 9.079 9.092 grid_integrate_task_list 127 12.3 8.514 8.698 8.514 8.698 density_rs2pw 127 9.7 0.005 0.005 8.485 8.612 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.028 8.029 calculate_dm_sparse 127 9.5 0.001 0.001 6.610 6.700 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.388 6.431 grid_collocate_task_list 127 9.7 6.309 6.340 6.309 6.340 rs_scatter_matrices 138 9.7 3.642 4.615 6.041 6.267 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.111 6.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.681000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2691.363636, yerr=161.673786 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 1.262121E+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 0.033 0.125 85.417 85.419 qs_energies 1 2.0 0.000 0.001 84.660 84.673 ls_scf 1 3.0 0.000 0.001 83.750 83.763 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.666 72.817 multiply_cannon 111 7.7 0.017 0.020 56.020 57.130 multiply_cannon_loop 111 8.7 0.198 0.219 52.549 53.660 ls_scf_main 1 4.0 0.000 0.002 52.199 52.214 density_matrix_trs4 2 5.0 0.002 0.005 46.653 46.729 ls_scf_init_scf 1 4.0 0.000 0.002 28.478 28.479 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.344 27.400 mp_waitall_1 11031 10.9 22.575 25.476 22.575 25.476 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.228 25.243 multiply_cannon_multrec 2664 9.7 8.188 8.987 15.587 17.350 multiply_cannon_sync_h2d 2664 9.7 13.539 14.783 13.539 14.783 make_m2s 222 7.7 0.008 0.011 13.074 13.511 make_images 222 8.7 0.099 0.109 13.052 13.490 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.766 12.152 make_images_data 222 9.7 0.004 0.005 7.616 8.137 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.517 8.105 dbcsr_mm_accdrv_process 4760 10.4 0.515 0.636 7.017 8.014 hybrid_alltoall_any 227 10.6 0.215 1.848 6.584 7.547 dbcsr_mm_accdrv_process_sort 4760 11.4 6.302 7.204 6.302 7.204 calculate_norms 4752 9.8 5.516 6.249 5.516 6.249 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.078 5.193 mp_sum_l 807 5.4 3.066 4.849 3.066 4.849 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.060 3.906 mp_irecv_dv 6231 10.9 2.044 3.876 2.044 3.876 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.262 3.715 make_images_sizes 222 9.7 0.000 0.000 0.688 3.693 mp_alltoall_i44 222 10.7 0.688 3.693 0.688 3.693 arnoldi_extremal 4 6.8 0.000 0.000 3.302 3.323 arnoldi_normal_ev 4 7.8 0.001 0.003 3.302 3.323 build_subspace 16 8.4 0.009 0.012 3.198 3.200 ls_scf_post 1 4.0 0.000 0.001 3.073 3.086 ls_scf_store_result 1 5.0 0.000 0.000 2.886 2.930 dbcsr_special_finalize 555 9.7 0.005 0.006 2.418 2.798 dbcsr_merge_single_wm 555 10.7 0.490 0.639 2.409 2.790 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.348 2.585 make_images_pack 222 9.7 2.205 2.582 2.207 2.583 dbcsr_sort_data 658 11.4 2.179 2.486 2.179 2.486 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.456 2.070 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.295 2.359 buffer_matrices_ensure_size 222 8.7 1.831 2.222 1.831 2.222 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.802 1.804 rebuild_ks_matrix 3 7.3 0.000 0.000 1.792 1.794 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.792 1.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.419000, 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/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 2.073199E+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 0.033 0.054 91.769 91.770 qs_energies 1 2.0 0.000 0.000 91.197 91.201 ls_scf 1 3.0 0.000 0.001 89.851 89.854 dbcsr_multiply_generic 111 6.7 0.016 0.024 75.663 75.996 multiply_cannon 111 7.7 0.029 0.038 53.490 57.257 ls_scf_main 1 4.0 0.000 0.002 55.327 55.333 multiply_cannon_loop 111 8.7 0.116 0.122 50.175 53.211 density_matrix_trs4 2 5.0 0.002 0.004 49.527 49.766 ls_scf_init_scf 1 4.0 0.000 0.002 30.964 30.966 mp_waitall_1 9105 10.9 21.449 30.572 21.449 30.572 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.766 29.851 multiply_cannon_multrec 1332 9.7 13.073 17.121 22.377 27.626 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.331 27.353 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.948 21.029 make_m2s 222 7.7 0.006 0.008 15.417 16.080 make_images 222 8.7 1.581 1.954 15.387 16.052 dbcsr_mm_accdrv_process 4041 10.4 0.284 0.452 8.906 10.525 dbcsr_mm_accdrv_process_sort 4041 11.4 8.499 10.073 8.499 10.073 make_images_data 222 9.7 0.004 0.004 8.895 9.764 hybrid_alltoall_any 227 10.6 0.521 2.469 8.348 9.210 mp_sum_l 807 5.4 5.467 8.817 5.467 8.817 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.247 7.839 mp_irecv_dv 3311 11.0 3.227 7.785 3.227 7.785 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.233 6.985 calculate_norms 2376 9.8 6.005 6.824 6.005 6.824 multiply_cannon_sync_h2d 1332 9.7 4.795 5.750 4.795 5.750 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.082 5.290 arnoldi_extremal 4 6.8 0.000 0.000 4.744 4.767 arnoldi_normal_ev 4 7.8 0.001 0.005 4.744 4.767 build_subspace 16 8.4 0.014 0.020 4.480 4.483 ls_scf_post 1 4.0 0.000 0.001 3.559 3.564 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.165 3.424 ls_scf_store_result 1 5.0 0.000 0.000 3.240 3.380 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.216 2.736 3.217 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.238 3.103 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.654 2.769 make_images_pack 222 9.7 2.017 2.449 2.019 2.451 mp_allgather_i34 111 8.7 1.010 2.383 1.010 2.383 dbcsr_sort_data 436 11.2 1.820 2.024 1.820 2.024 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.901 rebuild_ks_matrix 3 7.3 0.000 0.000 1.885 1.887 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.885 1.887 dbcsr_data_new 4174 10.1 1.612 1.844 1.612 1.844 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.770000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1747.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 2.655908E+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 0.040 0.077 94.317 94.318 qs_energies 1 2.0 0.000 0.000 93.541 93.545 ls_scf 1 3.0 0.000 0.001 92.121 92.126 dbcsr_multiply_generic 111 6.7 0.017 0.022 76.613 76.857 ls_scf_main 1 4.0 0.000 0.003 57.568 57.572 multiply_cannon 111 7.7 0.049 0.136 52.997 56.999 multiply_cannon_loop 111 8.7 0.100 0.108 49.411 53.057 density_matrix_trs4 2 5.0 0.002 0.004 51.518 51.716 mp_waitall_1 7281 11.0 23.567 33.213 23.567 33.213 ls_scf_init_scf 1 4.0 0.000 0.001 30.896 30.898 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.688 29.746 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.282 27.296 multiply_cannon_multrec 888 9.7 12.599 15.152 21.214 24.373 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.171 22.618 make_m2s 222 7.7 0.006 0.007 16.789 18.029 make_images 222 8.7 1.974 2.279 16.751 17.990 make_images_data 222 9.7 0.003 0.004 9.441 10.498 hybrid_alltoall_any 227 10.6 0.622 2.849 9.108 10.360 dbcsr_mm_accdrv_process 3754 10.4 0.259 0.416 8.145 9.376 dbcsr_mm_accdrv_process_sort 3754 11.4 7.774 8.960 7.774 8.960 mp_sum_l 807 5.4 5.277 8.453 5.277 8.453 multiply_cannon_sync_h2d 888 9.7 6.125 7.106 6.125 7.106 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.440 7.051 mp_irecv_dv 2335 11.1 2.424 7.003 2.424 7.003 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.053 6.745 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.575 6.564 arnoldi_extremal 4 6.8 0.000 0.000 5.188 5.206 arnoldi_normal_ev 4 7.8 0.001 0.005 5.188 5.206 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.973 5.190 build_subspace 16 8.4 0.014 0.020 4.875 4.880 calculate_norms 1584 9.8 4.273 4.629 4.273 4.629 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.456 3.778 mp_allgather_i34 111 8.7 1.420 3.775 1.420 3.775 ls_scf_post 1 4.0 0.000 0.001 3.657 3.663 dbcsr_matrix_vector_mult_local 304 10.0 3.000 3.572 3.002 3.574 ls_scf_store_result 1 5.0 0.000 0.000 3.337 3.442 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.889 2.991 make_images_pack 222 9.7 1.810 2.133 1.813 2.135 dbcsr_sort_data 325 11.1 1.857 2.132 1.857 2.132 make_images_sizes 222 9.7 0.000 0.000 1.053 2.081 mp_alltoall_i44 222 10.7 1.053 2.080 1.053 2.080 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.948 1.950 dbcsr_data_release 9322 10.9 1.306 1.944 1.306 1.944 dbcsr_finalize 304 7.8 0.026 0.032 1.610 1.933 rebuild_ks_matrix 3 7.3 0.000 0.000 1.930 1.932 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.930 1.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.318000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2156.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 3.327361E+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 0.060 0.121 97.829 97.861 qs_energies 1 2.0 0.000 0.000 97.091 97.098 ls_scf 1 3.0 0.000 0.001 95.442 95.451 dbcsr_multiply_generic 111 6.7 0.017 0.017 79.093 79.369 ls_scf_main 1 4.0 0.000 0.002 59.307 59.308 multiply_cannon 111 7.7 0.059 0.188 51.866 56.692 density_matrix_trs4 2 5.0 0.003 0.008 53.188 53.322 multiply_cannon_loop 111 8.7 0.115 0.126 46.863 50.331 ls_scf_init_scf 1 4.0 0.000 0.002 32.871 32.873 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.617 31.700 mp_waitall_1 6369 11.0 23.141 29.308 23.141 29.308 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.162 29.176 multiply_cannon_multrec 1332 9.7 14.098 17.339 22.026 24.812 make_m2s 222 7.7 0.006 0.007 21.284 22.617 make_images 222 8.7 3.136 3.598 21.234 22.569 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.277 17.636 make_images_data 222 9.7 0.004 0.004 11.913 13.529 hybrid_alltoall_any 227 10.6 0.800 3.806 11.313 13.203 dbcsr_mm_accdrv_process 3641 10.4 0.213 0.416 7.576 9.111 dbcsr_mm_accdrv_process_sort 3641 11.4 7.202 8.691 7.202 8.691 mp_sum_l 807 5.4 4.385 8.654 4.385 8.654 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.432 7.001 multiply_cannon_sync_h2d 1332 9.7 5.546 6.287 5.546 6.287 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.087 6.193 mp_irecv_dv 3229 10.9 2.065 6.110 2.065 6.110 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.784 5.799 arnoldi_extremal 4 6.8 0.000 0.000 5.262 5.275 arnoldi_normal_ev 4 7.8 0.001 0.004 5.262 5.275 build_subspace 16 8.4 0.014 0.021 4.924 4.931 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.536 4.726 calculate_norms 2376 9.8 4.205 4.580 4.205 4.580 mp_allgather_i34 111 8.7 2.122 4.282 2.122 4.282 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.600 3.901 dbcsr_matrix_vector_mult_local 304 10.0 3.162 3.663 3.164 3.665 dbcsr_sort_data 658 11.4 3.096 3.388 3.096 3.388 ls_scf_post 1 4.0 0.000 0.001 3.264 3.271 dbcsr_special_finalize 555 9.7 0.006 0.007 2.860 3.258 dbcsr_merge_single_wm 555 10.7 0.539 0.670 2.851 3.249 ls_scf_dm_to_ks 2 5.0 0.000 0.005 3.037 3.069 ls_scf_store_result 1 5.0 0.000 0.000 2.997 3.066 dbcsr_data_release 10477 10.7 1.563 2.377 1.563 2.377 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.981 1.983 dbcsr_finalize 304 7.8 0.049 0.061 1.788 1.977 rebuild_ks_matrix 3 7.3 0.000 0.000 1.957 1.959 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.957 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.861000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2692.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 4.637270E+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 0.059 0.072 99.560 99.561 qs_energies 1 2.0 0.000 0.000 98.653 98.657 ls_scf 1 3.0 0.000 0.000 96.709 96.713 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.959 78.169 ls_scf_main 1 4.0 0.000 0.000 62.180 62.181 multiply_cannon 111 7.7 0.094 0.135 55.296 60.673 density_matrix_trs4 2 5.0 0.002 0.003 54.979 55.056 multiply_cannon_loop 111 8.7 0.069 0.078 50.750 52.305 mp_waitall_1 5436 11.0 26.547 32.427 26.547 32.427 ls_scf_init_scf 1 4.0 0.000 0.000 30.925 30.930 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.563 29.598 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.336 27.348 multiply_cannon_multrec 444 9.7 14.087 16.254 21.208 24.165 make_m2s 222 7.7 0.004 0.005 17.821 20.365 make_images 222 8.7 3.720 4.425 17.759 20.304 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.031 15.791 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.170 14.263 make_images_data 222 9.7 0.003 0.004 10.144 12.542 hybrid_alltoall_any 227 10.6 0.788 3.775 9.855 12.275 multiply_cannon_sync_h2d 444 9.7 6.488 8.647 6.488 8.647 dbcsr_mm_accdrv_process 3003 10.4 0.180 0.363 6.832 7.941 dbcsr_mm_accdrv_process_sort 3003 11.4 6.511 7.596 6.511 7.596 mp_allgather_i34 111 8.7 2.773 7.001 2.773 7.001 arnoldi_extremal 4 6.8 0.000 0.000 5.865 5.877 arnoldi_normal_ev 4 7.8 0.002 0.005 5.864 5.876 mp_sum_l 807 5.4 2.887 5.690 2.887 5.690 build_subspace 16 8.4 0.015 0.019 5.475 5.483 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.571 4.710 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.666 4.392 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.172 4.388 mp_irecv_dv 1241 11.2 1.647 4.367 1.647 4.367 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.020 4.362 dbcsr_matrix_vector_mult_local 304 10.0 3.645 4.104 3.647 4.106 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.606 3.700 calculate_norms 792 9.8 3.539 3.691 3.539 3.691 make_images_sizes 222 9.7 0.000 0.000 1.034 3.633 mp_alltoall_i44 222 10.7 1.033 3.633 1.033 3.633 ls_scf_post 1 4.0 0.000 0.000 3.604 3.608 ls_scf_store_result 1 5.0 0.000 0.000 3.368 3.421 dbcsr_finalize 304 7.8 0.062 0.078 2.202 2.264 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.178 2.179 rebuild_ks_matrix 3 7.3 0.000 0.000 2.146 2.147 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.146 2.147 dbcsr_merge_all 275 8.9 0.474 0.521 2.048 2.097 dbcsr_data_release 10123 10.8 1.332 2.011 1.332 2.011 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.561000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3634.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_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 8.716485E+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 0.080 0.099 108.871 108.871 qs_energies 1 2.0 0.000 0.000 107.383 107.396 ls_scf 1 3.0 0.000 0.000 104.414 104.427 dbcsr_multiply_generic 111 6.7 0.023 0.025 77.811 77.908 ls_scf_main 1 4.0 0.000 0.000 66.326 66.326 density_matrix_trs4 2 5.0 0.002 0.003 56.990 57.039 multiply_cannon 111 7.7 0.175 0.284 50.169 51.838 multiply_cannon_loop 111 8.7 0.067 0.069 46.856 47.694 ls_scf_init_scf 1 4.0 0.000 0.000 34.402 34.403 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.724 32.741 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.890 29.901 mp_waitall_1 4527 11.1 22.889 26.153 22.889 26.153 make_m2s 222 7.7 0.005 0.005 24.111 24.959 make_images 222 8.7 4.577 4.975 24.005 24.851 multiply_cannon_multrec 444 9.7 17.809 18.575 22.457 23.051 hybrid_alltoall_any 227 10.6 1.662 3.623 13.116 15.986 make_images_data 222 9.7 0.003 0.003 13.351 15.658 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.929 11.383 multiply_cannon_sync_h2d 444 9.7 8.830 8.883 8.830 8.883 arnoldi_extremal 4 6.8 0.000 0.000 7.326 7.337 arnoldi_normal_ev 4 7.8 0.003 0.009 7.326 7.337 build_subspace 16 8.4 0.026 0.036 6.775 6.789 dbcsr_matrix_vector_mult 304 9.0 0.017 0.032 5.417 5.548 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.281 5.378 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.044 5.287 dbcsr_matrix_vector_mult_local 304 10.0 4.939 5.238 4.941 5.241 dbcsr_mm_accdrv_process 1814 10.4 0.231 0.314 4.485 4.601 dbcsr_mm_accdrv_process_sort 1814 11.4 4.186 4.317 4.186 4.317 ls_scf_post 1 4.0 0.000 0.000 3.686 3.699 make_images_sizes 222 9.7 0.000 0.000 1.439 3.551 mp_alltoall_i44 222 10.7 1.438 3.551 1.438 3.551 ls_scf_store_result 1 5.0 0.000 0.000 3.437 3.446 calculate_norms 792 9.8 3.258 3.292 3.258 3.292 dbcsr_finalize 304 7.8 0.082 0.089 3.089 3.174 dbcsr_merge_all 275 8.9 0.892 0.919 2.874 2.954 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.938 2.938 dbcsr_complete_redistribute 5 7.6 1.427 1.461 2.766 2.884 dbcsr_data_release 12724 10.6 2.332 2.865 2.332 2.865 mp_allgather_i34 111 8.7 0.952 2.863 0.952 2.863 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.598 2.600 matrix_ls_to_qs 2 6.0 0.000 0.000 2.419 2.555 rebuild_ks_matrix 3 7.3 0.000 0.000 2.532 2.534 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.532 2.534 dbcsr_sort_data 325 11.1 2.442 2.509 2.442 2.509 dbcsr_new_transposed 4 7.5 0.243 0.252 2.300 2.316 dbcsr_frobenius_norm 74 6.6 2.058 2.139 2.202 2.246 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.206 dbcsr_add_anytype 103 7.2 0.860 0.892 2.134 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.871000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6865.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0716bbde8c086a57c1e7e8029bde59e6588e6cd3_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 590.397440E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 751813500. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.131 228.528 228.533 qs_mol_dyn_low 1 2.0 0.003 0.005 227.500 227.519 qs_forces 5 3.8 0.022 0.091 227.415 227.420 qs_energies 5 4.8 0.002 0.058 224.314 224.341 scf_env_do_scf 5 5.8 0.000 0.002 211.022 211.025 scf_env_do_scf_inner_loop 105 6.6 0.002 0.007 184.374 184.378 qs_scf_new_mos 105 7.6 0.000 0.001 141.881 142.049 qs_scf_loop_do_ot 105 8.6 0.001 0.001 141.880 142.048 ot_scf_mini 105 9.6 0.003 0.004 132.140 132.276 dbcsr_multiply_generic 1445 12.2 0.125 0.133 129.248 129.641 multiply_cannon 1445 13.2 0.274 0.288 111.124 113.229 multiply_cannon_loop 1445 14.2 2.318 2.435 109.356 110.222 velocity_verlet 4 3.0 0.001 0.014 106.708 106.710 ot_mini 105 10.6 0.001 0.002 58.470 58.582 multiply_cannon_multrec 69360 15.2 32.222 37.900 39.690 45.655 qs_ot_get_p 112 10.4 0.001 0.001 44.154 44.429 mp_waitall_1 488190 16.1 32.556 40.082 32.556 40.082 qs_ot_get_derivative 55 11.6 0.001 0.001 36.801 36.953 multiply_cannon_sync_h2d 69360 15.2 31.228 35.589 31.228 35.589 qs_ot_p2m_diag 40 11.0 0.020 0.031 33.391 33.469 multiply_cannon_metrocomm3 69360 15.2 0.194 0.205 23.954 32.375 rebuild_ks_matrix 110 8.4 0.000 0.000 30.524 30.681 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.017 30.524 30.681 cp_dbcsr_syevd 40 12.0 0.002 0.004 30.456 30.457 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.081 28.230 init_scf_loop 7 6.6 0.000 0.006 26.615 26.616 cp_fm_syevd 40 13.0 0.000 0.003 25.259 25.417 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.004 23.288 apply_single 62 13.6 0.000 0.000 23.004 23.288 prepare_preconditioner 7 7.6 0.000 0.001 21.587 21.622 make_preconditioner 7 8.6 0.000 0.002 21.587 21.622 ot_new_cg_direction 55 11.6 0.001 0.002 20.965 20.966 cp_fm_redistribute_end 40 14.0 10.273 20.503 10.279 20.504 cp_fm_syevd_base 40 14.0 10.216 20.445 10.216 20.445 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.997 18.360 calculate_rho_elec 110 8.6 0.029 0.032 17.997 18.359 make_full_inverse_cholesky 7 9.6 0.000 0.001 14.556 14.627 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.344 14.516 pw_transfer 1645 12.4 0.078 0.101 13.346 13.619 fft_wrap_pw1pw2 1425 13.5 0.011 0.014 13.209 13.484 rs_pw_transfer 690 11.5 0.010 0.012 12.169 13.460 density_rs2pw 110 9.6 0.005 0.007 12.021 13.288 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.211 13.288 mp_sum_l 4684 12.4 11.289 12.057 11.289 12.057 fft_wrap_pw1pw2_240 915 15.0 0.413 0.463 11.787 12.000 calculate_dm_sparse 110 9.5 0.000 0.001 11.349 11.555 qs_vxc_create 110 10.4 0.002 0.005 11.495 11.520 fft3d_pb 915 16.0 2.315 2.640 10.630 10.809 init_scf_run 5 5.8 0.000 0.001 10.585 10.586 scf_env_initial_rho_setup 5 6.8 0.002 0.003 10.585 10.586 cp_fm_cholesky_invert 7 10.6 10.279 10.287 10.279 10.287 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.804 9.884 check_diag 80 13.5 8.586 8.857 9.566 9.709 sum_up_and_integrate 60 10.3 0.028 0.031 8.913 8.923 integrate_v_rspace 60 11.3 0.002 0.002 8.884 8.895 dbcsr_mm_accdrv_process 154766 15.8 3.733 4.024 7.334 8.250 xc_rho_set_and_dset_create 110 12.4 0.083 0.104 7.908 8.181 xc_vxc_pw_create 60 11.3 0.042 0.068 7.791 7.816 xc_pw_derive 510 13.4 0.005 0.006 7.174 7.269 make_m2s 2890 13.2 0.076 0.084 6.384 7.012 make_images 2890 14.2 0.241 0.259 6.280 6.910 make_full_single_inverse 7 9.6 0.001 0.007 6.755 6.791 multiply_cannon_metrocomm1 69360 15.2 0.090 0.096 3.934 6.318 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 6.161 6.176 mp_alltoall_z22v 2340 17.7 5.678 6.102 5.678 6.102 mp_waitany 7680 13.5 4.448 5.875 4.448 5.875 acc_transpose_blocks 69360 15.2 0.330 0.362 5.425 5.841 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.743 5.800 calculate_first_density_matrix 1 7.0 0.000 0.006 5.772 5.783 potential_pw2rs 60 12.3 0.003 0.003 5.046 5.108 multiply_cannon_metrocomm4 67915 15.2 0.188 0.207 2.070 4.847 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=228.533000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.800000, yerr=3.655133 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 0716bbde8c086a57c1e7e8029bde59e6588e6cd3 Summary: empty Status: OK