=== 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: 2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/01 job id: 41542066 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/02 job id: 41542102 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/03 job id: 41542109 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/04 job id: 41542114 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/05 job id: 41542117 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/06 job id: 41542123 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/07 job id: 41542126 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/08 job id: 41542131 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/09 job id: 41542135 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/10 job id: 41542137 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/11 job id: 41542144 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/12 job id: 41542152 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/13 job id: 41542160 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/14 job id: 41542166 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/15 job id: 41542167 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/16 job id: 41542168 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/17 job id: 41542169 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/18 job id: 41542170 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/19 job id: 41542171 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/20 job id: 41542172 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/21 job id: 41542173 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/22 job id: 41542174 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/23 job id: 41542175 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/24 job id: 41542177 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/25 job id: 41542178 --- 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/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/26 job id: 41542180 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 0.037 136.386 136.386 farming_run 1 2.0 135.814 135.815 136.351 136.354 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.449554E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.033 117.780 117.780 qs_energies 1 2.0 0.000 0.000 117.562 117.564 mp2_main 1 3.0 0.000 0.000 115.354 115.356 mp2_gpw_main 1 4.0 0.019 0.027 114.219 114.221 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 95.171 95.411 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 56.389 56.629 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 42.716 47.904 get_2c_integrals 1 6.0 0.000 0.000 37.878 38.610 integrate_v_rspace 273 8.0 0.433 0.447 25.265 30.190 pw_transfer 6555 10.6 0.380 0.406 27.699 28.233 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.350 26.800 grid_integrate_task_list 273 9.0 21.021 26.474 21.021 26.474 fft_wrap_pw1pw2_100 2178 12.4 1.192 1.400 23.901 24.335 compute_2c_integrals 1 7.0 0.002 0.003 20.445 20.446 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 19.690 20.139 mp2_eri_2c_integrate_gpw 1 9.0 2.376 2.430 19.688 20.136 rpa_ri_compute_en 1 5.0 0.000 0.000 18.936 19.121 cp_fm_cholesky_decompose 12 8.2 17.619 18.368 17.619 18.368 cholesky_decomp 1 7.0 0.000 0.000 16.282 17.018 fft3d_s 5443 13.4 16.371 16.852 16.393 16.875 ao_to_mo_and_store_B_mult_1 272 7.0 10.850 15.600 10.850 15.600 calculate_wavefunction 272 8.0 5.447 5.595 12.664 13.253 rpa_num_int 1 6.0 0.000 0.000 10.859 10.860 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.785 10.846 calc_potential_gpw 544 9.5 0.005 0.005 9.708 10.021 calc_mat_Q 8 8.0 0.000 0.000 9.406 9.517 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.962 9.246 contract_S_to_Q 8 9.0 0.000 0.000 8.827 8.937 parallel_gemm_fm 14 9.1 0.000 0.000 8.401 8.497 parallel_gemm_fm_cosma 14 10.1 8.401 8.496 8.401 8.496 potential_pw2rs 545 10.0 0.106 0.109 7.749 8.434 collocate_single_gaussian 272 10.0 0.039 0.042 7.529 7.813 create_integ_mat 1 6.0 0.022 0.028 7.742 7.743 array2fm 1 7.0 0.000 0.000 6.585 7.102 pw_scatter_s 2720 13.7 4.450 4.552 4.450 4.552 pw_gather_s 2722 13.2 3.961 4.365 3.961 4.365 pw_poisson_solve 545 10.5 2.484 2.534 3.534 3.684 array2fm_buffer_send 1 8.0 2.899 3.159 2.899 3.159 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=114.220487, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 0.036 0.057 400.304 400.308 farming_run 1 2.0 399.099 399.109 400.221 400.238 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.223090E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 3645667. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.048 211.256 211.256 qs_energies 1 2.0 0.000 0.000 211.003 211.009 scf_env_do_scf 1 3.0 0.000 0.000 107.114 107.115 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.184 106.192 rebuild_ks_matrix 4 6.0 0.000 0.000 106.183 106.190 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 106.183 106.190 hfx_ks_matrix 4 8.0 0.001 0.001 105.801 105.804 integrate_four_center 4 9.0 0.144 0.458 105.800 105.803 mp2_main 1 3.0 0.001 0.008 103.596 103.602 mp2_gpw_main 1 4.0 0.036 0.063 102.675 102.688 integrate_four_center_main 4 10.0 0.121 0.602 96.780 99.885 integrate_four_center_bin 264 11.0 96.660 99.860 96.660 99.860 init_scf_loop 1 4.0 0.000 0.000 92.879 92.881 mp2_ri_gpw_compute_in 1 5.0 0.067 0.095 75.881 76.980 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.014 54.989 56.102 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.167 42.592 47.701 integrate_v_rspace 95 8.0 0.396 0.574 28.520 33.400 pw_transfer 2240 10.6 0.148 0.170 30.144 30.560 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 29.145 29.477 grid_integrate_task_list 95 9.0 23.795 28.892 23.795 28.892 mp2_ri_gpw_compute_en 1 5.0 0.056 0.064 26.619 28.416 ao_to_mo_and_store_B_mult_1 91 7.0 10.704 27.381 10.704 27.381 fft_wrap_pw1pw2_100 730 12.4 1.244 1.414 26.876 27.206 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 1.896 24.862 24.874 get_2c_integrals 1 6.0 0.003 0.028 20.780 20.828 compute_2c_integrals 1 7.0 0.007 0.026 19.760 19.773 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 19.211 19.616 mp2_eri_2c_integrate_gpw 1 9.0 1.745 1.831 19.209 19.615 fft3d_s 1823 13.4 18.539 18.885 18.552 18.898 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.232 14.233 calculate_wavefunction 91 8.0 2.024 2.060 9.811 10.089 potential_pw2rs 186 10.0 0.033 0.035 8.692 9.393 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.587 8.738 9.251 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.560 9.063 calc_potential_gpw 182 9.5 0.002 0.002 8.570 8.886 local_gemm 172 8.0 8.184 8.685 8.184 8.685 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.522 7.888 8.421 collocate_single_gaussian 91 10.0 0.017 0.020 7.909 8.256 mp2_ri_gpw_compute_en_ener 172 7.0 6.344 6.441 6.344 6.441 mp_sendrecv_dm3 2068 8.0 5.919 6.430 5.919 6.430 mp_sync 38 10.4 3.707 5.769 3.707 5.769 pw_gather_s 912 13.2 5.034 5.487 5.034 5.487 pw_scatter_s 910 13.7 3.956 4.246 3.956 4.246 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.666572, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 450.510848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.026 53.644 53.645 qs_mol_dyn_low 1 2.0 0.003 0.005 53.445 53.461 qs_forces 11 3.9 0.014 0.016 53.298 53.300 qs_energies 11 4.9 0.002 0.004 51.802 51.822 scf_env_do_scf 11 5.9 0.000 0.001 45.781 45.781 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.600 43.601 dbcsr_multiply_generic 2286 12.5 0.093 0.098 34.312 34.922 qs_scf_new_mos 108 7.5 0.000 0.001 33.104 33.400 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.104 33.400 ot_scf_mini 108 9.5 0.002 0.002 31.397 31.623 multiply_cannon 2286 13.5 0.184 0.192 26.168 28.035 multiply_cannon_loop 2286 14.5 1.511 1.597 25.372 27.207 velocity_verlet 10 3.0 0.001 0.002 26.780 26.782 ot_mini 108 10.5 0.001 0.001 20.214 20.467 qs_ot_get_derivative 108 11.5 0.001 0.001 17.152 17.374 mp_waitall_1 267858 16.1 9.310 15.758 9.310 15.758 multiply_cannon_metrocomm3 54864 15.5 0.066 0.070 6.173 13.764 multiply_cannon_multrec 54864 15.5 4.146 6.394 7.416 10.782 rebuild_ks_matrix 119 8.3 0.000 0.000 8.180 8.307 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.179 8.306 multiply_cannon_sync_h2d 54864 15.5 5.804 8.002 5.804 8.002 mp_sum_l 7207 12.9 5.884 7.668 5.884 7.668 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.229 7.350 qs_ot_get_p 119 10.4 0.001 0.001 6.429 6.765 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.789 6.246 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.866 6.009 sum_up_and_integrate 119 10.3 0.008 0.010 4.758 4.766 init_scf_run 11 5.9 0.000 0.001 4.759 4.759 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.759 4.759 integrate_v_rspace 119 11.3 0.002 0.002 4.750 4.759 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.360 4.464 calculate_rho_elec 119 8.7 0.011 0.016 4.360 4.464 dbcsr_mm_accdrv_process 76910 16.1 1.193 1.857 3.193 4.457 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 2.022 3.876 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.500 3.599 rs_pw_transfer 974 11.9 0.012 0.013 3.242 3.345 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.919 3.107 apply_single 119 13.6 0.000 0.000 2.918 3.106 calculate_dm_sparse 119 9.5 0.000 0.000 2.927 3.039 ot_diis_step 108 11.5 0.006 0.006 2.749 2.750 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.664 2.664 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.535 2.618 density_rs2pw 119 9.7 0.004 0.004 2.459 2.565 jit_kernel_multiply 13 15.8 1.938 2.510 1.938 2.510 calculate_first_density_matrix 1 7.0 0.000 0.001 2.490 2.500 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.405 2.406 cp_fm_redistribute_end 50 14.0 2.178 2.375 2.182 2.377 cp_fm_diag_elpa_base 50 14.0 0.192 2.326 0.193 2.339 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.284 2.286 wfi_extrapolate 11 7.9 0.001 0.001 2.206 2.206 acc_transpose_blocks 54864 15.5 0.226 0.245 1.753 2.184 potential_pw2rs 119 12.3 0.004 0.004 2.143 2.164 init_scf_loop 11 6.9 0.000 0.000 2.158 2.159 grid_integrate_task_list 119 12.3 2.016 2.107 2.016 2.107 mp_sum_d 4129 12.0 1.411 2.058 1.411 2.058 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.964 2.006 make_m2s 4572 13.5 0.054 0.056 1.947 2.000 make_images 4572 14.5 0.133 0.139 1.864 1.915 pw_transfer 1439 11.6 0.051 0.055 1.814 1.888 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.740 1.815 fft3d_ps 1201 14.6 0.358 0.458 1.517 1.587 mp_alltoall_d11v 2130 13.8 1.367 1.478 1.367 1.478 fft_wrap_pw1pw2_140 487 13.2 0.081 0.095 1.338 1.412 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.387 1.409 grid_collocate_task_list 119 9.7 1.288 1.344 1.288 1.344 mp_waitany 12084 13.8 1.181 1.305 1.181 1.305 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.795 1.177 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.645000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 486.338560E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 73957. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 42.308 42.310 qs_mol_dyn_low 1 2.0 0.003 0.006 42.119 42.127 qs_forces 11 3.9 0.002 0.003 41.541 41.542 qs_energies 11 4.9 0.001 0.002 39.741 39.745 scf_env_do_scf 11 5.9 0.000 0.001 34.393 34.393 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 31.368 31.369 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.348 22.710 qs_scf_new_mos 108 7.5 0.001 0.001 21.245 21.473 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.245 21.473 velocity_verlet 10 3.0 0.002 0.004 20.763 20.775 ot_scf_mini 108 9.5 0.002 0.003 20.289 20.461 multiply_cannon 2286 13.5 0.208 0.215 16.561 18.449 multiply_cannon_loop 2286 14.5 0.905 0.982 15.275 16.701 ot_mini 108 10.5 0.001 0.001 12.573 12.815 mp_waitall_1 217478 16.2 7.119 12.030 7.119 12.030 qs_ot_get_derivative 108 11.5 0.001 0.001 10.038 10.216 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.251 9.544 multiply_cannon_multrec 27432 15.5 1.959 4.332 5.842 8.588 rebuild_ks_matrix 119 8.3 0.000 0.000 7.882 8.044 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.881 8.044 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.968 7.121 dbcsr_mm_accdrv_process 47894 16.0 3.018 5.180 3.815 5.640 qs_ot_get_p 119 10.4 0.001 0.001 4.715 4.948 sum_up_and_integrate 119 10.3 0.015 0.016 4.811 4.816 integrate_v_rspace 119 11.3 0.002 0.002 4.796 4.801 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.836 4.689 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.317 4.347 calculate_rho_elec 119 8.7 0.021 0.024 4.316 4.347 mp_sum_l 7207 12.9 2.297 4.183 2.297 4.183 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.084 4.162 apply_single 119 13.6 0.000 0.000 3.084 4.162 init_scf_run 11 5.9 0.000 0.001 4.071 4.072 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.071 4.072 rs_pw_transfer 974 11.9 0.010 0.011 3.512 3.639 make_m2s 4572 13.5 0.052 0.054 3.041 3.286 make_images 4572 14.5 0.200 0.237 2.952 3.196 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.001 3.020 init_scf_loop 11 6.9 0.000 0.000 2.997 2.997 multiply_cannon_sync_h2d 27432 15.5 2.166 2.827 2.166 2.827 density_rs2pw 119 9.7 0.004 0.004 2.661 2.742 potential_pw2rs 119 12.3 0.006 0.006 2.515 2.541 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.450 2.540 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.530 2.530 ot_diis_step 108 11.5 0.011 0.013 2.471 2.472 calculate_first_density_matrix 1 7.0 0.000 0.001 2.334 2.337 pw_transfer 1439 11.6 0.063 0.066 2.177 2.220 calculate_dm_sparse 119 9.5 0.001 0.001 2.109 2.185 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.088 2.133 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.089 2.089 cp_fm_redistribute_end 50 14.0 1.716 2.053 1.721 2.054 cp_fm_diag_elpa_base 50 14.0 0.323 1.972 0.331 2.003 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.992 1.995 prepare_preconditioner 11 7.9 0.000 0.000 1.958 1.987 make_preconditioner 11 8.9 0.000 0.000 1.958 1.987 grid_integrate_task_list 119 12.3 1.831 1.955 1.831 1.955 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.850 1.910 fft3d_ps 1201 14.6 0.503 0.559 1.793 1.835 make_images_data 4572 15.5 0.045 0.051 1.301 1.795 jit_kernel_multiply 9 16.1 0.743 1.776 0.743 1.776 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.712 1.762 wfi_extrapolate 11 7.9 0.001 0.001 1.673 1.673 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.123 1.624 mp_alltoall_d11v 2130 13.8 1.453 1.597 1.453 1.597 mp_allgather_i34 2286 14.5 0.728 1.527 0.728 1.527 fft_wrap_pw1pw2_140 487 13.2 0.077 0.085 1.468 1.515 acc_transpose_blocks 27432 15.5 0.106 0.111 1.195 1.494 grid_collocate_task_list 119 9.7 1.240 1.332 1.240 1.332 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.249 1.297 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.283 make_images_sizes 4572 15.5 0.005 0.005 0.924 1.258 mp_alltoall_i44 4572 16.5 0.920 1.253 0.920 1.253 mp_sum_d 4129 12.0 0.648 1.092 0.648 1.092 mp_alltoall_z22v 1201 16.6 0.970 1.062 0.970 1.062 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.976 0.988 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.982 0.983 rs_pw_transfer_PW2RS_50 119 14.3 0.586 0.604 0.889 0.967 cp_fm_cholesky_invert 11 10.9 0.877 0.882 0.877 0.882 acc_transpose_blocks_kernels 27432 16.5 0.183 0.273 0.666 0.878 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=42.310000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.272727, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 519.393280E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 32.989 32.989 qs_mol_dyn_low 1 2.0 0.003 0.004 32.755 32.762 qs_forces 11 3.9 0.002 0.003 32.696 32.697 qs_energies 11 4.9 0.001 0.001 31.131 31.134 scf_env_do_scf 11 5.9 0.000 0.001 25.973 25.973 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.241 23.242 dbcsr_multiply_generic 2286 12.5 0.096 0.099 17.009 17.087 velocity_verlet 10 3.0 0.001 0.002 15.603 15.605 qs_scf_new_mos 108 7.5 0.001 0.001 14.951 14.968 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.950 14.967 multiply_cannon 2286 13.5 0.195 0.205 13.483 14.290 ot_scf_mini 108 9.5 0.002 0.002 14.214 14.224 multiply_cannon_loop 2286 14.5 0.640 0.670 12.652 13.469 ot_mini 108 10.5 0.001 0.001 8.903 8.919 qs_ot_get_derivative 108 11.5 0.001 0.001 7.405 7.414 multiply_cannon_multrec 18288 15.5 1.918 2.891 6.969 7.288 rebuild_ks_matrix 119 8.3 0.000 0.000 6.497 6.512 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.496 6.512 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.757 5.772 dbcsr_mm_accdrv_process 38222 16.0 4.089 5.239 4.968 5.752 mp_waitall_1 169478 16.3 3.316 4.567 3.316 4.567 sum_up_and_integrate 119 10.3 0.018 0.018 4.103 4.108 integrate_v_rspace 119 11.3 0.002 0.003 4.086 4.093 init_scf_run 11 5.9 0.000 0.001 3.918 3.918 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.917 3.917 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.831 3.460 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.445 3.456 calculate_rho_elec 119 8.7 0.030 0.031 3.445 3.455 qs_ot_get_p 119 10.4 0.001 0.001 3.114 3.138 init_scf_loop 11 6.9 0.000 0.000 2.712 2.712 calculate_first_density_matrix 1 7.0 0.000 0.000 2.705 2.706 rs_pw_transfer 974 11.9 0.009 0.010 2.551 2.661 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.439 2.489 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.044 2.363 apply_single 119 13.6 0.000 0.000 2.044 2.363 make_m2s 4572 13.5 0.044 0.046 2.040 2.204 density_rs2pw 119 9.7 0.004 0.004 2.013 2.129 make_images 4572 14.5 0.190 0.201 1.955 2.118 jit_kernel_multiply 10 16.2 0.826 2.086 0.826 2.086 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.033 2.038 calculate_dm_sparse 119 9.5 0.000 0.000 1.983 1.996 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.975 1.977 grid_integrate_task_list 119 12.3 1.806 1.937 1.806 1.937 potential_pw2rs 119 12.3 0.007 0.008 1.891 1.901 prepare_preconditioner 11 7.9 0.000 0.000 1.887 1.889 make_preconditioner 11 8.9 0.000 0.000 1.887 1.889 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.832 1.839 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.735 1.823 pw_transfer 1439 11.6 0.063 0.066 1.791 1.800 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.762 1.762 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.701 1.711 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.595 1.600 multiply_cannon_sync_h2d 18288 15.5 1.392 1.550 1.392 1.550 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.513 1.515 cp_fm_redistribute_end 50 14.0 1.122 1.490 1.123 1.490 ot_diis_step 108 11.5 0.011 0.011 1.477 1.477 mp_sum_l 7207 12.9 1.096 1.458 1.096 1.458 cp_fm_diag_elpa_base 50 14.0 0.350 1.418 0.364 1.458 acc_transpose_blocks 18288 15.5 0.074 0.075 1.380 1.417 fft3d_ps 1201 14.6 0.507 0.525 1.388 1.397 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.339 1.342 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.317 1.328 grid_collocate_task_list 119 9.7 1.203 1.285 1.203 1.285 wfi_extrapolate 11 7.9 0.001 0.001 1.165 1.165 make_images_data 4572 15.5 0.044 0.049 0.934 1.144 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.803 1.013 acc_transpose_blocks_kernels 18288 16.5 0.213 0.220 0.941 0.974 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.935 0.936 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.881 0.904 mp_alltoall_d11v 2130 13.8 0.734 0.851 0.734 0.851 cp_fm_cholesky_invert 11 10.9 0.825 0.832 0.825 0.832 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.808 0.809 mp_alltoall_z22v 1201 16.6 0.718 0.782 0.718 0.782 jit_kernel_transpose 5 15.6 0.728 0.756 0.728 0.756 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.665 0.731 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.989000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.727273, yerr=1.542778 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 554.102784E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.159 36.971 36.972 qs_mol_dyn_low 1 2.0 0.003 0.005 36.523 36.542 qs_forces 11 3.9 0.002 0.004 35.804 35.804 qs_energies 11 4.9 0.002 0.003 34.064 34.070 scf_env_do_scf 11 5.9 0.000 0.001 28.791 28.792 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.169 25.172 velocity_verlet 10 3.0 0.001 0.002 19.027 19.056 dbcsr_multiply_generic 2286 12.5 0.101 0.107 18.465 18.571 qs_scf_new_mos 108 7.5 0.001 0.001 16.620 16.666 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.619 16.665 ot_scf_mini 108 9.5 0.002 0.003 15.671 15.731 multiply_cannon 2286 13.5 0.233 0.272 14.586 15.001 multiply_cannon_loop 2286 14.5 0.937 0.968 13.586 13.954 ot_mini 108 10.5 0.001 0.001 9.582 9.660 multiply_cannon_multrec 27432 15.5 2.336 3.001 8.583 8.958 qs_ot_get_derivative 108 11.5 0.001 0.001 7.720 7.783 dbcsr_mm_accdrv_process 47916 15.9 5.190 7.068 6.152 7.299 rebuild_ks_matrix 119 8.3 0.000 0.000 6.733 6.783 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.733 6.783 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.998 6.042 sum_up_and_integrate 119 10.3 0.020 0.024 3.976 3.985 integrate_v_rspace 119 11.3 0.002 0.003 3.956 3.965 init_scf_run 11 5.9 0.000 0.001 3.858 3.859 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.858 3.858 init_scf_loop 11 6.9 0.000 0.001 3.595 3.602 qs_ot_get_p 119 10.4 0.001 0.001 3.446 3.531 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.472 3.507 calculate_rho_elec 119 8.7 0.040 0.046 3.472 3.507 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.879 3.272 mp_waitall_1 145218 16.4 2.531 3.105 2.531 3.105 prepare_preconditioner 11 7.9 0.000 0.000 2.709 2.718 make_preconditioner 11 8.9 0.000 0.001 2.709 2.718 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.281 2.624 make_m2s 4572 13.5 0.054 0.056 2.380 2.526 rs_pw_transfer 974 11.9 0.009 0.010 2.336 2.477 calculate_first_density_matrix 1 7.0 0.000 0.002 2.428 2.430 make_images 4572 14.5 0.273 0.332 2.271 2.415 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.068 2.194 apply_single 119 13.6 0.000 0.000 2.068 2.193 calculate_dm_sparse 119 9.5 0.001 0.001 2.043 2.092 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.080 2.089 density_rs2pw 119 9.7 0.003 0.004 1.939 2.072 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.983 2.014 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.900 1.902 grid_integrate_task_list 119 12.3 1.829 1.891 1.829 1.891 pw_transfer 1439 11.6 0.063 0.066 1.859 1.890 ot_diis_step 108 11.5 0.012 0.014 1.818 1.818 jit_kernel_multiply 10 15.9 0.901 1.815 0.901 1.815 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.770 1.803 potential_pw2rs 119 12.3 0.009 0.010 1.756 1.762 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.751 1.751 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.650 1.668 acc_transpose_blocks 27432 15.5 0.111 0.113 1.462 1.490 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.478 1.479 fft3d_ps 1201 14.6 0.534 0.586 1.448 1.475 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.830 1.468 cp_fm_redistribute_end 50 14.0 0.973 1.449 0.974 1.450 fft_wrap_pw1pw2_140 487 13.2 0.087 0.095 1.405 1.439 mp_sum_l 7207 12.9 1.113 1.427 1.113 1.427 cp_fm_diag_elpa_base 50 14.0 0.452 1.384 0.473 1.423 wfi_extrapolate 11 7.9 0.001 0.002 1.384 1.384 grid_collocate_task_list 119 9.7 1.222 1.315 1.222 1.315 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.218 1.227 dbcsr_complete_redistribute 329 12.2 0.138 0.178 0.917 1.203 cp_fm_upper_to_full 72 13.5 0.838 1.163 0.838 1.163 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.140 1.158 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.132 1.133 make_images_data 4572 15.5 0.045 0.049 0.945 1.121 multiply_cannon_sync_h2d 27432 15.5 0.990 1.069 0.990 1.069 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.797 1.010 mp_alltoall_d11v 2130 13.8 0.853 0.997 0.853 0.997 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.694 0.973 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.871 acc_transpose_blocks_kernels 27432 16.5 0.270 0.279 0.836 0.859 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.827 0.834 cp_fm_cholesky_invert 11 10.9 0.828 0.831 0.828 0.831 mp_alltoall_z22v 1201 16.6 0.796 0.819 0.796 0.819 mp_alltoall_i22 627 13.8 0.498 0.818 0.498 0.818 mp_sum_dm 438 4.9 0.701 0.740 0.701 0.740 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.972000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.727273, yerr=4.473984 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 599.928832E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.105 28.715 28.716 qs_mol_dyn_low 1 2.0 0.003 0.004 28.411 28.419 qs_forces 11 3.9 0.002 0.002 28.292 28.293 qs_energies 11 4.9 0.004 0.005 26.608 26.610 scf_env_do_scf 11 5.9 0.000 0.001 21.688 21.688 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.149 19.149 velocity_verlet 10 3.0 0.005 0.006 14.628 14.634 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.509 12.589 qs_scf_new_mos 108 7.5 0.001 0.001 11.345 11.367 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.345 11.367 ot_scf_mini 108 9.5 0.002 0.002 10.649 10.678 multiply_cannon 2286 13.5 0.245 0.260 9.793 10.305 multiply_cannon_loop 2286 14.5 0.331 0.343 8.822 9.031 multiply_cannon_multrec 9144 15.5 1.702 1.941 5.857 6.113 rebuild_ks_matrix 119 8.3 0.000 0.000 5.933 5.956 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.933 5.956 ot_mini 108 10.5 0.001 0.001 5.906 5.941 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.308 5.330 qs_ot_get_derivative 108 11.5 0.001 0.001 4.575 4.605 dbcsr_mm_accdrv_process 12550 15.8 3.062 3.531 4.054 4.145 sum_up_and_integrate 119 10.3 0.022 0.023 3.652 3.657 integrate_v_rspace 119 11.3 0.003 0.003 3.630 3.635 init_scf_run 11 5.9 0.000 0.001 3.426 3.426 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.426 3.426 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.330 3.337 calculate_rho_elec 119 8.7 0.059 0.061 3.329 3.337 qs_ot_get_p 119 10.4 0.001 0.001 2.904 2.951 init_scf_loop 11 6.9 0.000 0.000 2.518 2.518 mp_waitall_1 121218 16.5 1.893 2.489 1.893 2.489 calculate_first_density_matrix 1 7.0 0.000 0.000 2.270 2.271 make_m2s 4572 13.5 0.035 0.036 1.886 2.071 make_images 4572 14.5 0.266 0.298 1.796 1.981 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.927 1.931 grid_integrate_task_list 119 12.3 1.853 1.917 1.853 1.917 rs_pw_transfer 974 11.9 0.008 0.009 1.808 1.909 density_rs2pw 119 9.7 0.003 0.004 1.717 1.819 pw_transfer 1439 11.6 0.064 0.066 1.782 1.789 prepare_preconditioner 11 7.9 0.000 0.000 1.771 1.776 make_preconditioner 11 8.9 0.000 0.000 1.771 1.776 calculate_dm_sparse 119 9.5 0.000 0.000 1.724 1.744 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.722 1.723 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.692 1.699 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.655 1.681 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.672 1.674 jit_kernel_multiply 9 15.8 0.954 1.598 0.954 1.598 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.573 1.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.488 1.495 potential_pw2rs 119 12.3 0.010 0.011 1.433 1.438 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.421 1.422 cp_fm_redistribute_end 50 14.0 0.709 1.397 0.710 1.398 cp_fm_diag_elpa_base 50 14.0 0.640 1.314 0.687 1.378 fft3d_ps 1201 14.6 0.541 0.553 1.357 1.365 fft_wrap_pw1pw2_140 487 13.2 0.084 0.087 1.355 1.364 grid_collocate_task_list 119 9.7 1.274 1.345 1.274 1.345 ot_diis_step 108 11.5 0.012 0.013 1.318 1.318 qs_energies_init_hamiltonians 11 5.9 0.008 0.010 1.241 1.241 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.204 1.219 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.193 1.215 apply_single 119 13.6 0.000 0.000 1.192 1.214 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.123 1.129 hybrid_alltoall_any 4725 16.4 0.062 0.177 0.867 1.116 wfi_extrapolate 11 7.9 0.001 0.001 1.111 1.111 make_images_data 4572 15.5 0.039 0.042 0.887 1.103 acc_transpose_blocks 9144 15.5 0.038 0.039 0.948 0.967 mp_alltoall_d11v 2130 13.8 0.875 0.964 0.875 0.964 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.916 cp_fm_cholesky_invert 11 10.9 0.905 0.910 0.905 0.910 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.343 0.801 multiply_cannon_sync_h2d 9144 15.5 0.712 0.800 0.712 0.800 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.783 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.749 0.751 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.683 0.734 mp_allgather_i34 2286 14.5 0.286 0.729 0.286 0.729 mp_alltoall_z22v 1201 16.6 0.690 0.723 0.690 0.723 acc_transpose_blocks_kernels 9144 16.5 0.118 0.122 0.706 0.721 jit_kernel_transpose 5 15.6 0.588 0.601 0.588 0.601 dbcsr_complete_redistribute 329 12.2 0.167 0.189 0.561 0.589 qs_create_task_list 11 7.9 0.001 0.001 0.553 0.578 generate_qs_task_list 11 8.9 0.190 0.212 0.553 0.577 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.716000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.090909, yerr=4.944318 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 738.041856E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.042 40.790 40.790 qs_mol_dyn_low 1 2.0 0.003 0.004 40.466 40.474 qs_forces 11 3.9 0.001 0.002 40.403 40.404 qs_energies 11 4.9 0.013 0.014 38.452 38.456 scf_env_do_scf 11 5.9 0.001 0.001 32.726 32.727 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.802 24.803 velocity_verlet 10 3.0 0.002 0.002 23.045 23.050 dbcsr_multiply_generic 2286 12.5 0.101 0.103 17.502 17.671 qs_scf_new_mos 108 7.5 0.001 0.001 15.862 15.962 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.861 15.962 ot_scf_mini 108 9.5 0.002 0.002 14.780 14.880 multiply_cannon 2286 13.5 0.305 0.312 13.547 14.483 multiply_cannon_loop 2286 14.5 0.344 0.351 12.289 13.205 ot_mini 108 10.5 0.001 0.001 8.825 8.940 multiply_cannon_multrec 9144 15.5 3.333 4.567 8.527 8.624 init_scf_loop 11 6.9 0.000 0.000 7.897 7.899 rebuild_ks_matrix 119 8.3 0.000 0.000 6.908 7.048 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.907 7.047 prepare_preconditioner 11 7.9 0.000 0.000 6.976 6.989 make_preconditioner 11 8.9 0.000 0.000 6.976 6.989 qs_ot_get_derivative 108 11.5 0.001 0.001 6.780 6.877 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.511 6.862 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.239 6.365 dbcsr_mm_accdrv_process 12550 15.8 3.996 5.604 5.071 6.341 cp_fm_upper_to_full 72 14.2 3.177 4.581 3.177 4.581 sum_up_and_integrate 119 10.3 0.038 0.038 3.691 3.697 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.679 3.683 calculate_rho_elec 119 8.7 0.118 0.121 3.678 3.682 init_scf_run 11 5.9 0.000 0.001 3.680 3.680 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.679 3.680 integrate_v_rspace 119 11.3 0.003 0.003 3.653 3.658 mp_waitall_1 97218 16.6 2.682 3.575 2.682 3.575 qs_ot_get_p 119 10.4 0.001 0.001 3.197 3.338 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.486 2.915 dbcsr_complete_redistribute 329 12.2 0.290 0.294 2.004 2.853 make_m2s 4572 13.5 0.038 0.038 2.383 2.560 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.516 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.204 2.491 apply_single 119 13.6 0.000 0.000 2.204 2.491 make_images 4572 14.5 0.352 0.383 2.262 2.441 mp_alltoall_i22 627 13.8 1.496 2.335 1.496 2.335 calculate_first_density_matrix 1 7.0 0.000 0.000 2.284 2.287 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.460 2.282 calculate_dm_sparse 119 9.5 0.000 0.000 2.150 2.168 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.321 2.160 pw_transfer 1439 11.6 0.067 0.068 2.082 2.087 ot_diis_step 108 11.5 0.014 0.014 2.015 2.016 grid_integrate_task_list 119 12.3 2.001 2.014 2.001 2.014 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 1.987 1.992 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.919 1.920 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.895 1.896 density_rs2pw 119 9.7 0.003 0.003 1.834 1.852 mp_sum_l 7207 12.9 1.032 1.772 1.032 1.772 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.766 1.767 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.691 1.742 jit_kernel_multiply 10 15.4 1.047 1.728 1.047 1.728 fft_wrap_pw1pw2_140 487 13.2 0.086 0.087 1.651 1.658 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.643 1.644 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.609 1.638 fft3d_ps 1201 14.6 0.573 0.587 1.621 1.626 cp_fm_cholesky_invert 11 10.9 1.583 1.586 1.583 1.586 rs_pw_transfer 974 11.9 0.009 0.009 1.478 1.517 grid_collocate_task_list 119 9.7 1.444 1.459 1.444 1.459 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.151 1.414 make_images_data 4572 15.5 0.042 0.045 1.171 1.394 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.367 1.367 cp_fm_diag_elpa_base 50 14.0 1.222 1.274 1.365 1.366 wfi_extrapolate 11 7.9 0.001 0.001 1.338 1.338 potential_pw2rs 119 12.3 0.014 0.014 1.270 1.273 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.218 1.226 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.151 1.173 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.106 1.123 multiply_cannon_sync_h2d 9144 15.5 1.040 1.042 1.040 1.042 mp_alltoall_d11v 2130 13.8 1.015 1.030 1.015 1.030 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.987 1.022 qs_create_task_list 11 7.9 0.001 0.001 0.942 0.955 generate_qs_task_list 11 8.9 0.372 0.392 0.941 0.954 mp_alltoall_z22v 1201 16.6 0.912 0.928 0.912 0.928 acc_transpose_blocks 9144 15.5 0.038 0.038 0.904 0.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.880 0.893 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.790000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.636364, yerr=14.169575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 500.166656E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 191650. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.061 83.662 83.663 qs_mol_dyn_low 1 2.0 0.003 0.030 83.044 83.368 qs_forces 11 3.9 0.014 0.019 82.869 82.870 qs_energies 11 4.9 0.011 0.011 79.996 80.012 scf_env_do_scf 11 5.9 0.000 0.001 71.132 71.134 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.427 65.427 dbcsr_multiply_generic 2055 12.4 0.104 0.107 52.219 52.486 qs_scf_new_mos 99 7.5 0.000 0.001 48.226 48.348 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.226 48.348 ot_scf_mini 99 9.5 0.002 0.002 45.782 45.881 multiply_cannon 2055 13.4 0.179 0.184 42.666 43.376 velocity_verlet 10 3.0 0.001 0.002 42.450 42.452 multiply_cannon_loop 2055 14.4 1.569 1.604 41.642 42.366 ot_mini 99 10.5 0.001 0.001 27.728 27.830 qs_ot_get_derivative 99 11.5 0.001 0.001 20.910 21.018 multiply_cannon_multrec 49320 15.4 12.050 12.964 17.135 17.800 rebuild_ks_matrix 110 8.3 0.000 0.001 14.687 14.799 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.686 14.798 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.898 13.003 mp_waitall_1 241148 16.1 11.857 12.891 11.857 12.891 multiply_cannon_sync_h2d 49320 15.4 9.947 10.613 9.947 10.613 qs_ot_get_p 110 10.4 0.001 0.001 9.480 9.641 multiply_cannon_metrocomm3 49320 15.4 0.075 0.079 6.967 8.097 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.152 7.748 apply_single 110 13.6 0.000 0.000 7.152 7.748 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.099 7.631 sum_up_and_integrate 110 10.3 0.023 0.027 7.240 7.256 integrate_v_rspace 110 11.3 0.002 0.003 7.217 7.239 init_scf_run 11 5.9 0.000 0.001 6.815 6.815 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.815 6.815 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.757 6.814 ot_diis_step 99 11.5 0.006 0.006 6.535 6.536 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.281 6.418 calculate_rho_elec 110 8.6 0.020 0.024 6.281 6.417 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.110 6.150 mp_sum_l 6514 12.8 5.152 5.874 5.152 5.874 init_scf_loop 11 6.9 0.000 0.000 5.677 5.677 dbcsr_mm_accdrv_process 87628 16.1 2.095 2.192 4.965 5.250 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.074 5.074 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.577 4.578 cp_fm_redistribute_end 48 14.0 3.986 4.550 3.990 4.551 cp_fm_diag_elpa_base 48 14.0 0.554 4.440 0.557 4.466 rs_pw_transfer 902 11.9 0.012 0.014 4.120 4.263 make_m2s 4110 13.4 0.061 0.065 3.946 4.070 multiply_cannon_metrocomm1 49320 15.4 0.060 0.065 2.763 4.058 wfi_extrapolate 11 7.9 0.001 0.001 4.022 4.022 make_images 4110 14.4 0.178 0.191 3.850 3.976 calculate_dm_sparse 110 9.5 0.000 0.001 3.807 3.891 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.655 3.659 density_rs2pw 110 9.6 0.004 0.004 3.369 3.541 prepare_preconditioner 11 7.9 0.000 0.000 3.492 3.511 make_preconditioner 11 8.9 0.000 0.000 3.492 3.511 grid_integrate_task_list 110 12.3 3.258 3.379 3.258 3.379 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.323 3.378 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.236 3.278 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.229 3.267 pw_transfer 1331 11.6 0.054 0.065 2.879 2.942 potential_pw2rs 110 12.3 0.006 0.007 2.850 2.870 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.788 2.854 calculate_first_density_matrix 1 7.0 0.000 0.001 2.707 2.712 jit_kernel_multiply 13 15.9 2.585 2.620 2.585 2.620 mp_alltoall_d11v 2046 13.8 2.138 2.581 2.138 2.581 fft_wrap_pw1pw2_140 451 13.1 0.168 0.186 2.342 2.412 fft3d_ps 1111 14.6 0.753 0.837 2.327 2.382 acc_transpose_blocks 49320 15.4 0.213 0.224 2.187 2.270 grid_collocate_task_list 110 9.6 2.085 2.181 2.085 2.181 mp_sum_d 3883 11.9 1.512 1.969 1.512 1.969 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.929 1.941 make_images_data 4110 15.4 0.043 0.046 1.800 1.933 mp_waitany 14300 13.8 1.722 1.912 1.722 1.912 cp_fm_cholesky_invert 11 10.9 1.886 1.891 1.886 1.891 hybrid_alltoall_any 4261 16.3 0.081 0.481 1.561 1.821 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.663000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=474.818182, yerr=2.248967 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 586.915840E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 1905003. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.052 69.441 69.442 qs_mol_dyn_low 1 2.0 0.003 0.006 69.160 69.170 qs_forces 11 3.9 0.003 0.007 68.876 68.878 qs_energies 11 4.9 0.001 0.001 65.560 65.564 scf_env_do_scf 11 5.9 0.000 0.001 56.793 56.796 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.891 48.891 dbcsr_multiply_generic 2055 12.4 0.113 0.117 37.854 38.009 velocity_verlet 10 3.0 0.001 0.002 36.580 36.581 qs_scf_new_mos 99 7.5 0.001 0.001 32.773 32.926 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.772 32.925 multiply_cannon 2055 13.4 0.221 0.242 31.076 32.366 ot_scf_mini 99 9.5 0.003 0.003 31.092 31.233 multiply_cannon_loop 2055 14.4 0.932 0.952 29.737 30.768 ot_mini 99 10.5 0.001 0.001 18.411 18.560 multiply_cannon_multrec 24660 15.4 7.614 9.246 13.799 15.619 rebuild_ks_matrix 110 8.3 0.000 0.001 13.807 13.945 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.807 13.944 qs_ot_get_derivative 99 11.5 0.001 0.002 12.581 12.733 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.186 12.300 mp_waitall_1 186928 16.3 7.934 10.336 7.934 10.336 multiply_cannon_sync_h2d 24660 15.4 7.042 8.006 7.042 8.006 init_scf_loop 11 6.9 0.000 0.000 7.866 7.866 multiply_cannon_metrocomm3 24660 15.4 0.071 0.072 5.199 7.696 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.525 7.298 apply_single 110 13.6 0.000 0.001 6.525 7.297 sum_up_and_integrate 110 10.3 0.028 0.033 6.684 6.695 integrate_v_rspace 110 11.3 0.002 0.003 6.655 6.668 init_scf_run 11 5.9 0.000 0.001 6.342 6.343 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.342 6.343 dbcsr_mm_accdrv_process 52282 16.1 4.715 5.629 6.025 6.281 qs_ot_get_p 110 10.4 0.001 0.001 6.014 6.177 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.883 5.893 calculate_rho_elec 110 8.6 0.039 0.047 5.883 5.893 prepare_preconditioner 11 7.9 0.000 0.000 5.840 5.853 make_preconditioner 11 8.9 0.000 0.000 5.840 5.853 ot_diis_step 99 11.5 0.010 0.012 5.774 5.774 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.409 5.570 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.725 5.437 make_m2s 4110 13.4 0.057 0.060 4.269 4.743 make_images 4110 14.4 0.396 0.441 4.160 4.631 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.100 4.123 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.666 3.667 wfi_extrapolate 11 7.9 0.001 0.001 3.554 3.554 pw_transfer 1331 11.6 0.066 0.073 3.347 3.487 rs_pw_transfer 902 11.9 0.012 0.013 3.231 3.444 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.236 3.379 grid_integrate_task_list 110 12.3 3.160 3.369 3.160 3.369 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.278 3.354 density_rs2pw 110 9.6 0.004 0.004 3.178 3.349 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.266 3.267 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.122 3.124 cp_fm_redistribute_end 48 14.0 2.330 3.098 2.331 3.098 cp_fm_diag_elpa_base 48 14.0 0.733 2.970 0.764 3.061 calculate_dm_sparse 110 9.5 0.001 0.001 2.986 3.012 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.918 2.981 make_images_data 4110 15.4 0.047 0.051 2.369 2.869 fft_wrap_pw1pw2_140 451 13.1 0.201 0.221 2.681 2.823 hybrid_alltoall_any 4261 16.3 0.101 0.439 2.075 2.777 cp_fm_cholesky_invert 11 10.9 2.744 2.751 2.744 2.751 fft3d_ps 1111 14.6 1.070 1.269 2.591 2.720 calculate_first_density_matrix 1 7.0 0.001 0.008 2.702 2.706 potential_pw2rs 110 12.3 0.009 0.009 2.552 2.559 mp_sum_l 6514 12.8 1.899 2.454 1.899 2.454 grid_collocate_task_list 110 9.6 2.118 2.256 2.118 2.256 mp_alltoall_d11v 2046 13.8 1.820 2.069 1.820 2.069 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.982 2.004 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.907 1.909 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.784 1.804 jit_kernel_multiply 9 16.4 0.955 1.674 0.955 1.674 mp_allgather_i34 2055 14.4 0.667 1.633 0.667 1.633 multiply_cannon_metrocomm4 22605 15.4 0.074 0.079 0.776 1.609 acc_transpose_blocks 24660 15.4 0.106 0.108 1.537 1.569 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.539 1.549 mp_irecv_dv 57340 16.2 0.651 1.488 0.651 1.488 dbcsr_complete_redistribute 325 12.2 0.237 0.300 1.201 1.479 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.370 1.478 cp_fm_cholesky_decompose 22 10.9 1.423 1.431 1.423 1.431 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.442000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.818182, yerr=7.940897 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 658.567168E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.091 70.746 70.747 qs_mol_dyn_low 1 2.0 0.004 0.007 70.279 70.289 qs_forces 11 3.9 0.002 0.004 70.207 70.209 qs_energies 11 4.9 0.001 0.002 66.992 66.996 scf_env_do_scf 11 5.9 0.000 0.001 49.980 49.980 scf_env_do_scf_inner_loop 99 6.5 0.003 0.012 41.129 41.130 dbcsr_multiply_generic 2055 12.4 0.109 0.112 37.750 38.075 velocity_verlet 10 3.0 0.002 0.002 32.999 33.001 multiply_cannon 2055 13.4 0.212 0.224 30.964 32.380 multiply_cannon_loop 2055 14.4 0.621 0.635 29.681 30.630 qs_scf_new_mos 99 7.5 0.001 0.001 26.293 26.380 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.293 26.379 ot_scf_mini 99 9.5 0.004 0.014 25.049 25.160 init_scf_run 11 5.9 0.000 0.001 14.588 14.588 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.587 14.588 ot_mini 99 10.5 0.008 0.057 13.917 14.160 rebuild_ks_matrix 110 8.3 0.000 0.000 12.410 12.540 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.409 12.540 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.605 11.606 calculate_first_density_matrix 1 7.0 0.000 0.001 11.462 11.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.207 11.267 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.952 11.067 multiply_cannon_multrec 16440 15.4 3.969 5.212 9.737 10.899 mp_waitall_1 146766 16.3 7.332 10.543 7.332 10.543 acc_transpose_blocks 16440 15.4 0.071 0.074 9.953 9.995 acc_transpose_blocks_kernels 16440 16.4 0.209 0.214 9.531 9.569 qs_ot_get_derivative 99 11.5 0.001 0.001 9.353 9.468 jit_kernel_transpose 5 15.6 9.322 9.359 9.322 9.359 init_scf_loop 11 6.9 0.000 0.000 8.814 8.816 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.232 7.262 prepare_preconditioner 11 7.9 0.000 0.000 7.021 7.040 make_preconditioner 11 8.9 0.000 0.000 7.021 7.040 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.353 6.697 sum_up_and_integrate 110 10.3 0.033 0.034 6.608 6.623 integrate_v_rspace 110 11.3 0.002 0.003 6.575 6.590 qs_ot_get_p 110 10.4 0.001 0.001 6.070 6.191 dbcsr_mm_accdrv_process 34862 16.1 4.878 5.308 5.622 5.832 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.694 5.705 calculate_rho_elec 110 8.6 0.058 0.058 5.694 5.705 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 5.004 5.437 apply_single 110 13.6 0.000 0.000 5.004 5.437 make_m2s 4110 13.4 0.050 0.052 4.304 4.692 ot_diis_step 99 11.5 0.039 0.235 4.515 4.622 make_images 4110 14.4 0.389 0.505 4.189 4.575 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.338 4.342 multiply_cannon_sync_h2d 16440 15.4 3.713 4.288 3.713 4.288 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.989 3.989 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.176 3.795 grid_integrate_task_list 110 12.3 3.185 3.407 3.185 3.407 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.387 3.390 cp_fm_redistribute_end 48 14.0 2.108 3.352 2.112 3.354 cp_fm_diag_elpa_base 48 14.0 1.174 3.187 1.234 3.297 rs_pw_transfer 902 11.9 0.010 0.011 3.062 3.296 density_rs2pw 110 9.6 0.004 0.004 2.966 3.202 pw_transfer 1331 11.6 0.066 0.073 3.174 3.186 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.062 3.075 wfi_extrapolate 11 7.9 0.001 0.001 3.041 3.041 make_images_data 4110 15.4 0.044 0.047 2.451 2.970 hybrid_alltoall_any 4261 16.3 0.104 0.374 2.207 2.918 cp_fm_cholesky_invert 11 10.9 2.860 2.867 2.860 2.867 calculate_dm_sparse 110 9.5 0.001 0.001 2.563 2.592 fft_wrap_pw1pw2_140 451 13.1 0.212 0.216 2.557 2.572 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.485 2.542 mp_sum_l 6514 12.8 1.869 2.521 1.869 2.521 potential_pw2rs 110 12.3 0.011 0.011 2.469 2.475 fft3d_ps 1111 14.6 1.062 1.069 2.375 2.388 grid_collocate_task_list 110 9.6 2.176 2.354 2.176 2.354 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.858 2.295 mp_irecv_dv 48980 15.7 0.788 2.172 0.788 2.172 mp_alltoall_d11v 2046 13.8 1.842 2.154 1.842 2.154 qs_energies_init_hamiltonians 11 5.9 0.030 0.043 1.988 1.989 dbcsr_complete_redistribute 325 12.2 0.333 0.370 1.512 1.961 cp_fm_upper_to_full 70 13.6 1.367 1.845 1.367 1.845 cp_fm_cholesky_decompose 22 10.9 1.697 1.718 1.697 1.718 mp_allgather_i34 2055 14.4 0.607 1.681 0.607 1.681 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.661 1.678 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.499 1.512 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.378 1.503 jit_kernel_multiply 8 16.9 0.352 1.493 0.352 1.493 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.032 1.478 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=70.747000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.909091, yerr=7.051171 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 734.941184E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.084 0.176 74.580 74.581 qs_mol_dyn_low 1 2.0 0.004 0.006 74.003 74.012 qs_forces 11 3.9 0.002 0.004 73.934 73.935 qs_energies 11 4.9 0.005 0.016 70.547 70.551 scf_env_do_scf 11 5.9 0.002 0.011 53.348 53.351 scf_env_do_scf_inner_loop 99 6.5 0.007 0.028 41.242 41.246 dbcsr_multiply_generic 2055 12.4 0.116 0.119 38.090 38.265 velocity_verlet 10 3.0 0.004 0.007 37.023 37.025 multiply_cannon 2055 13.4 0.245 0.266 31.054 32.071 multiply_cannon_loop 2055 14.4 0.885 0.910 29.619 30.189 qs_scf_new_mos 99 7.5 0.001 0.001 26.600 26.707 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.600 26.706 ot_scf_mini 99 9.5 0.003 0.004 24.967 25.079 ot_mini 99 10.5 0.001 0.001 14.280 14.416 init_scf_run 11 5.9 0.000 0.001 14.343 14.344 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.343 14.343 multiply_cannon_multrec 24660 15.4 4.212 6.673 12.660 13.993 rebuild_ks_matrix 110 8.3 0.000 0.000 12.037 12.146 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.035 12.037 12.146 init_scf_loop 11 6.9 0.007 0.037 12.063 12.073 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.344 11.345 calculate_first_density_matrix 1 7.0 0.000 0.001 11.238 11.240 mp_waitall_1 126806 16.4 5.789 11.150 5.789 11.150 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.965 11.001 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.654 10.747 qs_ot_get_derivative 99 11.5 0.001 0.001 10.135 10.253 prepare_preconditioner 11 7.9 0.000 0.000 10.143 10.160 make_preconditioner 11 8.9 0.000 0.001 10.143 10.160 acc_transpose_blocks 24660 15.4 0.104 0.105 8.742 10.084 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.345 9.819 acc_transpose_blocks_kernels 24660 16.4 0.306 0.312 8.098 9.425 dbcsr_mm_accdrv_process 52304 16.0 6.917 8.242 8.301 9.190 jit_kernel_transpose 5 15.6 7.792 9.115 7.792 9.115 sum_up_and_integrate 110 10.3 0.037 0.039 6.440 6.453 integrate_v_rspace 110 11.3 0.003 0.009 6.402 6.415 qs_ot_get_p 110 10.4 0.001 0.001 5.854 5.993 multiply_cannon_metrocomm1 24660 15.4 0.034 0.035 1.560 5.862 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.806 5.818 calculate_rho_elec 110 8.6 0.077 0.081 5.805 5.817 make_m2s 4110 13.4 0.059 0.062 5.344 5.685 make_images 4110 14.4 0.574 0.694 5.203 5.541 cp_fm_upper_to_full 70 13.8 3.302 4.713 3.302 4.713 ot_diis_step 99 11.5 0.012 0.014 4.107 4.107 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.019 4.081 apply_single 110 13.6 0.000 0.000 4.019 4.080 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.906 3.920 dbcsr_complete_redistribute 325 12.2 0.414 0.458 2.741 3.896 grid_integrate_task_list 110 12.3 3.272 3.436 3.272 3.436 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.418 3.418 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.509 3.373 multiply_cannon_sync_h2d 24660 15.4 3.183 3.368 3.183 3.368 pw_transfer 1331 11.6 0.066 0.073 3.342 3.368 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.312 3.363 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.192 3.333 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.232 3.261 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.119 3.179 density_rs2pw 110 9.6 0.004 0.004 2.931 3.101 wfi_extrapolate 11 7.9 0.001 0.001 2.995 2.995 hybrid_alltoall_any 4261 16.3 0.119 0.456 2.352 2.989 make_images_data 4110 15.4 0.046 0.050 2.626 2.979 calculate_dm_sparse 110 9.5 0.001 0.001 2.933 2.960 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.789 2.908 rs_pw_transfer 902 11.9 0.010 0.011 2.704 2.904 cp_fm_cholesky_invert 11 10.9 2.869 2.876 2.869 2.876 mp_alltoall_i22 605 13.7 1.698 2.875 1.698 2.875 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.847 2.849 cp_fm_redistribute_end 48 14.0 1.416 2.810 1.417 2.811 cp_fm_diag_elpa_base 48 14.0 1.311 2.677 1.391 2.786 fft_wrap_pw1pw2_140 451 13.1 0.205 0.214 2.708 2.738 fft3d_ps 1111 14.6 1.062 1.094 2.531 2.547 grid_collocate_task_list 110 9.6 2.220 2.428 2.220 2.428 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.330 2.331 mp_alltoall_d11v 2046 13.8 1.911 2.270 1.911 2.270 potential_pw2rs 110 12.3 0.013 0.013 2.226 2.237 jit_kernel_multiply 11 15.9 1.051 2.017 1.051 2.017 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.711 1.745 cp_fm_cholesky_decompose 22 10.9 1.693 1.740 1.693 1.740 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.604 1.712 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.641 mp_sum_l 6514 12.8 1.069 1.591 1.069 1.591 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.546 1.564 multiply_cannon_metrocomm4 20550 15.4 0.056 0.059 0.844 1.535 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=74.581000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.727273, yerr=10.055219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 826.642432E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.040 66.084 66.084 qs_mol_dyn_low 1 2.0 0.003 0.011 65.804 65.824 qs_forces 11 3.9 0.005 0.014 65.695 65.698 qs_energies 11 4.9 0.001 0.002 62.009 62.018 scf_env_do_scf 11 5.9 0.000 0.001 44.922 44.922 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.635 36.636 dbcsr_multiply_generic 2055 12.4 0.105 0.106 31.911 32.026 velocity_verlet 10 3.0 0.030 0.044 31.585 31.588 multiply_cannon 2055 13.4 0.252 0.281 26.242 27.568 multiply_cannon_loop 2055 14.4 0.322 0.333 24.823 25.134 qs_scf_new_mos 99 7.5 0.001 0.001 21.689 21.724 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.688 21.723 ot_scf_mini 99 9.5 0.002 0.002 20.425 20.449 init_scf_run 11 5.9 0.000 0.001 13.932 13.932 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.931 13.932 mp_waitall_1 106626 16.5 9.574 13.242 9.574 13.242 rebuild_ks_matrix 110 8.3 0.000 0.000 11.601 11.624 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.601 11.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.270 11.272 calculate_first_density_matrix 1 7.0 0.000 0.000 11.100 11.101 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.871 10.882 ot_mini 99 10.5 0.001 0.001 10.774 10.801 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.310 10.329 acc_transpose_blocks 8220 15.4 0.036 0.037 6.225 9.642 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 3.638 9.595 acc_transpose_blocks_kernels 8220 16.4 0.110 0.114 5.991 9.404 jit_kernel_transpose 5 15.6 5.881 9.292 5.881 9.292 multiply_cannon_multrec 8220 15.4 3.314 4.688 7.652 8.610 init_scf_loop 11 6.9 0.000 0.000 8.237 8.239 qs_ot_get_derivative 99 11.5 0.001 0.001 6.971 6.995 prepare_preconditioner 11 7.9 0.000 0.000 6.602 6.605 make_preconditioner 11 8.9 0.000 0.000 6.602 6.605 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 3.496 6.484 sum_up_and_integrate 110 10.3 0.048 0.049 6.308 6.318 integrate_v_rspace 110 11.3 0.003 0.003 6.260 6.271 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.186 6.263 qs_ot_get_p 110 10.4 0.001 0.001 5.702 5.721 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.655 5.668 calculate_rho_elec 110 8.6 0.115 0.116 5.654 5.667 dbcsr_mm_accdrv_process 17442 15.9 2.806 4.163 4.208 5.254 make_m2s 4110 13.4 0.039 0.040 4.288 4.562 make_images 4110 14.4 0.632 0.688 4.157 4.431 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.205 4.209 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.877 3.878 ot_diis_step 99 11.5 0.012 0.012 3.778 3.779 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.686 3.707 apply_single 110 13.6 0.000 0.000 3.686 3.707 grid_integrate_task_list 110 12.3 3.362 3.515 3.362 3.515 cp_fm_cholesky_invert 11 10.9 3.300 3.304 3.300 3.304 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.264 3.265 pw_transfer 1331 11.6 0.066 0.072 3.226 3.241 cp_fm_redistribute_end 48 14.0 0.833 3.218 0.840 3.221 cp_fm_diag_elpa_base 48 14.0 2.192 3.004 2.371 3.167 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.115 3.134 multiply_cannon_sync_h2d 8220 15.4 2.918 3.034 2.918 3.034 density_rs2pw 110 9.6 0.004 0.004 2.734 2.826 make_images_data 4110 15.4 0.038 0.043 2.366 2.800 wfi_extrapolate 11 7.9 0.001 0.001 2.742 2.742 qs_energies_init_hamiltonians 11 5.9 0.007 0.021 2.695 2.701 hybrid_alltoall_any 4261 16.3 0.199 0.862 2.262 2.649 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 2.617 2.638 rs_pw_transfer 902 11.9 0.010 0.010 2.475 2.599 calculate_dm_sparse 110 9.5 0.001 0.001 2.545 2.577 grid_collocate_task_list 110 9.6 2.326 2.504 2.326 2.504 fft3d_ps 1111 14.6 1.118 1.142 2.373 2.387 potential_pw2rs 110 12.3 0.015 0.016 2.111 2.119 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.056 2.073 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 1.992 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.913 1.927 cp_fm_cholesky_decompose 22 10.9 1.880 1.898 1.880 1.898 jit_kernel_multiply 10 15.8 1.094 1.823 1.094 1.823 mp_alltoall_d11v 2046 13.8 1.620 1.753 1.620 1.753 dbcsr_complete_redistribute 325 12.2 0.568 0.607 1.538 1.641 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.518 1.638 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.627 1.630 mp_allgather_i34 2055 14.4 0.601 1.627 0.601 1.627 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.483 1.494 qs_create_task_list 11 7.9 0.000 0.001 1.232 1.331 generate_qs_task_list 11 8.9 0.378 0.446 1.232 1.331 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=66.084000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=774.818182, yerr=12.481391 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 1.178763E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.083 0.149 90.449 90.450 qs_mol_dyn_low 1 2.0 0.003 0.004 89.906 89.914 qs_forces 11 3.9 0.002 0.002 89.806 89.807 qs_energies 11 4.9 0.001 0.001 85.597 85.600 scf_env_do_scf 11 5.9 0.001 0.001 74.499 74.500 velocity_verlet 10 3.0 0.008 0.010 56.826 56.836 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.301 45.302 dbcsr_multiply_generic 2055 12.4 0.128 0.130 30.538 30.623 init_scf_loop 11 6.9 0.000 0.000 29.119 29.120 qs_scf_new_mos 99 7.5 0.001 0.001 28.272 28.331 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.272 28.330 prepare_preconditioner 11 7.9 0.000 0.000 27.118 27.128 make_preconditioner 11 8.9 0.000 0.000 27.118 27.128 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.383 26.588 ot_scf_mini 99 9.5 0.002 0.002 26.513 26.556 multiply_cannon 2055 13.4 0.344 0.375 22.821 23.706 multiply_cannon_loop 2055 14.4 0.341 0.344 20.910 21.238 cp_fm_upper_to_full 70 14.2 12.642 18.100 12.642 18.100 ot_mini 99 10.5 0.001 0.001 14.523 14.567 rebuild_ks_matrix 110 8.3 0.001 0.001 13.702 13.797 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.701 13.796 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.413 12.498 dbcsr_complete_redistribute 325 12.2 1.020 1.047 7.418 10.631 multiply_cannon_multrec 8220 15.4 4.426 4.689 10.122 10.456 mp_waitall_1 87304 16.6 8.998 10.148 8.998 10.148 qs_ot_get_derivative 99 11.5 0.001 0.001 9.742 9.788 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.323 9.548 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.720 8.919 mp_alltoall_i22 605 13.7 5.404 8.650 5.404 8.650 sum_up_and_integrate 110 10.3 0.089 0.090 6.933 6.948 integrate_v_rspace 110 11.3 0.003 0.003 6.843 6.858 init_scf_run 11 5.9 0.000 0.001 6.831 6.831 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.830 6.831 qs_ot_get_p 110 10.4 0.001 0.001 6.686 6.773 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.701 6.736 calculate_rho_elec 110 8.6 0.226 0.227 6.701 6.735 make_m2s 4110 13.4 0.043 0.043 5.633 6.205 make_images 4110 14.4 0.872 0.915 5.446 6.016 cp_fm_cholesky_invert 11 10.9 5.991 5.996 5.991 5.996 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.394 5.819 dbcsr_mm_accdrv_process 11614 15.7 3.242 3.644 5.552 5.804 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.783 5.282 apply_single 110 13.6 0.000 0.000 4.783 5.282 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.805 4.812 ot_diis_step 99 11.5 0.016 0.016 4.740 4.740 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.343 4.344 pw_transfer 1331 11.6 0.073 0.074 4.038 4.046 multiply_cannon_sync_h2d 8220 15.4 3.950 3.955 3.950 3.955 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.914 3.922 make_images_data 4110 15.4 0.041 0.044 3.129 3.837 hybrid_alltoall_any 4261 16.3 0.255 0.553 3.002 3.796 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.765 3.767 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.748 3.749 cp_fm_diag_elpa_base 48 14.0 3.208 3.405 3.746 3.747 grid_integrate_task_list 110 12.3 3.673 3.736 3.673 3.736 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.642 3.643 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.070 3.518 wfi_extrapolate 11 7.9 0.001 0.001 3.433 3.433 fft_wrap_pw1pw2_140 451 13.1 0.217 0.220 3.284 3.296 density_rs2pw 110 9.6 0.004 0.004 3.280 3.292 calculate_first_density_matrix 1 7.0 0.000 0.000 3.291 3.292 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.187 3.234 calculate_dm_sparse 110 9.5 0.001 0.001 3.127 3.143 fft3d_ps 1111 14.6 1.265 1.273 3.120 3.128 grid_collocate_task_list 110 9.6 2.638 2.656 2.638 2.656 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.592 2.634 rs_pw_transfer 902 11.9 0.011 0.011 2.478 2.525 jit_kernel_multiply 10 15.3 2.109 2.523 2.109 2.523 potential_pw2rs 110 12.3 0.021 0.021 2.346 2.350 cp_fm_cholesky_decompose 22 10.9 2.244 2.259 2.244 2.259 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.180 2.241 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.098 2.205 mp_alltoall_d11v 2046 13.8 2.017 2.075 2.017 2.075 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.825 1.989 qs_create_task_list 11 7.9 0.000 0.001 1.901 1.944 generate_qs_task_list 11 8.9 0.738 0.791 1.900 1.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.897 1.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.450000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1108.181818, yerr=21.982713 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.064832E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 3123704. MP_ISendRecv 48640 18752. MP_Wait 66796 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.054 214.504 214.505 qs_mol_dyn_low 1 2.0 0.003 0.004 214.047 214.060 qs_forces 11 3.9 0.003 0.004 213.950 213.951 qs_energies 11 4.9 0.004 0.013 208.344 208.361 scf_env_do_scf 11 5.9 0.001 0.002 182.756 182.760 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 161.285 161.287 dbcsr_multiply_generic 2507 12.6 0.175 0.178 133.065 133.824 velocity_verlet 10 3.0 0.001 0.002 124.066 124.067 qs_scf_new_mos 117 7.6 0.001 0.001 121.579 121.773 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.578 121.772 ot_scf_mini 117 9.6 0.003 0.003 115.008 115.210 multiply_cannon 2507 13.6 0.238 0.244 109.605 111.997 multiply_cannon_loop 2507 14.6 2.120 2.195 107.346 109.133 ot_mini 117 10.6 0.001 0.001 65.999 66.213 multiply_cannon_multrec 60168 15.6 33.123 35.066 41.463 43.145 qs_ot_get_derivative 117 11.6 0.001 0.001 40.964 41.184 rebuild_ks_matrix 128 8.3 0.001 0.001 33.962 34.231 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.961 34.230 mp_waitall_1 291448 16.2 28.866 32.004 28.866 32.004 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.535 30.802 multiply_cannon_sync_h2d 60168 15.6 27.380 29.964 27.380 29.964 qs_ot_get_p 128 10.4 0.001 0.001 27.124 27.366 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.437 24.971 apply_single 128 13.6 0.001 0.001 24.437 24.971 ot_diis_step 117 11.6 0.007 0.008 24.649 24.650 init_scf_loop 11 6.9 0.000 0.002 21.395 21.397 init_scf_run 11 5.9 0.000 0.001 21.379 21.380 scf_env_initial_rho_setup 11 6.9 0.000 0.001 21.379 21.380 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.301 20.372 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.992 19.177 multiply_cannon_metrocomm3 60168 15.6 0.110 0.116 15.788 18.086 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.702 17.703 prepare_preconditioner 11 7.9 0.000 0.000 16.745 16.799 make_preconditioner 11 8.9 0.000 0.001 16.745 16.799 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.973 16.148 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 15.449 15.459 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.742 14.748 cp_fm_redistribute_end 83 14.4 11.633 14.654 11.645 14.657 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 14.546 14.639 sum_up_and_integrate 128 10.3 0.052 0.063 14.525 14.540 integrate_v_rspace 128 11.3 0.003 0.004 14.472 14.490 make_m2s 5014 13.6 0.104 0.112 14.040 14.450 cp_fm_diag_elpa_base 83 14.4 2.968 14.341 2.999 14.446 make_images 5014 14.6 0.405 0.421 13.858 14.284 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.079 13.161 calculate_rho_elec 128 8.7 0.045 0.063 13.079 13.160 calculate_first_density_matrix 1 7.0 0.000 0.001 12.125 12.129 acc_transpose_blocks 60168 15.6 0.297 0.316 11.681 11.826 acc_transpose_blocks_kernels 60168 16.6 0.726 0.759 10.062 10.125 cp_fm_cholesky_invert 11 10.9 9.638 9.646 9.638 9.646 jit_kernel_transpose 5 15.6 9.336 9.393 9.336 9.393 mp_sum_l 7870 13.0 8.171 9.163 8.171 9.163 wfi_extrapolate 11 7.9 0.001 0.001 9.087 9.087 calculate_dm_sparse 128 9.5 0.001 0.001 8.378 8.487 dbcsr_mm_accdrv_process 124484 16.2 3.301 3.452 7.907 8.442 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.934 8.057 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.808 7.917 multiply_cannon_metrocomm1 60168 15.6 0.086 0.092 5.977 7.787 make_images_data 5014 15.6 0.069 0.078 6.815 7.678 grid_integrate_task_list 128 12.3 7.084 7.600 7.084 7.600 density_rs2pw 128 9.7 0.006 0.007 6.888 7.407 hybrid_alltoall_any 5200 16.5 0.288 2.246 5.950 7.261 pw_transfer 1547 11.6 0.075 0.104 6.961 7.238 rs_pw_transfer 1046 11.9 0.017 0.019 6.583 7.137 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.747 6.998 fft_wrap_pw1pw2_140 523 13.2 0.436 0.485 5.668 5.861 fft3d_ps 1291 14.7 2.093 2.586 5.547 5.754 mp_alltoall_d11v 2415 14.1 4.255 5.352 4.255 5.352 potential_pw2rs 128 12.3 0.009 0.011 5.041 5.075 grid_collocate_task_list 128 9.7 4.719 5.051 4.719 5.051 cp_fm_cholesky_decompose 22 10.9 4.899 4.913 4.899 4.913 mp_sum_d 4464 12.1 3.677 4.437 3.677 4.437 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=214.505000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=592.818182, yerr=6.899515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 828.645376E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4089 57145. MP_Allreduce 11262 946. MP_Sync 168 MP_Alltoall 1955 6381427. MP_ISendRecv 23876 47072. MP_Wait 37656 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.157 192.956 192.959 qs_mol_dyn_low 1 2.0 0.011 0.029 192.126 192.138 qs_forces 11 3.9 0.013 0.024 191.574 191.582 qs_energies 11 4.9 0.012 0.017 184.731 184.745 scf_env_do_scf 11 5.9 0.001 0.001 167.648 167.657 scf_env_do_scf_inner_loop 116 6.6 0.023 0.079 133.523 133.527 velocity_verlet 10 3.0 0.006 0.011 120.119 120.137 dbcsr_multiply_generic 2485 12.5 0.185 0.206 97.056 98.280 qs_scf_new_mos 116 7.6 0.001 0.001 94.625 95.139 qs_scf_loop_do_ot 116 8.6 0.001 0.002 94.624 95.138 ot_scf_mini 116 9.6 0.006 0.014 89.830 90.412 multiply_cannon 2485 13.5 0.472 0.528 76.975 81.294 multiply_cannon_loop 2485 14.5 1.248 1.283 73.860 76.312 ot_mini 116 10.6 0.004 0.008 49.910 50.404 mp_waitall_1 224796 16.4 24.977 38.326 24.977 38.326 multiply_cannon_multrec 29820 15.5 21.765 25.893 31.483 36.117 init_scf_loop 11 6.9 0.018 0.141 34.031 34.041 rebuild_ks_matrix 127 8.3 0.001 0.001 32.806 33.380 qs_ks_build_kohn_sham_matrix 127 9.3 0.022 0.060 32.806 33.380 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.494 30.037 prepare_preconditioner 11 7.9 0.000 0.000 29.508 29.598 make_preconditioner 11 8.9 0.006 0.048 29.508 29.598 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.165 28.714 qs_ot_get_derivative 116 11.6 0.003 0.017 28.080 28.635 multiply_cannon_metrocomm3 29820 15.5 0.094 0.098 15.787 27.758 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 21.897 23.066 apply_single 127 13.6 0.001 0.001 21.897 23.066 qs_ot_get_p 127 10.4 0.005 0.023 21.925 22.510 ot_diis_step 116 11.6 0.015 0.017 21.649 21.655 multiply_cannon_sync_h2d 29820 15.5 19.095 21.452 19.095 21.452 cp_fm_cholesky_invert 11 10.9 17.299 17.311 17.299 17.311 qs_ot_p2m_diag 82 11.4 0.187 0.226 16.989 17.027 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.830 15.833 make_m2s 4970 13.5 0.088 0.093 14.213 15.563 make_images 4970 14.5 1.138 1.318 14.005 15.353 sum_up_and_integrate 127 10.3 0.061 0.072 14.506 14.553 integrate_v_rspace 127 11.3 0.003 0.003 14.445 14.494 qs_rho_update_rho_low 127 7.7 0.001 0.002 13.310 13.399 calculate_rho_elec 127 8.7 0.087 0.104 13.309 13.398 cp_fm_diag_elpa 82 13.4 0.000 0.000 12.602 12.611 cp_fm_redistribute_end 82 14.4 7.352 12.525 7.362 12.526 cp_fm_diag_elpa_base 82 14.4 4.929 12.055 5.144 12.415 init_scf_run 11 5.9 0.000 0.001 12.051 12.053 scf_env_initial_rho_setup 11 6.9 0.000 0.002 12.051 12.053 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.059 11.498 multiply_cannon_metrocomm4 27335 15.5 0.095 0.111 3.741 10.436 make_images_data 4970 15.5 0.066 0.072 8.553 10.114 mp_irecv_dv 68888 16.3 3.549 10.056 3.549 10.056 dbcsr_mm_accdrv_process 61726 16.2 4.721 5.336 9.190 9.760 hybrid_alltoall_any 5155 16.4 0.340 1.497 7.453 9.585 wfi_extrapolate 11 7.9 0.001 0.003 8.467 8.467 pw_transfer 1535 11.6 0.082 0.099 7.849 7.926 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.622 7.692 grid_integrate_task_list 127 12.3 7.135 7.546 7.135 7.546 density_rs2pw 127 9.7 0.006 0.006 6.936 7.418 cp_fm_cholesky_decompose 22 10.9 7.134 7.208 7.134 7.208 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.217 6.965 fft_wrap_pw1pw2_140 519 13.2 0.456 0.493 6.622 6.687 calculate_dm_sparse 127 9.5 0.005 0.010 6.514 6.669 rs_pw_transfer 1038 11.9 0.014 0.015 6.028 6.535 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.397 6.406 fft3d_ps 1281 14.7 2.751 2.920 6.011 6.060 mp_sum_l 7804 13.0 4.122 5.974 4.122 5.974 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.385 5.539 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.366 5.444 grid_collocate_task_list 127 9.7 4.867 5.189 4.867 5.189 mp_alltoall_d11v 2401 14.1 4.648 5.103 4.648 5.103 potential_pw2rs 127 12.3 0.016 0.018 5.030 5.070 mp_allgather_i34 2485 14.5 1.699 4.651 1.699 4.651 mp_sum_d 4448 12.1 2.799 4.345 2.799 4.345 dbcsr_complete_redistribute 393 12.7 0.782 0.919 3.333 4.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.959000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.272727, yerr=4.594283 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 944.648192E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57197. MP_Allreduce 11251 985. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.063 0.148 188.176 188.176 qs_mol_dyn_low 1 2.0 0.003 0.006 187.487 187.500 qs_forces 11 3.9 0.017 0.041 187.333 187.338 qs_energies 11 4.9 0.005 0.031 180.755 180.777 scf_env_do_scf 11 5.9 0.001 0.001 156.155 156.160 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 119.945 119.946 velocity_verlet 10 3.0 0.011 0.022 114.876 114.882 dbcsr_multiply_generic 2507 12.6 0.182 0.187 90.978 92.025 qs_scf_new_mos 117 7.6 0.001 0.001 82.745 83.030 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.744 83.029 ot_scf_mini 117 9.6 0.004 0.005 78.563 78.883 multiply_cannon 2507 13.6 0.498 0.527 70.756 75.384 multiply_cannon_loop 2507 14.6 0.862 0.890 67.461 70.173 ot_mini 117 10.6 0.001 0.002 42.911 43.242 mp_waitall_1 178456 16.5 26.645 36.435 26.645 36.435 init_scf_loop 11 6.9 0.001 0.010 36.110 36.113 prepare_preconditioner 11 7.9 0.000 0.000 32.019 32.065 make_preconditioner 11 8.9 0.000 0.002 32.019 32.065 rebuild_ks_matrix 128 8.3 0.001 0.001 30.619 31.089 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 30.618 31.089 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.653 31.030 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.813 29.393 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.686 28.121 multiply_cannon_multrec 20056 15.6 13.416 16.463 22.199 25.299 qs_ot_get_derivative 117 11.6 0.002 0.003 23.151 23.472 qs_ot_get_p 128 10.4 0.001 0.001 20.855 21.295 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.865 20.878 apply_single 128 13.6 0.001 0.001 19.864 20.878 ot_diis_step 117 11.6 0.018 0.021 19.644 19.644 init_scf_run 11 5.9 0.000 0.001 19.369 19.369 scf_env_initial_rho_setup 11 6.9 0.001 0.007 19.368 19.369 qs_ot_p2m_diag 83 11.4 0.266 0.273 16.485 16.496 make_m2s 5014 13.6 0.081 0.086 14.998 16.066 make_images 5014 14.6 1.164 1.251 14.764 15.833 multiply_cannon_sync_h2d 20056 15.6 14.327 15.753 14.327 15.753 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.437 15.438 cp_fm_cholesky_invert 11 10.9 15.135 15.146 15.135 15.146 sum_up_and_integrate 128 10.3 0.070 0.076 14.382 14.407 integrate_v_rspace 128 11.3 0.003 0.003 14.311 14.339 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.965 13.971 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.236 13.283 calculate_rho_elec 128 8.7 0.132 0.146 13.235 13.282 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 13.006 13.119 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.346 12.346 cp_fm_redistribute_end 83 14.4 4.648 12.273 4.665 12.276 cp_fm_diag_elpa_base 83 14.4 7.168 11.656 7.585 12.154 calculate_first_density_matrix 1 7.0 0.002 0.018 11.718 11.722 make_images_data 5014 15.6 0.060 0.067 9.332 10.818 hybrid_alltoall_any 5200 16.5 0.431 1.969 7.989 10.017 acc_transpose_blocks 20056 15.6 0.090 0.093 9.158 9.902 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.135 9.374 acc_transpose_blocks_kernels 20056 16.6 0.268 0.275 8.589 9.329 multiply_cannon_metrocomm4 17549 15.6 0.062 0.072 3.452 9.220 jit_kernel_transpose 5 15.6 8.321 9.058 8.321 9.058 mp_irecv_dv 50230 16.2 3.329 8.972 3.329 8.972 dbcsr_mm_accdrv_process 41502 16.2 4.624 5.403 8.248 8.371 pw_transfer 1547 11.6 0.083 0.101 7.844 7.958 cp_fm_cholesky_decompose 22 10.9 7.691 7.754 7.691 7.754 grid_integrate_task_list 128 12.3 7.357 7.740 7.357 7.740 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.618 7.739 cp_fm_upper_to_full 105 14.5 5.777 7.582 5.777 7.582 wfi_extrapolate 11 7.9 0.001 0.001 7.456 7.456 multiply_cannon_metrocomm1 20056 15.6 0.038 0.040 1.400 7.429 density_rs2pw 128 9.7 0.005 0.006 6.679 7.101 fft_wrap_pw1pw2_140 523 13.2 0.470 0.514 6.668 6.799 dbcsr_complete_redistribute 395 12.7 1.170 1.260 4.604 6.395 calculate_dm_sparse 128 9.5 0.001 0.002 6.023 6.102 fft3d_ps 1291 14.7 2.700 2.928 5.896 5.981 rs_pw_transfer 1046 11.9 0.013 0.014 5.511 5.860 grid_collocate_task_list 128 9.7 5.077 5.397 5.077 5.397 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.612 5.337 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.402 5.193 mp_allgather_i34 2507 14.6 1.822 5.050 1.822 5.050 mp_sum_l 7870 13.0 3.444 4.943 3.444 4.943 potential_pw2rs 128 12.3 0.021 0.023 4.777 4.788 mp_alltoall_d11v 2415 14.1 4.238 4.738 4.238 4.738 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.120 4.156 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.346 4.119 qs_energies_init_hamiltonians 11 5.9 0.003 0.010 3.808 3.820 mp_alltoall_i22 716 14.1 1.948 3.818 1.948 3.818 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=188.176000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=897.636364, yerr=7.713892 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 1.143034E+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 1.770320E+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 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 57084. MP_Allreduce 11271 1067. MP_Sync 170 MP_Alltoall 1712 12503107. MP_ISendRecv 11776 75008. MP_Wait 28330 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.180 193.375 193.377 qs_mol_dyn_low 1 2.0 0.050 0.195 192.004 192.017 qs_forces 11 3.9 0.023 0.033 191.800 191.881 qs_energies 11 4.9 0.006 0.016 184.626 184.714 scf_env_do_scf 11 5.9 0.004 0.012 166.689 166.702 velocity_verlet 10 3.0 0.013 0.015 126.528 126.531 scf_env_do_scf_inner_loop 117 6.6 0.009 0.037 118.813 118.818 qs_scf_new_mos 117 7.6 0.001 0.001 82.580 82.845 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.579 82.844 dbcsr_multiply_generic 2507 12.6 0.197 0.219 80.385 81.172 ot_scf_mini 117 9.6 0.003 0.004 78.062 78.335 multiply_cannon 2507 13.6 0.556 0.586 55.223 57.415 multiply_cannon_loop 2507 14.6 1.179 1.210 51.389 53.096 init_scf_loop 11 6.9 0.001 0.002 47.739 47.744 prepare_preconditioner 11 7.9 0.000 0.000 43.384 43.399 make_preconditioner 11 8.9 0.000 0.002 43.384 43.398 ot_mini 117 10.6 0.001 0.001 42.877 43.149 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.814 41.939 multiply_cannon_multrec 30084 15.6 14.245 19.374 26.516 31.307 rebuild_ks_matrix 128 8.3 0.001 0.001 29.467 29.653 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.466 29.653 mp_waitall_1 153770 16.5 17.854 29.111 17.854 29.111 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.665 26.824 qs_ot_get_derivative 117 11.6 0.002 0.006 23.229 23.494 qs_ot_get_p 128 10.4 0.001 0.001 21.560 21.838 make_m2s 5014 13.6 0.094 0.100 20.637 21.638 make_images 5014 14.6 1.956 2.303 20.332 21.339 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.071 19.538 apply_single 128 13.6 0.001 0.001 19.071 19.538 ot_diis_step 117 11.6 0.017 0.018 19.514 19.516 qs_ot_p2m_diag 83 11.4 0.343 0.391 17.105 17.158 cp_fm_cholesky_invert 11 10.9 16.752 16.761 16.752 16.761 cp_fm_upper_to_full 105 14.7 11.208 16.671 11.208 16.671 multiply_cannon_metrocomm3 30084 15.6 0.046 0.048 6.307 15.812 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.808 15.810 sum_up_and_integrate 128 10.3 0.079 0.087 14.271 14.292 integrate_v_rspace 128 11.3 0.003 0.004 14.192 14.215 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.482 13.552 calculate_rho_elec 128 8.7 0.174 0.190 13.481 13.552 dbcsr_complete_redistribute 395 12.7 1.626 1.747 9.573 13.363 make_images_data 5014 15.6 0.066 0.090 11.163 12.967 multiply_cannon_sync_h2d 30084 15.6 11.789 12.590 11.789 12.590 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.536 12.540 cp_fm_redistribute_end 83 14.4 2.175 12.441 2.192 12.446 dbcsr_mm_accdrv_process 62264 16.2 7.560 8.505 11.847 12.390 cp_fm_diag_elpa_base 83 14.4 9.629 11.785 10.219 12.307 hybrid_alltoall_any 5200 16.5 0.523 2.189 9.886 12.099 copy_fm_to_dbcsr 209 11.7 0.002 0.002 8.143 11.947 init_scf_run 11 5.9 0.000 0.001 11.645 11.646 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.645 11.646 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.548 10.230 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.601 9.792 mp_alltoall_i22 716 14.1 5.748 9.486 5.748 9.486 pw_transfer 1547 11.6 0.083 0.096 8.029 8.098 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.801 7.876 cp_fm_cholesky_decompose 22 10.9 7.762 7.854 7.762 7.854 grid_integrate_task_list 128 12.3 7.565 7.847 7.565 7.847 wfi_extrapolate 11 7.9 0.001 0.001 7.691 7.691 multiply_cannon_metrocomm4 25070 15.6 0.075 0.085 2.704 7.317 density_rs2pw 128 9.7 0.005 0.006 6.543 7.212 mp_irecv_dv 76098 16.2 2.561 7.050 2.561 7.050 fft_wrap_pw1pw2_140 523 13.2 0.471 0.477 6.843 6.936 calculate_dm_sparse 128 9.5 0.005 0.019 6.345 6.442 fft3d_ps 1291 14.7 2.803 2.901 6.041 6.098 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 5.937 6.008 rs_pw_transfer 1046 11.9 0.013 0.014 5.183 5.971 grid_collocate_task_list 128 9.7 5.212 5.578 5.212 5.578 mp_alltoall_d11v 2415 14.1 5.069 5.419 5.069 5.419 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.726 4.807 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.667 4.748 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.520 4.605 potential_pw2rs 128 12.3 0.024 0.024 4.533 4.553 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.222 4.275 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=193.377000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.909091, yerr=17.737759 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 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 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.466327E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58279. MP_Allreduce 10990 1175. MP_Sync 86 MP_Alltoall 1700 18828160. MP_ISendRecv 7620 122880. MP_Wait 19810 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.080 187.197 187.198 qs_mol_dyn_low 1 2.0 0.003 0.003 186.496 186.508 qs_forces 11 3.9 0.013 0.017 186.226 186.231 qs_energies 11 4.9 0.006 0.008 178.844 178.861 scf_env_do_scf 11 5.9 0.001 0.001 152.672 152.686 velocity_verlet 10 3.0 0.032 0.054 115.602 115.613 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.477 115.479 dbcsr_multiply_generic 2485 12.5 0.180 0.184 83.427 83.746 qs_scf_new_mos 116 7.6 0.001 0.001 79.013 79.111 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.013 79.110 ot_scf_mini 116 9.6 0.003 0.004 74.540 74.602 multiply_cannon 2485 13.5 0.578 0.621 62.852 67.852 multiply_cannon_loop 2485 14.5 0.444 0.453 58.240 58.769 ot_mini 116 10.6 0.001 0.001 40.072 40.121 init_scf_loop 11 6.9 0.000 0.000 37.026 37.028 mp_waitall_1 128490 16.6 26.890 33.655 26.890 33.655 prepare_preconditioner 11 7.9 0.000 0.000 33.078 33.105 make_preconditioner 11 8.9 0.000 0.000 33.078 33.105 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.837 31.120 rebuild_ks_matrix 127 8.3 0.001 0.001 29.121 29.255 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 29.120 29.254 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.554 26.680 qs_ot_get_p 127 10.4 0.001 0.001 21.549 21.610 multiply_cannon_multrec 9940 15.5 10.301 14.043 17.643 20.723 qs_ot_get_derivative 116 11.6 0.002 0.002 20.420 20.490 ot_diis_step 116 11.6 0.019 0.020 19.567 19.568 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.168 19.351 apply_single 127 13.6 0.001 0.001 19.168 19.350 init_scf_run 11 5.9 0.000 0.001 19.313 19.313 scf_env_initial_rho_setup 11 6.9 0.000 0.001 19.312 19.313 make_m2s 4970 13.5 0.066 0.074 16.755 18.997 cp_fm_cholesky_invert 11 10.9 18.923 18.931 18.923 18.931 make_images 4970 14.5 2.269 2.618 16.451 18.688 multiply_cannon_metrocomm3 9940 15.5 0.022 0.023 12.025 18.600 qs_ot_p2m_diag 82 11.4 0.490 0.496 17.429 17.448 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.224 16.227 sum_up_and_integrate 127 10.3 0.102 0.108 14.328 14.378 integrate_v_rspace 127 11.3 0.004 0.004 14.226 14.278 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.938 13.948 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.605 13.637 calculate_rho_elec 127 8.7 0.255 0.266 13.604 13.636 cp_fm_diag_elpa 82 13.4 0.000 0.000 13.047 13.052 cp_fm_diag_elpa_base 82 14.4 12.771 12.874 13.033 13.038 make_images_data 4970 15.5 0.051 0.060 10.183 13.034 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.781 12.800 hybrid_alltoall_any 5155 16.4 0.800 3.755 9.898 12.413 multiply_cannon_sync_h2d 9940 15.5 11.513 11.997 11.513 11.997 calculate_first_density_matrix 1 7.0 0.000 0.000 11.613 11.614 acc_transpose_blocks 9940 15.5 0.046 0.047 9.579 9.587 acc_transpose_blocks_kernels 9940 16.5 0.135 0.137 9.241 9.245 jit_kernel_transpose 5 15.6 9.105 9.110 9.105 9.110 cp_fm_cholesky_decompose 22 10.9 8.340 8.484 8.340 8.484 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.259 8.317 pw_transfer 1535 11.6 0.082 0.089 8.097 8.117 grid_integrate_task_list 127 12.3 7.687 8.113 7.687 8.113 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.872 7.899 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.892 7.792 dbcsr_mm_accdrv_process 20590 16.1 2.690 3.487 6.975 7.631 mp_allgather_i34 2485 14.5 2.833 7.610 2.833 7.610 wfi_extrapolate 11 7.9 0.001 0.001 7.499 7.499 fft_wrap_pw1pw2_140 519 13.2 0.490 0.506 6.843 6.878 density_rs2pw 127 9.7 0.005 0.005 6.325 6.596 calculate_dm_sparse 127 9.5 0.001 0.001 6.138 6.229 mp_alltoall_d11v 2401 14.1 5.281 6.156 5.281 6.156 fft3d_ps 1281 14.7 2.712 2.783 6.056 6.094 dbcsr_complete_redistribute 393 12.7 2.118 2.163 5.578 5.972 grid_collocate_task_list 127 9.7 5.450 5.649 5.450 5.649 qs_energies_init_hamiltonians 11 5.9 0.011 0.017 5.244 5.254 rs_pw_transfer 1038 11.9 0.012 0.013 4.542 4.809 potential_pw2rs 127 12.3 0.026 0.027 4.412 4.433 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.854 4.065 mp_irecv_dv 28618 15.9 1.820 3.993 1.820 3.993 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.612 3.950 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.782 3.851 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.552 3.851 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.712 3.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=187.198000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1374.727273, yerr=46.236725 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 11.785520E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 2.296971E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591885696 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 58831. MP_Allreduce 11057 1512. MP_Sync 87 MP_Alltoall 1724 36993716. MP_ISendRecv 3612 218624. MP_Wait 11682 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.069 297.800 297.800 qs_mol_dyn_low 1 2.0 0.003 0.004 297.050 297.062 qs_forces 11 3.9 0.020 0.030 296.958 296.961 qs_energies 11 4.9 0.002 0.002 288.290 288.309 scf_env_do_scf 11 5.9 0.001 0.001 257.997 258.013 velocity_verlet 10 3.0 0.002 0.002 209.236 209.243 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.887 133.889 init_scf_loop 11 6.9 0.000 0.000 123.857 123.861 prepare_preconditioner 11 7.9 0.000 0.000 119.171 119.200 make_preconditioner 11 8.9 0.000 0.000 119.171 119.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.516 116.272 dbcsr_multiply_generic 2527 12.6 0.215 0.222 91.895 92.452 qs_scf_new_mos 118 7.6 0.001 0.001 91.122 91.217 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.121 91.216 ot_scf_mini 118 9.6 0.004 0.004 86.347 86.381 cp_fm_upper_to_full 105 14.8 52.690 75.278 52.690 75.278 multiply_cannon 2527 13.6 0.686 0.739 67.416 68.016 multiply_cannon_loop 2527 14.6 0.476 0.486 63.846 65.139 ot_mini 118 10.6 0.001 0.001 44.539 44.567 dbcsr_complete_redistribute 395 12.7 3.991 4.029 29.302 42.073 copy_fm_to_dbcsr 209 11.7 0.001 0.001 25.928 38.660 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.610 36.150 mp_waitall_1 106306 16.7 28.980 36.025 28.980 36.025 mp_alltoall_i22 718 14.1 21.368 34.253 21.368 34.253 rebuild_ks_matrix 129 8.3 0.001 0.001 34.161 34.192 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.160 34.191 cp_fm_cholesky_invert 11 10.9 33.589 33.596 33.589 33.596 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.909 31.941 qs_ot_get_p 129 10.4 0.001 0.001 26.305 26.318 multiply_cannon_metrocomm3 10108 15.6 0.023 0.023 19.490 25.652 qs_ot_get_derivative 118 11.6 0.002 0.002 24.528 24.560 qs_ot_p2m_diag 83 11.4 0.879 0.885 22.191 22.217 make_m2s 5054 13.6 0.077 0.080 19.917 20.781 cp_dbcsr_syevd 83 12.4 0.005 0.006 20.471 20.472 init_scf_run 11 5.9 0.000 0.001 20.377 20.377 scf_env_initial_rho_setup 11 6.9 0.000 0.001 20.376 20.377 make_images 5054 14.6 3.785 3.874 19.440 20.306 ot_diis_step 118 11.6 0.022 0.022 19.985 19.986 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.187 19.385 apply_single 129 13.6 0.001 0.001 19.187 19.385 multiply_cannon_multrec 10108 15.6 10.584 12.422 18.034 18.085 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.278 17.279 cp_fm_diag_elpa_base 83 14.4 12.874 14.512 17.273 17.274 sum_up_and_integrate 129 10.3 0.195 0.196 15.919 16.014 integrate_v_rspace 129 11.3 0.004 0.004 15.724 15.818 multiply_cannon_sync_h2d 10108 15.6 15.774 15.787 15.774 15.787 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.165 15.182 calculate_rho_elec 129 8.7 0.486 0.487 15.164 15.181 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 14.946 14.999 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 13.194 13.225 hybrid_alltoall_any 5240 16.5 1.312 3.064 10.661 12.449 make_images_data 5054 15.6 0.059 0.065 10.556 12.259 calculate_first_density_matrix 1 7.0 0.000 0.000 11.538 11.539 acc_transpose_blocks 10108 15.6 0.044 0.045 8.986 9.716 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.489 9.517 acc_transpose_blocks_kernels 10108 16.6 0.138 0.140 8.631 9.358 jit_kernel_transpose 5 15.6 8.493 9.220 8.493 9.220 dbcsr_mm_accdrv_process 20926 16.1 3.862 5.801 7.211 9.057 cp_fm_cholesky_decompose 22 10.9 9.012 9.042 9.012 9.042 grid_integrate_task_list 129 12.3 8.603 8.780 8.603 8.780 wfi_extrapolate 11 7.9 0.001 0.001 8.591 8.591 pw_transfer 1559 11.6 0.094 0.094 8.530 8.536 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.288 8.293 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.924 7.932 fft_wrap_pw1pw2_140 527 13.2 0.528 0.532 7.302 7.313 mp_alltoall_d11v 2423 14.1 7.059 7.187 7.059 7.187 calculate_dm_sparse 129 9.5 0.001 0.001 6.599 6.681 grid_collocate_task_list 129 9.7 6.387 6.426 6.387 6.426 fft3d_ps 1301 14.7 2.783 2.789 6.333 6.347 density_rs2pw 129 9.7 0.005 0.005 6.160 6.187 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.964 6.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=297.800000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2160.363636, yerr=53.583024 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 1.260524E+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 19627572. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.067 101.059 101.059 qs_energies 1 2.0 0.000 0.000 100.436 100.450 ls_scf 1 3.0 0.000 0.000 99.537 99.551 dbcsr_multiply_generic 111 6.7 0.014 0.015 88.459 88.614 multiply_cannon 111 7.7 0.028 0.035 65.007 72.468 multiply_cannon_loop 111 8.7 0.211 0.225 61.557 69.175 ls_scf_main 1 4.0 0.000 0.000 52.306 52.307 density_matrix_trs4 2 5.0 0.002 0.003 46.826 46.928 ls_scf_init_scf 1 4.0 0.000 0.000 44.189 44.190 ls_scf_init_matrix_S 1 5.0 0.000 0.000 43.092 43.137 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 40.924 40.942 mp_waitall_1 11316 10.9 27.054 31.143 27.054 31.143 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 13.150 17.707 multiply_cannon_multrec 2664 9.7 8.185 9.008 15.494 17.330 compute_matrix_preconditioner 1 6.0 0.000 0.001 16.859 16.863 multiply_cannon_sync_h2d 2664 9.7 13.850 15.708 13.850 15.708 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 6.345 15.093 make_m2s 222 7.7 0.008 0.011 13.313 13.790 make_images 222 8.7 0.099 0.109 13.291 13.769 mp_sum_l 807 5.4 9.611 11.669 9.611 11.669 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 8.789 10.484 acc_transpose_blocks 2664 9.7 0.019 0.021 4.798 9.035 acc_transpose_blocks_kernels 2664 10.7 0.037 0.041 4.690 8.927 jit_kernel_transpose 1 13.0 4.653 8.892 4.653 8.892 make_images_data 222 9.7 0.004 0.005 7.880 8.472 hybrid_alltoall_any 227 10.6 0.215 1.851 6.828 8.253 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.610 6.931 7.895 dbcsr_mm_accdrv_process_sort 4760 11.4 6.215 7.103 6.215 7.103 calculate_norms 4752 9.8 5.571 6.214 5.571 6.214 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.978 5.131 make_images_sizes 222 9.7 0.000 0.000 0.735 3.868 mp_alltoall_i44 222 10.7 0.735 3.868 0.735 3.868 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.055 3.329 arnoldi_extremal 4 6.8 0.000 0.000 3.283 3.307 arnoldi_normal_ev 4 7.8 0.001 0.003 3.283 3.307 mp_irecv_dv 6231 10.9 2.037 3.301 2.037 3.301 build_subspace 16 8.4 0.009 0.012 3.184 3.186 ls_scf_post 1 4.0 0.000 0.000 3.041 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.856 2.893 dbcsr_special_finalize 555 9.7 0.005 0.006 2.348 2.724 dbcsr_merge_single_wm 555 10.7 0.458 0.589 2.340 2.716 make_images_pack 222 9.7 2.204 2.626 2.206 2.628 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.351 2.587 dbcsr_sort_data 658 11.4 2.140 2.467 2.140 2.467 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.459 2.071 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.275 2.355 buffer_matrices_ensure_size 222 8.7 1.765 2.123 1.765 2.123 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=101.059000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 2.103775E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.067 93.569 93.570 qs_energies 1 2.0 0.000 0.000 92.936 92.940 ls_scf 1 3.0 0.002 0.017 91.621 91.625 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.298 77.657 multiply_cannon 111 7.7 0.030 0.041 55.200 58.821 ls_scf_main 1 4.0 0.000 0.001 55.171 55.183 multiply_cannon_loop 111 8.7 0.115 0.122 51.906 55.168 density_matrix_trs4 2 5.0 0.002 0.003 49.379 49.593 ls_scf_init_scf 1 4.0 0.000 0.001 32.859 32.878 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.603 31.714 mp_waitall_1 9246 10.9 22.014 30.271 22.014 30.271 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.174 29.185 multiply_cannon_multrec 1332 9.7 13.016 16.950 22.193 27.230 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 12.307 21.031 make_m2s 222 7.7 0.006 0.007 15.474 16.089 make_images 222 8.7 1.565 1.968 15.443 16.060 dbcsr_mm_accdrv_process 4041 10.4 0.263 0.447 8.783 10.320 make_images_data 222 9.7 0.004 0.004 8.957 9.878 dbcsr_mm_accdrv_process_sort 4041 11.4 8.381 9.873 8.381 9.873 hybrid_alltoall_any 227 10.6 0.522 2.478 8.369 9.352 mp_sum_l 807 5.4 5.354 8.624 5.354 8.624 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.200 7.653 mp_irecv_dv 3311 11.0 3.180 7.601 3.180 7.601 calculate_norms 2376 9.8 5.979 6.797 5.979 6.797 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.083 6.713 multiply_cannon_sync_h2d 1332 9.7 4.734 6.006 4.734 6.006 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.103 5.329 arnoldi_extremal 4 6.8 0.000 0.000 4.792 4.812 arnoldi_normal_ev 4 7.8 0.001 0.005 4.792 4.812 build_subspace 16 8.4 0.014 0.021 4.534 4.538 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.371 3.872 ls_scf_post 1 4.0 0.000 0.001 3.589 3.592 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.193 3.453 ls_scf_store_result 1 5.0 0.000 0.000 3.283 3.408 dbcsr_matrix_vector_mult_local 304 10.0 2.733 3.210 2.735 3.212 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.576 2.688 compute_matrix_preconditioner 1 6.0 0.000 0.002 2.555 2.562 make_images_pack 222 9.7 2.025 2.436 2.027 2.438 mp_allgather_i34 111 8.7 0.996 2.379 0.996 2.379 dbcsr_sort_data 436 11.2 1.789 2.014 1.789 2.014 acc_transpose_blocks 1332 9.7 0.007 0.007 1.759 1.997 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.938 1.959 acc_transpose_blocks_kernels 1332 10.7 0.018 0.019 1.713 1.949 rebuild_ks_matrix 3 7.3 0.000 0.000 1.925 1.947 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.025 1.925 1.947 jit_kernel_transpose 1 13.0 1.695 1.931 1.695 1.931 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.570000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1761.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 2.701636E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.153 95.231 95.233 qs_energies 1 2.0 0.000 0.000 94.354 94.374 ls_scf 1 3.0 0.004 0.011 92.930 92.949 dbcsr_multiply_generic 111 6.7 0.019 0.047 77.040 77.355 multiply_cannon 111 7.7 0.040 0.110 53.691 57.795 ls_scf_main 1 4.0 0.000 0.005 57.055 57.060 multiply_cannon_loop 111 8.7 0.099 0.105 50.062 53.558 density_matrix_trs4 2 5.0 0.002 0.003 51.096 51.283 mp_waitall_1 7374 11.0 23.708 33.393 23.708 33.393 ls_scf_init_scf 1 4.0 0.006 0.020 32.267 32.274 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.006 31.076 matrix_sqrt_Newton_Schulz 2 6.5 0.005 0.037 28.345 28.369 multiply_cannon_multrec 888 9.7 12.624 15.265 21.115 24.357 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.109 22.471 make_m2s 222 7.7 0.007 0.012 16.838 18.093 make_images 222 8.7 1.973 2.284 16.799 18.053 make_images_data 222 9.7 0.003 0.004 9.675 10.827 hybrid_alltoall_any 227 10.6 0.626 2.854 9.491 10.708 dbcsr_mm_accdrv_process 3754 10.4 0.226 0.411 8.032 9.219 dbcsr_mm_accdrv_process_sort 3754 11.4 7.663 8.808 7.663 8.808 mp_sum_l 807 5.4 4.955 8.329 4.955 8.329 multiply_cannon_sync_h2d 888 9.7 5.982 7.326 5.982 7.326 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.542 7.037 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.475 6.922 mp_irecv_dv 2335 11.1 2.459 6.857 2.459 6.857 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.787 6.630 arnoldi_extremal 4 6.8 0.003 0.023 5.324 5.367 arnoldi_normal_ev 4 7.8 0.041 0.084 5.320 5.347 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.957 5.160 build_subspace 16 8.4 0.015 0.021 4.811 4.830 calculate_norms 1584 9.8 4.266 4.610 4.266 4.610 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.445 3.751 mp_allgather_i34 111 8.7 1.472 3.731 1.472 3.731 ls_scf_post 1 4.0 0.009 0.024 3.605 3.626 dbcsr_matrix_vector_mult_local 304 10.0 3.003 3.571 3.005 3.573 ls_scf_store_result 1 5.0 0.000 0.000 3.322 3.419 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.799 2.921 make_images_pack 222 9.7 1.812 2.139 1.815 2.142 dbcsr_sort_data 325 11.1 1.868 2.131 1.868 2.131 make_images_sizes 222 9.7 0.000 0.000 0.852 2.083 mp_alltoall_i44 222 10.7 0.852 2.083 0.852 2.083 dbcsr_data_release 9322 10.9 1.300 2.036 1.300 2.036 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.010 2.025 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.920 1.921 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.233000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2184.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 3.333075E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.213 0.391 113.266 113.269 qs_energies 1 2.0 0.000 0.000 111.919 112.015 ls_scf 1 3.0 0.001 0.007 110.274 110.361 dbcsr_multiply_generic 111 6.7 0.017 0.017 93.943 94.158 multiply_cannon 111 7.7 0.050 0.095 61.177 68.632 multiply_cannon_loop 111 8.7 0.114 0.125 56.141 64.274 ls_scf_main 1 4.0 0.001 0.027 58.700 58.701 density_matrix_trs4 2 5.0 0.002 0.003 52.647 52.753 ls_scf_init_scf 1 4.0 0.000 0.002 48.329 48.332 ls_scf_init_matrix_S 1 5.0 0.000 0.001 47.034 47.116 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 44.557 44.573 mp_waitall_1 6438 11.0 26.727 38.395 26.727 38.395 multiply_cannon_multrec 1332 9.7 14.141 17.890 21.965 25.395 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 11.740 24.697 make_m2s 222 7.7 0.007 0.008 21.144 22.597 make_images 222 8.7 3.133 3.595 21.094 22.548 compute_matrix_preconditioner 1 6.0 0.001 0.001 16.502 16.509 mp_sum_l 807 5.4 10.178 14.457 10.178 14.457 make_images_data 222 9.7 0.004 0.005 11.790 13.574 hybrid_alltoall_any 227 10.6 0.800 3.833 11.086 12.884 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 9.156 12.710 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 4.028 9.005 dbcsr_mm_accdrv_process 3641 10.4 0.211 0.405 7.463 8.994 acc_transpose_blocks 1332 9.7 0.007 0.007 5.899 8.774 acc_transpose_blocks_kernels 1332 10.7 0.017 0.018 5.839 8.714 jit_kernel_transpose 1 13.0 5.823 8.696 5.823 8.696 dbcsr_mm_accdrv_process_sort 3641 11.4 7.091 8.567 7.091 8.567 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.074 6.075 multiply_cannon_sync_h2d 1332 9.7 5.512 6.058 5.512 6.058 mp_irecv_dv 3229 10.9 2.051 6.006 2.051 6.006 arnoldi_extremal 4 6.8 0.000 0.003 5.301 5.321 arnoldi_normal_ev 4 7.8 0.002 0.005 5.301 5.321 build_subspace 16 8.4 0.015 0.021 4.921 4.932 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.566 4.782 calculate_norms 2376 9.8 4.190 4.611 4.190 4.611 mp_allgather_i34 111 8.7 2.161 4.463 2.161 4.463 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.585 3.903 dbcsr_matrix_vector_mult_local 304 10.0 3.170 3.685 3.172 3.687 dbcsr_sort_data 658 11.4 3.023 3.373 3.023 3.373 ls_scf_post 1 4.0 0.012 0.097 3.244 3.328 dbcsr_special_finalize 555 9.7 0.006 0.007 2.755 3.186 dbcsr_merge_single_wm 555 10.7 0.527 0.643 2.747 3.178 ls_scf_store_result 1 5.0 0.000 0.000 2.974 3.031 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.926 2.977 dbcsr_data_release 10477 10.7 1.580 2.499 1.580 2.499 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=113.269000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 4.631540E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.070 99.650 99.651 qs_energies 1 2.0 0.000 0.000 98.471 98.477 ls_scf 1 3.0 0.000 0.000 96.541 96.546 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.030 78.268 ls_scf_main 1 4.0 0.000 0.000 61.956 61.956 multiply_cannon 111 7.7 0.085 0.144 55.508 60.500 density_matrix_trs4 2 5.0 0.002 0.003 54.906 54.996 multiply_cannon_loop 111 8.7 0.069 0.077 50.937 52.665 mp_waitall_1 5481 11.0 26.636 32.626 26.636 32.626 ls_scf_init_scf 1 4.0 0.000 0.000 30.974 30.981 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.792 29.831 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.523 27.539 multiply_cannon_multrec 444 9.7 14.006 16.533 21.007 23.103 make_m2s 222 7.7 0.004 0.005 17.659 20.193 make_images 222 8.7 3.707 4.409 17.597 20.132 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.243 16.418 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.270 15.281 make_images_data 222 9.7 0.003 0.004 9.919 12.397 hybrid_alltoall_any 227 10.6 0.786 3.751 9.813 12.303 dbcsr_mm_accdrv_process 3003 10.4 0.176 0.344 6.704 7.816 multiply_cannon_sync_h2d 444 9.7 6.527 7.731 6.527 7.731 dbcsr_mm_accdrv_process_sort 3003 11.4 6.389 7.474 6.389 7.474 mp_allgather_i34 111 8.7 2.775 6.982 2.775 6.982 arnoldi_extremal 4 6.8 0.000 0.000 5.905 5.938 arnoldi_normal_ev 4 7.8 0.050 0.068 5.905 5.938 build_subspace 16 8.4 0.015 0.019 5.457 5.466 mp_sum_l 807 5.4 2.908 5.236 2.908 5.236 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.629 4.756 dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.170 4.346 dbcsr_matrix_vector_mult_local 304 10.0 3.651 4.125 3.653 4.128 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.680 4.099 mp_irecv_dv 1241 11.2 1.662 4.073 1.662 4.073 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.044 3.991 calculate_norms 792 9.8 3.561 3.765 3.561 3.765 ls_scf_post 1 4.0 0.000 0.000 3.611 3.616 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.410 3.517 make_images_sizes 222 9.7 0.000 0.000 1.113 3.484 mp_alltoall_i44 222 10.7 1.113 3.483 1.113 3.483 ls_scf_store_result 1 5.0 0.000 0.000 3.391 3.434 dbcsr_finalize 304 7.8 0.062 0.078 2.195 2.268 dbcsr_merge_all 275 8.9 0.473 0.525 2.045 2.105 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.994 1.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.651000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3659.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4_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 8.727740E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.112 0.117 122.200 122.201 qs_energies 1 2.0 0.000 0.000 120.698 120.713 ls_scf 1 3.0 0.000 0.000 117.817 117.832 dbcsr_multiply_generic 111 6.7 0.024 0.026 91.834 91.964 ls_scf_main 1 4.0 0.000 0.000 65.172 65.173 multiply_cannon 111 7.7 0.147 0.226 57.950 64.015 multiply_cannon_loop 111 8.7 0.069 0.075 54.607 61.715 density_matrix_trs4 2 5.0 0.002 0.003 56.346 56.390 ls_scf_init_scf 1 4.0 0.000 0.000 48.972 48.973 ls_scf_init_matrix_S 1 5.0 0.000 0.000 47.607 47.621 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 44.765 44.775 mp_waitall_1 4569 11.1 23.275 28.802 23.275 28.802 make_m2s 222 7.7 0.005 0.005 23.541 24.384 make_images 222 8.7 4.579 4.961 23.435 24.276 multiply_cannon_multrec 444 9.7 17.814 18.445 22.395 22.872 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.895 18.011 compute_matrix_preconditioner 1 6.0 0.002 0.002 15.877 15.889 hybrid_alltoall_any 227 10.6 1.659 3.618 12.665 15.208 make_images_data 222 9.7 0.003 0.003 12.782 15.036 mp_sum_l 807 5.4 8.023 9.547 8.023 9.547 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 7.435 8.926 multiply_cannon_sync_h2d 444 9.7 8.847 8.899 8.847 8.899 acc_transpose_blocks 444 9.7 0.002 0.002 7.031 7.936 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 6.996 7.901 jit_kernel_transpose 1 13.0 6.991 7.896 6.991 7.896 arnoldi_extremal 4 6.8 0.000 0.000 7.476 7.484 arnoldi_normal_ev 4 7.8 0.025 0.036 7.476 7.484 build_subspace 16 8.4 0.025 0.036 6.901 6.917 dbcsr_matrix_vector_mult 304 9.0 0.009 0.024 5.495 5.662 dbcsr_matrix_vector_mult_local 304 10.0 4.972 5.273 4.974 5.275 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.991 5.212 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.810 4.903 dbcsr_mm_accdrv_process 1814 10.4 0.255 0.318 4.414 4.547 dbcsr_mm_accdrv_process_sort 1814 11.4 4.113 4.241 4.113 4.241 ls_scf_post 1 4.0 0.000 0.000 3.673 3.687 make_images_sizes 222 9.7 0.000 0.000 1.442 3.459 mp_alltoall_i44 222 10.7 1.441 3.459 1.441 3.459 ls_scf_store_result 1 5.0 0.000 0.000 3.424 3.434 calculate_norms 792 9.8 3.243 3.285 3.243 3.285 dbcsr_finalize 304 7.8 0.082 0.089 3.085 3.134 mp_allgather_i34 111 8.7 0.964 3.098 0.964 3.098 dbcsr_merge_all 275 8.9 0.891 0.920 2.871 2.913 dbcsr_complete_redistribute 5 7.6 1.441 1.478 2.792 2.886 dbcsr_data_release 12724 10.6 2.323 2.858 2.323 2.858 qs_energies_init_hamiltonians 1 3.0 0.001 0.005 2.851 2.851 matrix_ls_to_qs 2 6.0 0.000 0.000 2.432 2.541 dbcsr_sort_data 325 11.1 2.446 2.496 2.446 2.496 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=122.201000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6804.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 2a8b4f8b6e28c5e9192b960573eb6cb2bc3debf4 Summary: empty Status: OK