=== 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: 79e602843f15038f8d93f7968970cbf2d2108074 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) 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__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 += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/01 job id: 50083721 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/02 job id: 50083722 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/03 job id: 50083723 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/04 job id: 50083724 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/05 job id: 50083725 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/06 job id: 50083726 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/07 job id: 50083727 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/08 job id: 50083728 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/09 job id: 50083729 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/10 job id: 50083730 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/11 job id: 50083731 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/12 job id: 50083732 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/13 job id: 50083733 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/14 job id: 50083734 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/15 job id: 50083735 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/16 job id: 50083736 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/17 job id: 50083737 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/18 job id: 50083738 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/19 job id: 50083739 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/20 job id: 50083741 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/21 job id: 50083742 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/22 job id: 50083743 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/23 job id: 50083744 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/24 job id: 50083745 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/25 job id: 50083746 --- 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/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/26 job id: 50083747 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/27 job id: 50083748 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 424 8. 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 0.069 0.105 136.912 136.914 farming_run 1 2.0 135.879 135.880 136.812 136.885 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.492697E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 115.222 115.222 qs_energies 1 2.0 0.000 0.000 114.933 114.934 mp2_main 1 3.0 0.000 0.000 112.713 112.713 mp2_gpw_main 1 4.0 0.027 0.033 111.628 111.629 mp2_ri_gpw_compute_in 1 5.0 0.172 0.185 92.612 92.889 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.673 54.950 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.163 41.070 46.081 get_2c_integrals 1 6.0 0.008 0.009 36.951 37.767 integrate_v_rspace 273 8.0 0.439 0.455 24.651 29.499 pw_transfer 6555 10.6 0.375 0.401 26.923 27.359 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.541 25.982 grid_integrate_task_list 273 9.0 20.550 25.882 20.550 25.882 fft_wrap_pw1pw2_100 2178 12.4 0.028 0.031 23.069 23.481 compute_2c_integrals 1 7.0 0.002 0.002 19.403 19.405 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.685 19.102 mp2_eri_2c_integrate_gpw 1 9.0 2.375 2.432 18.684 19.099 rpa_ri_compute_en 1 5.0 0.020 0.037 18.907 19.062 cp_fm_cholesky_decompose 12 8.2 17.485 18.318 17.485 18.318 cholesky_decomp 1 7.0 0.000 0.000 16.384 17.216 fft3d_s 5443 13.4 16.167 16.413 16.188 16.433 ao_to_mo_and_store_B_mult_1 272 7.0 10.774 15.321 10.774 15.321 calculate_wavefunction 272 8.0 5.406 5.553 12.328 13.024 rpa_num_int 1 6.0 0.001 0.020 10.703 10.703 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.639 10.702 calc_mat_Q 8 8.0 0.000 0.000 9.490 9.638 contract_S_to_Q 8 9.0 0.000 0.000 8.914 9.057 calc_potential_gpw 544 9.5 0.004 0.005 8.222 8.743 parallel_gemm_fm 14 9.1 0.000 0.000 8.512 8.594 parallel_gemm_fm_cosma 14 10.1 8.512 8.594 8.512 8.594 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.120 8.409 potential_pw2rs 545 10.0 0.106 0.109 7.552 8.231 create_integ_mat 1 6.0 0.015 0.023 7.823 7.823 collocate_single_gaussian 272 10.0 0.039 0.042 7.384 7.623 array2fm 1 7.0 0.000 0.000 6.726 7.257 pw_scatter_s 2720 13.7 4.330 4.582 4.330 4.582 pw_gather_s 2722 13.2 3.476 3.753 3.476 3.753 array2fm_buffer_send 1 8.0 2.908 3.138 2.908 3.138 pw_poisson_solve 545 10.5 1.124 1.187 2.213 2.470 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.628633, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 424 9. 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 0.090 0.140 421.425 421.429 farming_run 1 2.0 420.327 420.336 421.279 421.365 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.244983E+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 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 14913046. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 216.323 216.325 qs_energies 1 2.0 0.003 0.013 216.079 216.089 scf_env_do_scf 1 3.0 0.000 0.000 114.192 114.193 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.292 113.299 rebuild_ks_matrix 4 6.0 0.000 0.000 113.291 113.298 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 113.291 113.298 hfx_ks_matrix 4 8.0 0.001 0.001 112.949 112.953 integrate_four_center 4 9.0 0.152 0.459 112.948 112.953 integrate_four_center_main 4 10.0 0.133 0.678 101.712 104.294 integrate_four_center_bin 268 11.0 101.578 104.213 101.578 104.213 mp2_main 1 3.0 0.013 0.045 101.596 101.608 mp2_gpw_main 1 4.0 0.069 0.142 100.708 100.730 init_scf_loop 1 4.0 0.000 0.000 96.019 96.020 mp2_ri_gpw_compute_in 1 5.0 0.080 0.116 73.880 74.962 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.023 53.786 54.868 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 41.692 46.393 integrate_v_rspace 95 8.0 0.399 0.572 28.162 32.694 pw_transfer 2240 10.6 0.146 0.166 29.458 29.752 ao_to_mo_and_store_B_mult_1 91 7.0 10.426 29.209 10.426 29.209 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.487 28.783 mp2_ri_gpw_compute_en 1 5.0 0.060 0.073 26.600 28.702 grid_integrate_task_list 95 9.0 23.588 28.336 23.588 28.336 fft_wrap_pw1pw2_100 730 12.4 0.012 0.013 26.256 26.586 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.854 1.907 24.874 24.885 get_2c_integrals 1 6.0 0.013 0.061 19.965 20.031 compute_2c_integrals 1 7.0 0.005 0.014 18.933 18.957 fft3d_s 1823 13.4 18.476 18.925 18.489 18.938 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.525 18.751 mp2_eri_2c_integrate_gpw 1 9.0 1.742 1.827 18.524 18.751 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.171 18.172 calculate_wavefunction 91 8.0 2.010 2.043 9.615 9.851 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.601 8.801 9.083 potential_pw2rs 186 10.0 0.033 0.034 8.399 8.855 local_gemm 172 8.0 8.245 8.526 8.245 8.526 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.097 8.518 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.517 7.840 8.141 calc_potential_gpw 182 9.5 0.002 0.002 7.861 8.049 collocate_single_gaussian 91 10.0 0.018 0.047 7.716 8.013 integrate_four_center_load 4 10.0 0.000 0.000 6.779 6.783 hfx_load_balance 1 11.0 0.000 0.000 6.779 6.783 mp2_ri_gpw_compute_en_ener 172 7.0 6.333 6.416 6.333 6.416 mp_sendrecv_dm3 2068 8.0 5.868 6.189 5.868 6.189 mp_sync 37 10.5 3.222 6.117 3.222 6.117 pw_gather_s 912 13.2 4.497 4.857 4.497 4.857 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.726445, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1504.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 453.332992E+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 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 599876. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.077 56.726 56.730 qs_mol_dyn_low 1 2.0 0.003 0.009 55.891 55.899 qs_forces 11 3.9 0.002 0.002 55.827 55.832 qs_energies 11 4.9 0.002 0.002 54.337 54.355 scf_env_do_scf 11 5.9 0.000 0.001 46.833 46.835 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.528 44.531 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.774 35.306 qs_scf_new_mos 108 7.5 0.000 0.001 34.436 34.749 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.435 34.748 ot_scf_mini 108 9.5 0.002 0.002 32.687 32.874 multiply_cannon 2286 13.5 0.187 0.200 26.843 28.369 multiply_cannon_loop 2286 14.5 1.800 1.894 26.125 27.646 velocity_verlet 10 3.0 0.001 0.002 26.429 26.431 ot_mini 108 10.5 0.001 0.001 19.835 20.078 qs_ot_get_derivative 108 11.5 0.001 0.001 16.823 16.999 mp_waitall_1 245248 16.5 8.855 15.524 8.855 15.524 multiply_cannon_metrocomm3 54864 15.5 0.071 0.076 6.303 13.672 multiply_cannon_multrec 54864 15.5 3.653 5.623 7.596 11.232 qs_ot_get_p 119 10.4 0.011 0.028 8.297 8.568 rebuild_ks_matrix 119 8.3 0.000 0.000 7.954 8.117 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.010 7.954 8.117 mp_sum_l 7287 12.8 5.948 7.658 5.948 7.658 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.019 7.153 multiply_cannon_sync_h2d 54864 15.5 5.129 6.439 5.129 6.439 init_scf_run 11 5.9 0.000 0.001 6.155 6.155 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.155 6.155 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.666 6.090 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.760 5.867 dbcsr_mm_accdrv_process 76910 16.1 1.817 2.866 3.858 5.716 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.374 5.414 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.528 4.528 sum_up_and_integrate 119 10.3 0.001 0.002 4.462 4.469 integrate_v_rspace 119 11.3 0.002 0.002 4.452 4.459 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.182 4.367 calculate_rho_elec 119 8.7 0.011 0.017 4.181 4.367 cp_fm_diag_elpa 50 13.0 0.000 0.001 4.320 4.321 cp_fm_redistribute_end 50 14.0 2.203 4.293 2.211 4.296 cp_fm_diag_elpa_base 50 14.0 2.080 4.177 2.084 4.184 calculate_first_density_matrix 1 7.0 0.000 0.000 3.895 3.913 acc_transpose_blocks 54864 15.5 0.225 0.249 2.519 3.316 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.917 3.128 apply_single 119 13.6 0.000 0.000 2.917 3.128 calculate_dm_sparse 119 9.5 0.000 0.000 2.962 3.126 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.874 3.057 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.042 3.044 jit_kernel_multiply 13 15.8 1.980 2.760 1.980 2.760 ot_diis_step 108 11.5 0.006 0.006 2.720 2.721 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.630 2.684 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.493 2.558 init_scf_loop 11 6.9 0.000 0.000 2.286 2.286 density_rs2pw 119 9.7 0.004 0.004 2.179 2.252 wfi_extrapolate 11 7.9 0.001 0.001 2.172 2.173 grid_integrate_task_list 119 12.3 2.011 2.116 2.011 2.116 mp_sum_d 4137 12.0 1.498 2.096 1.498 2.096 potential_pw2rs 119 12.3 0.004 0.004 1.834 1.844 pw_transfer 1439 11.6 0.051 0.057 1.692 1.765 make_m2s 4572 13.5 0.053 0.055 1.687 1.733 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.616 1.691 acc_transpose_blocks_kernels 54864 16.5 0.246 0.384 1.064 1.660 make_images 4572 14.5 0.133 0.139 1.605 1.651 parallel_gemm_fm 81 9.0 0.000 0.000 1.642 1.646 parallel_gemm_fm_cosma 81 10.0 1.642 1.646 1.642 1.646 mp_alltoall_d11v 2130 13.8 1.357 1.547 1.357 1.547 transfer_rs2pw 487 10.6 0.005 0.006 1.362 1.479 grid_collocate_task_list 119 9.7 1.352 1.444 1.352 1.444 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.380 1.420 acc_transpose_blocks_sync 164592 16.5 1.185 1.419 1.185 1.419 fft3d_ps 1201 14.6 0.371 0.476 1.330 1.407 mp_waitany 12084 13.8 1.235 1.402 1.235 1.402 transfer_pw2rs 487 13.2 0.006 0.006 1.342 1.352 fft_wrap_pw1pw2_140 487 13.2 0.106 0.115 1.250 1.325 jit_kernel_transpose 5 15.5 0.818 1.316 0.818 1.316 make_basis_sm 11 9.8 0.000 0.000 1.227 1.229 dbcsr_dot_sd 1205 11.9 0.048 0.058 0.757 1.160 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.730000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.414214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.431040E+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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1895054. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.089 0.148 40.865 40.897 qs_mol_dyn_low 1 2.0 0.003 0.003 39.525 39.532 qs_forces 11 3.9 0.002 0.003 39.462 39.463 qs_energies 11 4.9 0.010 0.037 37.789 37.793 scf_env_do_scf 11 5.9 0.001 0.004 31.688 31.689 scf_env_do_scf_inner_loop 108 6.5 0.003 0.011 29.213 29.214 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.736 23.088 qs_scf_new_mos 108 7.5 0.001 0.001 20.613 20.844 qs_scf_loop_do_ot 108 8.5 0.001 0.006 20.613 20.843 ot_scf_mini 108 9.5 0.003 0.007 19.685 19.854 multiply_cannon 2286 13.5 0.207 0.215 17.631 19.202 velocity_verlet 10 3.0 0.001 0.002 18.185 18.186 multiply_cannon_loop 2286 14.5 1.183 1.243 16.470 17.934 ot_mini 108 10.5 0.001 0.001 12.131 12.363 mp_waitall_1 200699 16.5 5.816 10.734 5.816 10.734 qs_ot_get_derivative 108 11.5 0.003 0.015 9.760 9.931 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 4.307 9.485 multiply_cannon_multrec 27432 15.5 1.812 4.041 6.587 9.334 rebuild_ks_matrix 119 8.3 0.000 0.000 6.767 6.913 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.767 6.913 dbcsr_mm_accdrv_process 47894 16.0 3.921 6.184 4.697 6.760 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.960 6.095 qs_ot_get_p 119 10.4 0.001 0.001 4.637 4.863 init_scf_run 11 5.9 0.005 0.035 4.782 4.783 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.778 4.783 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.700 4.577 mp_sum_l 7287 12.8 2.098 4.149 2.098 4.149 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.040 4.090 apply_single 119 13.6 0.000 0.000 3.040 4.090 sum_up_and_integrate 119 10.3 0.001 0.002 3.674 3.682 integrate_v_rspace 119 11.3 0.002 0.002 3.660 3.668 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.601 3.629 calculate_rho_elec 119 8.7 0.021 0.024 3.600 3.628 calculate_first_density_matrix 1 7.0 0.001 0.003 3.277 3.285 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.982 2.999 make_m2s 4572 13.5 0.051 0.053 2.596 2.927 calculate_dm_sparse 119 9.5 0.000 0.001 2.802 2.877 make_images 4572 14.5 0.206 0.244 2.507 2.841 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.589 2.589 init_scf_loop 11 6.9 0.015 0.059 2.454 2.454 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.315 2.401 ot_diis_step 108 11.5 0.011 0.011 2.323 2.324 cp_fm_diag_elpa 50 13.0 0.004 0.016 2.264 2.264 multiply_cannon_sync_h2d 27432 15.5 1.718 2.243 1.718 2.243 cp_fm_redistribute_end 50 14.0 1.137 2.220 1.140 2.222 cp_fm_diag_elpa_base 50 14.0 1.050 2.135 1.078 2.171 density_rs2pw 119 9.7 0.004 0.004 1.892 1.997 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.981 1.989 acc_transpose_blocks 27432 15.5 0.115 0.122 1.616 1.973 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.948 1.949 grid_integrate_task_list 119 12.3 1.840 1.938 1.840 1.938 pw_transfer 1439 11.6 0.065 0.068 1.843 1.876 jit_kernel_multiply 8 16.5 0.719 1.790 0.719 1.790 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.751 1.786 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.727 1.766 make_images_data 4572 15.5 0.047 0.054 1.230 1.577 prepare_preconditioner 11 7.9 0.000 0.000 1.497 1.523 make_preconditioner 11 8.9 0.000 0.001 1.497 1.523 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.395 1.452 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.095 1.442 wfi_extrapolate 11 7.9 0.001 0.001 1.441 1.441 potential_pw2rs 119 12.3 0.006 0.006 1.420 1.426 fft_wrap_pw1pw2_140 487 13.2 0.127 0.131 1.391 1.425 fft3d_ps 1201 14.6 0.522 0.577 1.383 1.411 mp_alltoall_d11v 2130 13.8 1.201 1.375 1.201 1.375 grid_collocate_task_list 119 9.7 1.290 1.346 1.290 1.346 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.199 1.250 transfer_rs2pw 487 10.6 0.005 0.005 1.075 1.183 mp_sum_d 4137 12.0 0.666 1.175 0.666 1.175 qs_energies_init_hamiltonians 11 5.9 0.007 0.020 0.996 0.997 mp_allgather_i34 2286 14.5 0.581 0.966 0.581 0.966 acc_transpose_blocks_sync 82296 16.5 0.808 0.934 0.808 0.934 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.667 0.891 transfer_pw2rs 487 13.2 0.004 0.005 0.880 0.886 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.867 0.881 multiply_cannon_metrocomm1 27432 15.5 0.033 0.037 0.330 0.864 dbcsr_dot_sd 1205 11.9 0.071 0.088 0.448 0.839 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.897000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.909091, yerr=1.676281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 521.588736E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.100 0.218 33.347 33.349 qs_mol_dyn_low 1 2.0 0.003 0.003 32.207 32.216 qs_forces 11 3.9 0.002 0.003 31.945 31.946 qs_energies 11 4.9 0.001 0.002 30.383 30.385 scf_env_do_scf 11 5.9 0.000 0.001 25.554 25.554 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.122 23.123 dbcsr_multiply_generic 2286 12.5 0.095 0.097 17.075 17.152 qs_scf_new_mos 108 7.5 0.001 0.001 15.504 15.526 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.503 15.526 velocity_verlet 10 3.0 0.001 0.002 15.184 15.192 ot_scf_mini 108 9.5 0.002 0.002 14.741 14.756 multiply_cannon 2286 13.5 0.203 0.220 13.889 14.613 multiply_cannon_loop 2286 14.5 0.852 0.914 13.100 13.823 ot_mini 108 10.5 0.001 0.001 9.207 9.223 qs_ot_get_derivative 108 11.5 0.001 0.001 7.727 7.740 multiply_cannon_multrec 18288 15.5 1.877 2.765 6.920 7.157 rebuild_ks_matrix 119 8.3 0.000 0.000 5.999 6.016 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.999 6.016 dbcsr_mm_accdrv_process 38222 16.0 4.894 5.675 4.951 5.739 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.271 5.286 mp_waitall_1 158411 16.6 2.823 4.011 2.823 4.011 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.119 3.655 init_scf_run 11 5.9 0.000 0.001 3.576 3.576 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.576 3.576 sum_up_and_integrate 119 10.3 0.001 0.002 3.518 3.525 integrate_v_rspace 119 11.3 0.002 0.003 3.505 3.514 qs_ot_get_p 119 10.4 0.001 0.002 3.298 3.322 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.227 3.231 calculate_rho_elec 119 8.7 0.031 0.032 3.226 3.230 multiply_cannon_metrocomm3 18288 15.5 0.049 0.050 1.663 2.686 init_scf_loop 11 6.9 0.000 0.000 2.415 2.417 calculate_first_density_matrix 1 7.0 0.000 0.001 2.363 2.364 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.938 2.338 apply_single 119 13.6 0.000 0.000 1.937 2.337 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.204 2.211 make_m2s 4572 13.5 0.044 0.046 1.821 1.980 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.913 1.913 acc_transpose_blocks 18288 15.5 0.080 0.081 1.664 1.911 make_images 4572 14.5 0.192 0.204 1.736 1.894 grid_integrate_task_list 119 12.3 1.806 1.893 1.806 1.893 pw_transfer 1439 11.6 0.065 0.068 1.851 1.860 calculate_dm_sparse 119 9.5 0.000 0.001 1.846 1.860 density_rs2pw 119 9.7 0.004 0.004 1.791 1.833 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.758 1.770 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.743 1.744 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.695 1.703 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.668 1.680 cp_fm_diag_elpa_base 50 14.0 1.644 1.659 1.666 1.677 prepare_preconditioner 11 7.9 0.000 0.000 1.624 1.627 make_preconditioner 11 8.9 0.000 0.000 1.624 1.627 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.484 1.568 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.561 1.566 ot_diis_step 108 11.5 0.011 0.011 1.466 1.466 fft_wrap_pw1pw2_140 487 13.2 0.178 0.182 1.429 1.439 mp_sum_l 7287 12.8 0.978 1.430 0.978 1.430 potential_pw2rs 119 12.3 0.007 0.008 1.321 1.327 fft3d_ps 1201 14.6 0.546 0.567 1.313 1.323 grid_collocate_task_list 119 9.7 1.234 1.313 1.234 1.313 multiply_cannon_sync_h2d 18288 15.5 1.065 1.207 1.065 1.207 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.179 1.182 wfi_extrapolate 11 7.9 0.001 0.001 1.161 1.161 acc_transpose_blocks_kernels 18288 16.5 0.216 0.224 0.841 1.090 transfer_rs2pw 487 10.6 0.005 0.005 0.987 1.088 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.034 1.035 make_images_data 4572 15.5 0.047 0.050 0.792 0.972 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.936 0.953 hybrid_alltoall_any 4725 16.4 0.059 0.116 0.682 0.880 jit_kernel_transpose 5 15.6 0.625 0.870 0.625 0.870 acc_transpose_blocks_sync 54864 16.5 0.723 0.818 0.723 0.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.798 0.800 transfer_pw2rs 487 13.2 0.004 0.004 0.787 0.790 mp_alltoall_d11v 2130 13.8 0.655 0.773 0.655 0.773 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.742 cp_fm_cholesky_invert 11 10.9 0.687 0.690 0.687 0.690 mp_alltoall_z22v 1201 16.6 0.621 0.689 0.621 0.689 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.349000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 557.105152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.070 40.350 40.352 qs_mol_dyn_low 1 2.0 0.004 0.024 39.550 39.559 qs_forces 11 3.9 0.002 0.002 39.490 39.491 qs_energies 11 4.9 0.008 0.009 37.772 37.780 scf_env_do_scf 11 5.9 0.000 0.001 30.904 30.905 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 27.358 27.359 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.213 21.592 qs_scf_new_mos 108 7.5 0.001 0.001 19.205 19.265 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.204 19.265 velocity_verlet 10 3.0 0.002 0.002 18.617 18.619 ot_scf_mini 108 9.5 0.002 0.003 18.163 18.213 multiply_cannon 2286 13.5 0.258 0.273 17.415 17.933 multiply_cannon_loop 2286 14.5 1.549 1.642 16.397 17.013 ot_mini 108 10.5 0.001 0.001 11.555 11.612 multiply_cannon_multrec 27432 15.5 2.499 3.917 9.086 10.070 qs_ot_get_derivative 108 11.5 0.001 0.001 9.665 9.713 dbcsr_mm_accdrv_process 47916 15.9 6.064 7.755 6.486 7.815 rebuild_ks_matrix 119 8.3 0.000 0.000 6.357 6.414 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.356 6.413 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.633 5.683 init_scf_run 11 5.9 0.000 0.001 5.431 5.432 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.431 5.431 calculate_first_density_matrix 1 7.0 0.000 0.000 4.022 4.024 qs_ot_get_p 119 10.4 0.024 0.039 3.865 3.939 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.155 3.540 sum_up_and_integrate 119 10.3 0.001 0.001 3.520 3.529 init_scf_loop 11 6.9 0.000 0.000 3.522 3.523 integrate_v_rspace 119 11.3 0.002 0.003 3.509 3.518 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.414 3.450 calculate_rho_elec 119 8.7 0.040 0.046 3.413 3.450 mp_waitall_1 137007 16.6 2.540 3.449 2.540 3.449 acc_transpose_blocks 27432 15.5 0.122 0.125 2.806 2.930 prepare_preconditioner 11 7.9 0.000 0.000 2.564 2.571 make_preconditioner 11 8.9 0.000 0.000 2.564 2.571 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.162 2.494 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 1.347 2.469 make_m2s 4572 13.5 0.054 0.056 2.317 2.421 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.381 2.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.398 2.399 make_images 4572 14.5 0.273 0.333 2.210 2.313 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.291 2.303 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.125 2.249 apply_single 119 13.6 0.000 0.000 2.124 2.249 calculate_dm_sparse 119 9.5 0.000 0.000 2.153 2.214 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.103 2.115 pw_transfer 1439 11.6 0.065 0.069 2.030 2.066 density_rs2pw 119 9.7 0.004 0.004 1.863 1.982 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.937 1.977 grid_integrate_task_list 119 12.3 1.834 1.912 1.834 1.912 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.884 1.885 ot_diis_step 108 11.5 0.012 0.012 1.845 1.846 fft_wrap_pw1pw2_140 487 13.2 0.227 0.236 1.595 1.637 acc_transpose_blocks_sync 82296 16.5 1.462 1.625 1.462 1.625 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.600 1.610 cp_fm_diag_elpa_base 50 14.0 1.565 1.584 1.597 1.607 parallel_gemm_fm 81 9.0 0.000 0.000 1.594 1.598 parallel_gemm_fm_cosma 81 10.0 1.594 1.598 1.594 1.598 make_basis_sm 11 9.8 0.000 0.000 1.556 1.558 fft3d_ps 1201 14.6 0.593 0.655 1.426 1.449 wfi_extrapolate 11 7.9 0.001 0.001 1.357 1.357 mp_sum_l 7287 12.8 1.064 1.333 1.064 1.333 potential_pw2rs 119 12.3 0.008 0.009 1.328 1.331 grid_collocate_task_list 119 9.7 1.248 1.325 1.248 1.325 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.305 1.324 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.242 1.252 acc_transpose_blocks_kernels 27432 16.5 0.271 0.279 1.193 1.225 multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.341 1.221 dbcsr_complete_redistribute 329 12.2 0.153 0.228 0.916 1.186 cp_fm_upper_to_full 72 14.2 0.818 1.168 0.818 1.168 mp_sum_iv 262 11.4 0.330 1.110 0.330 1.110 qs_energies_init_hamiltonians 11 5.9 0.014 0.016 1.104 1.105 cp_dbcsr_cholesky_decompose 11 12.9 0.022 0.022 0.345 1.071 jit_kernel_multiply 6 16.8 0.358 1.071 0.358 1.071 transfer_rs2pw 487 10.6 0.004 0.005 0.922 1.047 make_images_data 4572 15.5 0.048 0.052 0.857 0.971 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.698 0.965 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.786 0.958 jit_kernel_transpose 5 15.6 0.922 0.955 0.922 0.955 mp_alltoall_d11v 2130 13.8 0.806 0.906 0.806 0.906 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.877 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.812 0.817 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=40.352000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.909091, yerr=2.020556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 625.676288E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.123 0.137 31.201 31.202 qs_mol_dyn_low 1 2.0 0.004 0.023 30.506 30.515 qs_forces 11 3.9 0.002 0.002 30.444 30.446 qs_energies 11 4.9 0.009 0.009 28.727 28.730 scf_env_do_scf 11 5.9 0.000 0.001 22.236 22.236 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 19.626 19.626 velocity_verlet 10 3.0 0.002 0.002 14.795 14.798 dbcsr_multiply_generic 2286 12.5 0.094 0.097 13.651 13.716 qs_scf_new_mos 108 7.5 0.001 0.001 11.890 11.907 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.889 11.907 multiply_cannon 2286 13.5 0.228 0.254 11.051 11.512 ot_scf_mini 108 9.5 0.002 0.002 11.178 11.200 multiply_cannon_loop 2286 14.5 0.640 0.656 10.091 10.251 multiply_cannon_multrec 9144 15.5 1.775 1.968 6.127 6.510 ot_mini 108 10.5 0.001 0.001 6.357 6.385 rebuild_ks_matrix 119 8.3 0.000 0.000 5.850 5.870 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.850 5.870 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.207 5.225 qs_ot_get_derivative 108 11.5 0.001 0.001 5.065 5.088 init_scf_run 11 5.9 0.000 0.001 4.961 4.961 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.961 4.961 dbcsr_mm_accdrv_process 12550 15.8 3.777 4.464 4.245 4.504 calculate_first_density_matrix 1 7.0 0.000 0.000 3.814 3.815 sum_up_and_integrate 119 10.3 0.001 0.001 3.457 3.462 integrate_v_rspace 119 11.3 0.003 0.003 3.447 3.452 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.418 3.424 calculate_rho_elec 119 8.7 0.060 0.061 3.417 3.424 qs_ot_get_p 119 10.4 0.032 0.037 3.028 3.067 init_scf_loop 11 6.9 0.000 0.000 2.589 2.590 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.199 2.200 pw_transfer 1439 11.6 0.066 0.068 2.131 2.141 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.037 2.049 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.968 1.975 acc_transpose_blocks 9144 15.5 0.043 0.044 1.850 1.969 grid_integrate_task_list 119 12.3 1.870 1.953 1.870 1.953 make_m2s 4572 13.5 0.033 0.034 1.819 1.948 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.931 1.933 mp_waitall_1 115863 16.7 1.364 1.887 1.364 1.887 density_rs2pw 119 9.7 0.003 0.004 1.789 1.887 make_images 4572 14.5 0.269 0.298 1.730 1.857 calculate_dm_sparse 119 9.5 0.000 0.000 1.777 1.797 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.743 1.758 prepare_preconditioner 11 7.9 0.000 0.000 1.726 1.731 make_preconditioner 11 8.9 0.000 0.000 1.726 1.731 fft_wrap_pw1pw2_140 487 13.2 0.325 0.335 1.687 1.698 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.689 1.690 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.617 1.646 fft3d_ps 1201 14.6 0.652 0.667 1.390 1.401 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.389 1.397 cp_fm_diag_elpa_base 50 14.0 1.362 1.380 1.387 1.396 grid_collocate_task_list 119 9.7 1.299 1.375 1.299 1.375 parallel_gemm_fm 81 9.0 0.000 0.000 1.352 1.353 parallel_gemm_fm_cosma 81 10.0 1.352 1.353 1.352 1.353 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.339 1.352 make_basis_sm 11 9.8 0.000 0.000 1.322 1.322 ot_diis_step 108 11.5 0.013 0.013 1.280 1.280 potential_pw2rs 119 12.3 0.010 0.011 1.265 1.267 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.218 1.251 apply_single 119 13.6 0.000 0.000 1.218 1.250 qs_energies_init_hamiltonians 11 5.9 0.005 0.006 1.248 1.250 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.162 1.168 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 1.078 1.165 wfi_extrapolate 11 7.9 0.001 0.001 1.095 1.095 jit_kernel_multiply 6 15.5 0.428 1.055 0.428 1.055 jit_kernel_transpose 5 15.6 0.960 1.049 0.960 1.049 hybrid_alltoall_any 4725 16.4 0.066 0.177 0.775 0.955 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.929 make_images_data 4572 15.5 0.042 0.046 0.755 0.908 transfer_rs2pw 487 10.6 0.004 0.004 0.792 0.889 mp_alltoall_d11v 2130 13.8 0.808 0.873 0.808 0.873 cp_fm_cholesky_invert 11 10.9 0.864 0.867 0.864 0.867 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.826 0.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.764 0.767 acc_transpose_blocks_sync 27432 16.5 0.713 0.744 0.713 0.744 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.694 0.743 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.353 0.694 transfer_pw2rs 487 13.2 0.003 0.004 0.662 0.663 mp_alltoall_z22v 1201 16.6 0.612 0.649 0.612 0.649 mp_allgather_i34 2286 14.5 0.220 0.625 0.220 0.625 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.202000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.727273, yerr=6.796937 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 781.881344E+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 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.114 0.202 44.843 44.844 qs_mol_dyn_low 1 2.0 0.006 0.026 44.043 44.058 qs_forces 11 3.9 0.002 0.002 43.979 43.983 qs_energies 11 4.9 0.002 0.002 41.977 41.982 scf_env_do_scf 11 5.9 0.001 0.001 34.645 34.645 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.808 26.809 velocity_verlet 10 3.0 0.002 0.002 23.912 23.918 dbcsr_multiply_generic 2286 12.5 0.103 0.105 19.598 19.746 qs_scf_new_mos 108 7.5 0.001 0.001 17.180 17.273 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.179 17.272 multiply_cannon 2286 13.5 0.296 0.305 15.617 16.510 ot_scf_mini 108 9.5 0.002 0.002 16.027 16.124 multiply_cannon_loop 2286 14.5 0.848 0.855 14.355 15.284 ot_mini 108 10.5 0.001 0.001 9.797 9.909 multiply_cannon_multrec 9144 15.5 3.474 4.920 9.118 9.182 qs_ot_get_derivative 108 11.5 0.001 0.001 7.724 7.822 init_scf_loop 11 6.9 0.000 0.000 7.811 7.813 rebuild_ks_matrix 119 8.3 0.000 0.000 7.252 7.389 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.252 7.388 dbcsr_mm_accdrv_process 12550 15.8 4.671 6.430 5.511 6.817 prepare_preconditioner 11 7.9 0.000 0.000 6.781 6.795 make_preconditioner 11 8.9 0.000 0.000 6.781 6.795 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.348 6.675 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.541 6.665 init_scf_run 11 5.9 0.000 0.001 5.249 5.249 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.249 5.249 cp_fm_upper_to_full 72 14.2 3.171 4.550 3.171 4.550 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.176 4.181 calculate_rho_elec 119 8.7 0.117 0.120 4.176 4.181 sum_up_and_integrate 119 10.3 0.001 0.001 3.801 3.809 calculate_first_density_matrix 1 7.0 0.000 0.000 3.802 3.804 integrate_v_rspace 119 11.3 0.003 0.004 3.791 3.798 qs_ot_get_p 119 10.4 0.004 0.007 3.345 3.474 mp_waitall_1 94719 16.7 2.201 3.247 2.201 3.247 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.751 3.225 pw_transfer 1439 11.6 0.069 0.070 3.012 3.018 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.913 2.920 dbcsr_complete_redistribute 329 12.2 0.291 0.294 1.961 2.770 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.300 2.578 apply_single 119 13.6 0.000 0.000 2.300 2.578 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.531 2.532 make_m2s 4572 13.5 0.037 0.037 2.356 2.525 fft_wrap_pw1pw2_140 487 13.2 0.648 0.652 2.492 2.500 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.664 2.461 make_images 4572 14.5 0.350 0.383 2.235 2.404 mp_alltoall_i22 627 13.8 1.480 2.322 1.480 2.322 calculate_dm_sparse 119 9.5 0.000 0.000 2.299 2.315 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.207 2.252 density_rs2pw 119 9.7 0.004 0.004 2.219 2.235 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.428 2.220 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.273 2.209 acc_transpose_blocks 9144 15.5 0.045 0.046 2.144 2.184 grid_integrate_task_list 119 12.3 2.064 2.093 2.064 2.093 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.026 2.074 ot_diis_step 108 11.5 0.014 0.014 2.047 2.048 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.959 1.960 mp_sum_l 7287 12.8 1.140 1.854 1.140 1.854 fft3d_ps 1201 14.6 0.868 0.888 1.835 1.839 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.804 1.808 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.608 1.609 grid_collocate_task_list 119 9.7 1.510 1.525 1.510 1.525 cp_fm_cholesky_invert 11 10.9 1.425 1.428 1.425 1.428 wfi_extrapolate 11 7.9 0.001 0.001 1.385 1.385 potential_pw2rs 119 12.3 0.014 0.014 1.339 1.340 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.323 1.323 cp_fm_diag_elpa_base 50 14.0 1.177 1.229 1.320 1.320 hybrid_alltoall_any 4725 16.4 0.092 0.153 1.066 1.318 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.310 1.316 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.293 1.310 make_basis_sm 11 9.8 0.000 0.000 1.256 1.257 make_images_data 4572 15.5 0.046 0.050 1.010 1.213 mp_alltoall_d11v 2130 13.8 1.136 1.157 1.136 1.157 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.133 1.150 acc_transpose_blocks_sync 27432 16.5 1.078 1.094 1.078 1.094 parallel_gemm_fm 81 9.0 0.000 0.000 1.091 1.091 parallel_gemm_fm_cosma 81 10.0 1.090 1.091 1.090 1.091 jit_kernel_multiply 5 15.4 0.811 1.085 0.811 1.085 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.993 1.050 acc_transpose_blocks_kernels 9144 16.5 0.119 0.120 1.005 1.030 qs_create_task_list 11 7.9 0.009 0.010 0.935 0.946 generate_qs_task_list 11 8.9 0.367 0.386 0.925 0.936 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.918 0.932 jit_kernel_transpose 5 15.6 0.886 0.913 0.886 0.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.844000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=734.545455, yerr=15.119906 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.652928E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.089 0.179 85.957 85.971 qs_mol_dyn_low 1 2.0 0.003 0.004 84.874 84.913 qs_forces 11 3.9 0.004 0.007 83.905 83.907 qs_energies 11 4.9 0.169 0.311 81.038 81.053 scf_env_do_scf 11 5.9 0.001 0.001 69.917 69.919 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.478 64.479 dbcsr_multiply_generic 2055 12.4 0.106 0.108 51.445 51.681 qs_scf_new_mos 99 7.5 0.000 0.001 47.537 47.638 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.537 47.638 ot_scf_mini 99 9.5 0.004 0.020 45.179 45.248 multiply_cannon 2055 13.4 0.184 0.201 43.056 43.887 velocity_verlet 10 3.0 0.006 0.023 43.462 43.472 multiply_cannon_loop 2055 14.4 1.763 1.807 42.093 42.861 ot_mini 99 10.5 0.001 0.001 27.149 27.230 qs_ot_get_derivative 99 11.5 0.001 0.001 20.338 20.435 multiply_cannon_multrec 49320 15.4 11.458 12.123 17.625 18.835 rebuild_ks_matrix 110 8.3 0.000 0.000 14.466 14.606 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.023 14.465 14.605 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.681 12.810 mp_waitall_1 220248 16.4 10.982 12.244 10.982 12.244 multiply_cannon_sync_h2d 49320 15.4 9.679 10.201 9.679 10.201 qs_ot_get_p 110 10.4 0.001 0.002 9.592 9.706 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.128 8.951 multiply_cannon_metrocomm3 49320 15.4 0.081 0.083 6.797 8.309 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.546 8.275 apply_single 110 13.6 0.000 0.001 7.546 8.275 init_scf_run 11 5.9 0.000 0.001 7.689 7.693 scf_env_initial_rho_setup 11 6.9 0.083 0.123 7.688 7.693 dbcsr_mm_accdrv_process 87628 16.1 3.027 3.101 6.037 7.160 sum_up_and_integrate 110 10.3 0.002 0.003 6.957 6.973 integrate_v_rspace 110 11.3 0.002 0.003 6.931 6.953 ot_diis_step 99 11.5 0.006 0.006 6.599 6.599 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.451 6.472 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.252 6.371 calculate_rho_elec 110 8.6 0.021 0.025 6.252 6.370 cp_dbcsr_syevd 48 12.0 0.006 0.031 5.674 5.674 init_scf_loop 11 6.9 0.001 0.003 5.411 5.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.196 5.247 cp_fm_diag_elpa 48 13.0 0.000 0.001 5.083 5.109 cp_fm_diag_elpa_base 48 14.0 5.069 5.096 5.081 5.106 mp_sum_l 6594 12.7 4.231 5.081 4.231 5.081 wfi_extrapolate 11 7.9 0.001 0.001 3.996 3.996 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.935 3.940 make_m2s 4110 13.4 0.060 0.064 3.858 3.938 calculate_dm_sparse 110 9.5 0.001 0.001 3.740 3.855 make_images 4110 14.4 0.178 0.191 3.763 3.844 multiply_cannon_metrocomm1 49320 15.4 0.063 0.065 2.392 3.797 jit_kernel_multiply 13 15.9 2.733 3.630 2.733 3.630 calculate_first_density_matrix 1 7.0 0.002 0.017 3.507 3.600 density_rs2pw 110 9.6 0.004 0.005 3.284 3.455 grid_integrate_task_list 110 12.3 3.259 3.433 3.259 3.433 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.219 3.267 prepare_preconditioner 11 7.9 0.000 0.000 3.233 3.246 make_preconditioner 11 8.9 0.000 0.001 3.233 3.246 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.136 3.186 pw_transfer 1331 11.6 0.054 0.067 3.038 3.113 make_full_inverse_cholesky 11 9.9 0.000 0.001 3.032 3.079 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.951 3.028 mp_waitany 14300 13.8 2.263 2.824 2.263 2.824 transfer_rs2pw 451 10.6 0.005 0.006 2.295 2.703 mp_sum_d 3891 11.9 1.779 2.659 1.779 2.659 fft_wrap_pw1pw2_140 451 13.1 0.308 0.329 2.527 2.624 acc_transpose_blocks 49320 15.4 0.212 0.220 2.541 2.618 potential_pw2rs 110 12.3 0.005 0.006 2.556 2.575 mp_alltoall_d11v 2046 13.8 2.033 2.431 2.033 2.431 qs_energies_init_hamiltonians 11 5.9 0.042 0.107 2.377 2.380 fft3d_ps 1111 14.6 0.800 0.889 2.244 2.296 grid_collocate_task_list 110 9.6 2.161 2.291 2.161 2.291 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.914 1.936 make_images_data 4110 15.4 0.043 0.047 1.727 1.839 hybrid_alltoall_any 4261 16.3 0.084 0.485 1.501 1.783 cp_fm_cholesky_invert 11 10.9 1.764 1.768 1.764 1.768 transfer_rs2pw_140 121 11.5 0.163 0.170 1.358 1.767 transfer_pw2rs 451 13.1 0.006 0.007 1.736 1.745 qs_env_update_s_mstruct 11 6.9 0.011 0.052 1.582 1.740 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.971000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.545455, yerr=2.675262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 594.452480E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2842938. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.089 0.157 71.998 72.009 qs_mol_dyn_low 1 2.0 0.003 0.004 71.107 71.139 qs_forces 11 3.9 0.003 0.003 70.912 70.913 qs_energies 11 4.9 0.169 0.208 67.564 67.578 scf_env_do_scf 11 5.9 0.001 0.001 56.627 56.630 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.094 49.094 dbcsr_multiply_generic 2055 12.4 0.115 0.119 38.181 38.375 velocity_verlet 10 3.0 0.001 0.002 35.957 35.961 qs_scf_new_mos 99 7.5 0.001 0.001 33.402 33.521 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.402 33.521 multiply_cannon 2055 13.4 0.224 0.244 31.562 32.665 ot_scf_mini 99 9.5 0.003 0.004 31.731 31.858 multiply_cannon_loop 2055 14.4 1.156 1.178 30.432 31.535 ot_mini 99 10.5 0.001 0.001 18.770 18.901 multiply_cannon_multrec 24660 15.4 6.976 8.313 14.114 15.559 rebuild_ks_matrix 110 8.3 0.000 0.000 13.457 13.618 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.034 13.457 13.617 qs_ot_get_derivative 99 11.5 0.001 0.001 13.014 13.142 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.806 11.948 mp_waitall_1 176588 16.5 7.795 10.504 7.795 10.504 multiply_cannon_metrocomm3 24660 15.4 0.074 0.076 5.449 8.189 multiply_cannon_sync_h2d 24660 15.4 6.407 7.697 6.407 7.697 dbcsr_mm_accdrv_process 52282 16.1 5.585 6.475 6.969 7.603 init_scf_loop 11 6.9 0.001 0.005 7.498 7.499 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.457 7.080 apply_single 110 13.6 0.000 0.001 6.457 7.080 init_scf_run 11 5.9 0.000 0.001 6.650 6.651 scf_env_initial_rho_setup 11 6.9 0.025 0.048 6.649 6.650 qs_ot_get_p 110 10.4 0.001 0.002 6.344 6.505 sum_up_and_integrate 110 10.3 0.002 0.003 6.316 6.328 integrate_v_rspace 110 11.3 0.002 0.003 6.289 6.301 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.105 5.835 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.824 5.834 calculate_rho_elec 110 8.6 0.039 0.047 5.824 5.833 ot_diis_step 99 11.5 0.010 0.010 5.706 5.706 prepare_preconditioner 11 7.9 0.000 0.000 5.486 5.507 make_preconditioner 11 8.9 0.002 0.009 5.486 5.507 make_full_inverse_cholesky 11 9.9 0.000 0.001 5.084 5.244 make_m2s 4110 13.4 0.057 0.059 4.203 4.518 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.476 4.496 make_images 4110 14.4 0.405 0.463 4.091 4.402 cp_dbcsr_syevd 48 12.0 0.003 0.004 4.017 4.017 pw_transfer 1331 11.6 0.066 0.069 3.525 3.663 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.419 3.556 wfi_extrapolate 11 7.9 0.001 0.001 3.499 3.499 cp_fm_diag_elpa 48 13.0 0.001 0.001 3.458 3.471 cp_fm_diag_elpa_base 48 14.0 3.411 3.426 3.455 3.467 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.396 3.398 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.305 3.368 grid_integrate_task_list 110 12.3 3.171 3.342 3.171 3.342 density_rs2pw 110 9.6 0.004 0.004 3.077 3.319 qs_energies_init_hamiltonians 11 5.9 0.012 0.071 3.305 3.306 fft_wrap_pw1pw2_140 451 13.1 0.357 0.380 2.949 3.087 calculate_first_density_matrix 1 7.0 0.001 0.003 3.030 3.056 calculate_dm_sparse 110 9.5 0.001 0.001 2.971 3.005 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.895 2.954 fft3d_ps 1111 14.6 1.117 1.353 2.510 2.669 make_images_data 4110 15.4 0.048 0.052 2.285 2.620 cp_fm_cholesky_invert 11 10.9 2.571 2.578 2.571 2.578 hybrid_alltoall_any 4261 16.3 0.105 0.457 1.972 2.541 mp_sum_l 6594 12.7 1.858 2.509 1.858 2.509 transfer_rs2pw 451 10.6 0.006 0.007 2.098 2.465 grid_collocate_task_list 110 9.6 2.168 2.329 2.168 2.329 mp_waitany 10164 13.8 1.875 2.256 1.875 2.256 potential_pw2rs 110 12.3 0.008 0.009 2.205 2.213 jit_kernel_multiply 11 16.3 1.015 2.089 1.015 2.089 qs_env_update_s_mstruct 11 6.9 0.096 0.269 1.953 2.073 acc_transpose_blocks 24660 15.4 0.118 0.120 1.962 2.010 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.962 1.979 transfer_rs2pw_140 121 11.5 0.199 0.209 1.601 1.963 mp_alltoall_d11v 2046 13.8 1.694 1.892 1.694 1.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.807 1.822 multiply_cannon_metrocomm4 22605 15.4 0.073 0.076 0.769 1.754 mp_sum_d 3891 11.9 1.284 1.709 1.284 1.709 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.535 1.547 mp_irecv_dv 57340 16.2 0.644 1.540 0.644 1.540 dbcsr_complete_redistribute 325 12.2 0.339 0.465 1.262 1.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.004 1.389 1.491 mp_allgather_i34 2055 14.4 0.432 1.477 0.432 1.477 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.009000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.545455, yerr=7.414527 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 667.734016E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.114 61.831 61.832 qs_mol_dyn_low 1 2.0 0.004 0.035 60.911 61.066 qs_forces 11 3.9 0.013 0.019 60.810 60.811 qs_energies 11 4.9 0.001 0.002 57.607 57.621 scf_env_do_scf 11 5.9 0.000 0.001 48.423 48.424 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.088 40.089 velocity_verlet 10 3.0 0.001 0.002 32.114 32.116 dbcsr_multiply_generic 2055 12.4 0.109 0.112 29.506 29.737 qs_scf_new_mos 99 7.5 0.001 0.001 25.564 25.663 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.563 25.662 multiply_cannon 2055 13.4 0.253 0.275 22.774 24.607 ot_scf_mini 99 9.5 0.002 0.003 24.321 24.440 multiply_cannon_loop 2055 14.4 0.811 0.837 21.579 23.229 ot_mini 99 10.5 0.001 0.001 14.300 14.423 rebuild_ks_matrix 110 8.3 0.000 0.000 12.080 12.218 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.028 12.079 12.217 multiply_cannon_multrec 16440 15.4 3.729 5.217 9.953 11.374 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.622 10.746 qs_ot_get_derivative 99 11.5 0.001 0.001 9.904 10.022 mp_waitall_1 139946 16.5 6.715 9.553 6.715 9.553 init_scf_loop 11 6.9 0.000 0.000 8.301 8.302 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.259 6.958 dbcsr_mm_accdrv_process 34862 16.1 5.336 6.426 6.070 6.848 init_scf_run 11 5.9 0.000 0.001 6.698 6.698 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.698 6.698 prepare_preconditioner 11 7.9 0.000 0.000 6.561 6.578 make_preconditioner 11 8.9 0.000 0.000 6.561 6.578 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.903 6.263 sum_up_and_integrate 110 10.3 0.002 0.002 6.225 6.241 integrate_v_rspace 110 11.3 0.003 0.003 6.199 6.216 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.534 6.109 apply_single 110 13.6 0.000 0.000 5.534 6.109 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.697 5.707 calculate_rho_elec 110 8.6 0.059 0.059 5.696 5.707 qs_ot_get_p 110 10.4 0.001 0.001 5.226 5.381 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.248 4.472 make_m2s 4110 13.4 0.049 0.052 4.083 4.446 ot_diis_step 99 11.5 0.011 0.011 4.367 4.367 make_images 4110 14.4 0.399 0.521 3.967 4.331 multiply_cannon_sync_h2d 16440 15.4 3.263 4.093 3.263 4.093 calculate_first_density_matrix 1 7.0 0.000 0.000 3.679 3.680 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.634 3.638 pw_transfer 1331 11.6 0.065 0.072 3.575 3.586 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.468 3.482 grid_integrate_task_list 110 12.3 3.202 3.383 3.202 3.383 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.325 3.326 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.271 3.271 density_rs2pw 110 9.6 0.004 0.004 2.937 3.193 fft_wrap_pw1pw2_140 451 13.1 0.460 0.470 3.013 3.028 wfi_extrapolate 11 7.9 0.001 0.001 2.930 2.930 mp_sum_l 6594 12.7 2.069 2.800 2.069 2.800 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.730 2.782 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.747 2.757 cp_fm_diag_elpa_base 48 14.0 2.680 2.711 2.744 2.754 hybrid_alltoall_any 4261 16.3 0.109 0.382 2.055 2.740 make_images_data 4110 15.4 0.046 0.050 2.278 2.709 calculate_dm_sparse 110 9.5 0.001 0.001 2.534 2.567 cp_fm_cholesky_invert 11 10.9 2.560 2.566 2.560 2.566 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.396 2.458 fft3d_ps 1111 14.6 1.121 1.136 2.385 2.397 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.868 2.375 grid_collocate_task_list 110 9.6 2.219 2.348 2.219 2.348 mp_irecv_dv 48980 15.7 0.793 2.243 0.793 2.243 mp_alltoall_d11v 2046 13.8 1.728 2.109 1.728 2.109 dbcsr_complete_redistribute 325 12.2 0.400 0.612 1.648 2.097 potential_pw2rs 110 12.3 0.011 0.011 2.073 2.078 qs_energies_init_hamiltonians 11 5.9 0.004 0.010 2.054 2.065 acc_transpose_blocks 16440 15.4 0.080 0.082 1.837 1.969 cp_fm_upper_to_full 70 14.2 1.400 1.769 1.400 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.649 1.662 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.216 1.662 cp_fm_cholesky_decompose 22 10.9 1.532 1.574 1.532 1.574 transfer_rs2pw 451 10.6 0.005 0.006 1.251 1.540 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.504 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.477 1.489 mp_allgather_i34 2055 14.4 0.466 1.438 0.466 1.438 mp_waitany 17072 13.8 1.140 1.434 1.140 1.434 parallel_gemm_fm 81 9.0 0.000 0.000 1.357 1.375 parallel_gemm_fm_cosma 81 10.0 1.357 1.375 1.357 1.375 make_basis_sm 11 9.8 0.000 0.000 1.372 1.374 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.261 1.271 rs_gather_matrices 110 12.3 0.138 0.150 0.873 1.262 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.832000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.363636, yerr=9.422147 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 722.690048E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.031 65.830 65.830 qs_mol_dyn_low 1 2.0 0.003 0.003 65.227 65.236 qs_forces 11 3.9 0.007 0.011 65.160 65.161 qs_energies 11 4.9 0.001 0.002 61.772 61.781 scf_env_do_scf 11 5.9 0.000 0.001 53.206 53.209 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.595 41.595 velocity_verlet 10 3.0 0.001 0.002 36.998 37.000 dbcsr_multiply_generic 2055 12.4 0.117 0.120 30.483 30.702 qs_scf_new_mos 99 7.5 0.001 0.001 27.081 27.183 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.080 27.183 ot_scf_mini 99 9.5 0.002 0.003 25.397 25.499 multiply_cannon 2055 13.4 0.238 0.255 23.446 24.566 multiply_cannon_loop 2055 14.4 1.422 1.482 22.115 22.631 ot_mini 99 10.5 0.001 0.001 14.653 14.782 multiply_cannon_multrec 24660 15.4 4.091 6.751 12.998 14.348 rebuild_ks_matrix 110 8.3 0.000 0.000 11.947 12.049 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.947 12.048 init_scf_loop 11 6.9 0.000 0.000 11.573 11.574 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.553 10.644 qs_ot_get_derivative 99 11.5 0.001 0.001 10.484 10.591 prepare_preconditioner 11 7.9 0.000 0.000 9.805 9.818 make_preconditioner 11 8.9 0.000 0.000 9.805 9.818 dbcsr_mm_accdrv_process 52304 16.0 7.675 9.273 8.751 9.676 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.964 9.472 sum_up_and_integrate 110 10.3 0.001 0.002 6.163 6.176 integrate_v_rspace 110 11.3 0.003 0.003 6.137 6.150 mp_waitall_1 121746 16.5 4.159 5.964 4.159 5.964 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.787 5.796 calculate_rho_elec 110 8.6 0.078 0.081 5.786 5.795 init_scf_run 11 5.9 0.000 0.001 5.761 5.761 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.761 5.761 make_m2s 4110 13.4 0.059 0.061 5.456 5.755 qs_ot_get_p 110 10.4 0.001 0.002 5.613 5.753 make_images 4110 14.4 0.576 0.694 5.318 5.611 cp_fm_upper_to_full 70 14.2 3.424 4.977 3.424 4.977 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.041 4.142 apply_single 110 13.6 0.000 0.000 4.041 4.142 ot_diis_step 99 11.5 0.011 0.012 4.128 4.128 dbcsr_complete_redistribute 325 12.2 0.454 0.494 2.720 3.916 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.787 3.802 pw_transfer 1331 11.6 0.066 0.074 3.723 3.755 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.616 3.650 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.481 3.537 grid_integrate_task_list 110 12.3 3.301 3.436 3.301 3.436 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.232 3.408 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.307 3.367 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.227 3.227 fft_wrap_pw1pw2_140 451 13.1 0.531 0.544 3.130 3.165 make_images_data 4110 15.4 0.048 0.052 2.741 3.052 density_rs2pw 110 9.6 0.004 0.004 2.908 3.025 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.018 hybrid_alltoall_any 4261 16.3 0.123 0.457 2.308 3.005 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.832 2.992 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.373 2.967 wfi_extrapolate 11 7.9 0.001 0.001 2.961 2.961 mp_alltoall_i22 605 13.7 1.687 2.894 1.687 2.894 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.835 2.836 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.708 2.724 cp_fm_diag_elpa_base 48 14.0 2.561 2.621 2.705 2.721 calculate_first_density_matrix 1 7.0 0.000 0.000 2.707 2.709 acc_transpose_blocks 24660 15.4 0.114 0.118 2.431 2.588 multiply_cannon_sync_h2d 24660 15.4 2.414 2.574 2.414 2.574 cp_fm_cholesky_invert 11 10.9 2.557 2.565 2.557 2.565 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.433 2.468 fft3d_ps 1111 14.6 1.154 1.193 2.442 2.461 grid_collocate_task_list 110 9.6 2.264 2.386 2.264 2.386 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.317 2.322 potential_pw2rs 110 12.3 0.012 0.013 1.979 1.982 mp_alltoall_d11v 2046 13.8 1.737 1.841 1.737 1.841 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.786 1.827 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.712 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.632 1.643 cp_fm_cholesky_decompose 22 10.9 1.599 1.638 1.599 1.638 multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.837 1.613 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.542 1.560 acc_transpose_blocks_sync 73980 16.4 1.407 1.544 1.407 1.544 mp_irecv_dv 62702 16.1 0.734 1.532 0.734 1.532 mp_sum_l 6594 12.7 0.888 1.452 0.888 1.452 mp_allgather_i34 2055 14.4 0.414 1.381 0.414 1.381 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.256 1.363 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.830000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.545455, yerr=4.658592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 863.846400E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.066 0.086 58.062 58.063 qs_mol_dyn_low 1 2.0 0.003 0.003 57.244 57.255 qs_forces 11 3.9 0.003 0.004 57.175 57.176 qs_energies 11 4.9 0.003 0.012 53.478 53.482 scf_env_do_scf 11 5.9 0.000 0.001 44.217 44.218 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.393 36.394 velocity_verlet 10 3.0 0.002 0.003 31.532 31.535 dbcsr_multiply_generic 2055 12.4 0.106 0.107 23.831 23.958 qs_scf_new_mos 99 7.5 0.001 0.001 21.625 21.671 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.624 21.671 ot_scf_mini 99 9.5 0.002 0.002 20.364 20.387 multiply_cannon 2055 13.4 0.240 0.254 18.182 19.556 multiply_cannon_loop 2055 14.4 0.603 0.629 16.898 17.190 rebuild_ks_matrix 110 8.3 0.000 0.000 11.755 11.792 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.755 11.791 ot_mini 99 10.5 0.001 0.001 11.303 11.321 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.448 10.480 multiply_cannon_multrec 8220 15.4 3.193 4.336 7.587 8.528 init_scf_loop 11 6.9 0.000 0.000 7.774 7.775 qs_ot_get_derivative 99 11.5 0.001 0.001 7.622 7.646 mp_waitall_1 103326 16.6 5.962 7.566 5.962 7.566 sum_up_and_integrate 110 10.3 0.001 0.002 6.291 6.305 integrate_v_rspace 110 11.3 0.003 0.003 6.264 6.277 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.138 6.152 calculate_rho_elec 110 8.6 0.113 0.113 6.138 6.152 prepare_preconditioner 11 7.9 0.000 0.000 6.079 6.083 make_preconditioner 11 8.9 0.000 0.000 6.079 6.082 init_scf_run 11 5.9 0.000 0.001 6.004 6.005 scf_env_initial_rho_setup 11 6.9 0.041 0.049 6.004 6.004 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.661 5.733 dbcsr_mm_accdrv_process 17442 15.9 3.124 3.942 4.254 5.188 qs_ot_get_p 110 10.4 0.025 0.030 5.115 5.130 make_m2s 4110 13.4 0.037 0.039 4.276 4.557 make_images 4110 14.4 0.645 0.705 4.146 4.429 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 2.981 4.417 pw_transfer 1331 11.6 0.066 0.071 4.160 4.172 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.052 4.068 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.723 3.786 apply_single 110 13.6 0.000 0.000 3.723 3.786 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.667 3.672 ot_diis_step 99 11.5 0.012 0.012 3.658 3.659 grid_integrate_task_list 110 12.3 3.382 3.520 3.382 3.520 fft_wrap_pw1pw2_140 451 13.1 0.717 0.729 3.503 3.517 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.319 3.319 density_rs2pw 110 9.6 0.004 0.004 3.099 3.282 calculate_first_density_matrix 1 7.0 0.000 0.000 3.082 3.099 cp_fm_cholesky_invert 11 10.9 2.931 2.934 2.931 2.934 wfi_extrapolate 11 7.9 0.001 0.001 2.782 2.782 hybrid_alltoall_any 4261 16.3 0.200 0.855 2.306 2.762 cp_fm_diag_elpa 48 13.0 0.007 0.008 2.727 2.735 cp_fm_diag_elpa_base 48 14.0 2.664 2.689 2.718 2.725 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.708 2.710 qs_energies_init_hamiltonians 11 5.9 0.005 0.021 2.689 2.690 make_images_data 4110 15.4 0.040 0.046 2.289 2.656 fft3d_ps 1111 14.6 1.291 1.299 2.598 2.613 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.512 2.548 calculate_dm_sparse 110 9.5 0.001 0.001 2.486 2.529 grid_collocate_task_list 110 9.6 2.370 2.511 2.370 2.511 multiply_cannon_sync_h2d 8220 15.4 2.385 2.442 2.385 2.442 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.155 2.169 potential_pw2rs 110 12.3 0.015 0.015 2.075 2.078 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 1.996 mp_alltoall_d11v 2046 13.8 1.785 1.974 1.785 1.974 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.947 1.962 acc_transpose_blocks 8220 15.4 0.042 0.042 1.829 1.912 dbcsr_complete_redistribute 325 12.2 0.652 0.729 1.625 1.724 cp_fm_cholesky_decompose 22 10.9 1.703 1.718 1.703 1.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.639 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.512 1.628 mp_allgather_i34 2055 14.4 0.453 1.548 0.453 1.548 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.434 1.445 qs_create_task_list 11 7.9 0.001 0.001 1.211 1.305 generate_qs_task_list 11 8.9 0.374 0.443 1.210 1.304 transfer_rs2pw 451 10.6 0.005 0.005 1.140 1.299 parallel_gemm_fm 81 9.0 0.000 0.000 1.291 1.292 parallel_gemm_fm_cosma 81 10.0 1.291 1.292 1.291 1.292 make_basis_sm 11 9.8 0.000 0.000 1.284 1.286 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.236 1.277 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.834 1.253 mp_waitany 9240 13.8 1.053 1.210 1.053 1.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.063000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=810.909091, yerr=14.712113 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 1.402962E+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 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.265 0.308 90.304 90.305 qs_mol_dyn_low 1 2.0 0.003 0.004 89.191 89.202 qs_forces 11 3.9 0.003 0.003 88.558 88.559 qs_energies 11 4.9 0.015 0.023 84.409 84.410 scf_env_do_scf 11 5.9 0.000 0.001 73.972 73.972 velocity_verlet 10 3.0 0.002 0.002 57.144 57.221 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.490 45.491 dbcsr_multiply_generic 2055 12.4 0.120 0.125 29.935 30.075 init_scf_loop 11 6.9 0.000 0.000 28.413 28.415 qs_scf_new_mos 99 7.5 0.001 0.001 27.333 27.491 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.333 27.490 prepare_preconditioner 11 7.9 0.000 0.000 26.372 26.386 make_preconditioner 11 8.9 0.000 0.000 26.372 26.386 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.607 25.838 ot_scf_mini 99 9.5 0.002 0.002 25.540 25.693 multiply_cannon 2055 13.4 0.337 0.375 22.649 23.308 multiply_cannon_loop 2055 14.4 0.810 0.822 20.690 21.143 cp_fm_upper_to_full 70 14.2 12.750 18.224 12.750 18.224 ot_mini 99 10.5 0.001 0.001 14.405 14.556 rebuild_ks_matrix 110 8.3 0.000 0.001 14.146 14.315 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.145 14.314 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.842 13.001 dbcsr_complete_redistribute 325 12.2 1.085 1.118 7.474 10.652 multiply_cannon_multrec 8220 15.4 4.064 4.250 9.729 9.846 qs_ot_get_derivative 99 11.5 0.001 0.001 9.615 9.768 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.442 9.625 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.750 8.898 mp_waitall_1 84994 16.7 7.618 8.737 7.618 8.737 mp_alltoall_i22 605 13.7 5.386 8.599 5.386 8.599 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.533 7.569 calculate_rho_elec 110 8.6 0.222 0.223 7.532 7.569 sum_up_and_integrate 110 10.3 0.002 0.002 6.999 7.015 integrate_v_rspace 110 11.3 0.004 0.004 6.972 6.987 init_scf_run 11 5.9 0.000 0.001 6.053 6.053 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.053 6.053 make_m2s 4110 13.4 0.042 0.043 5.401 6.052 make_images 4110 14.4 0.878 0.935 5.213 5.863 pw_transfer 1331 11.6 0.074 0.075 5.812 5.824 qs_ot_get_p 110 10.4 0.002 0.004 5.699 5.797 dbcsr_mm_accdrv_process 11614 15.7 3.880 4.112 5.518 5.721 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.695 5.707 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.888 5.408 apply_single 110 13.6 0.000 0.000 4.888 5.408 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.930 5.348 cp_fm_cholesky_invert 11 10.9 5.337 5.342 5.337 5.342 fft_wrap_pw1pw2_140 451 13.1 1.365 1.371 4.998 5.010 ot_diis_step 99 11.5 0.015 0.016 4.772 4.772 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.068 4.074 density_rs2pw 110 9.6 0.004 0.004 3.964 4.016 grid_integrate_task_list 110 12.3 3.720 3.847 3.720 3.847 qs_energies_init_hamiltonians 11 5.9 0.023 0.026 3.745 3.745 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.095 3.633 hybrid_alltoall_any 4261 16.3 0.265 0.565 2.836 3.583 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.548 3.549 make_images_data 4110 15.4 0.045 0.047 2.853 3.516 fft3d_ps 1111 14.6 1.881 1.889 3.402 3.416 wfi_extrapolate 11 7.9 0.001 0.001 3.354 3.354 calculate_dm_sparse 110 9.5 0.001 0.001 3.160 3.181 multiply_cannon_sync_h2d 8220 15.4 3.151 3.166 3.151 3.166 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.005 3.010 cp_fm_diag_elpa 48 13.0 0.001 0.001 2.951 2.951 cp_fm_diag_elpa_base 48 14.0 2.415 2.607 2.948 2.948 grid_collocate_task_list 110 9.6 2.702 2.758 2.702 2.758 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.660 2.705 calculate_first_density_matrix 1 7.0 0.000 0.000 2.581 2.581 potential_pw2rs 110 12.3 0.021 0.021 2.441 2.449 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.362 2.395 qs_env_update_s_mstruct 11 6.9 0.011 0.034 2.217 2.294 mp_alltoall_d11v 2046 13.8 2.090 2.181 2.090 2.181 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.100 2.169 cp_fm_cholesky_decompose 22 10.9 1.993 2.011 1.993 2.011 qs_create_task_list 11 7.9 0.011 0.011 1.889 1.935 generate_qs_task_list 11 8.9 0.732 0.785 1.878 1.924 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.901 1.911 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.771 1.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.305000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1259.727273, yerr=50.954687 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 634.077184E+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 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 3272370. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.155 0.181 208.981 208.984 qs_mol_dyn_low 1 2.0 0.003 0.004 207.670 207.684 qs_forces 11 3.9 0.004 0.005 207.568 207.570 qs_energies 11 4.9 0.002 0.003 201.977 201.999 scf_env_do_scf 11 5.9 0.001 0.001 185.013 185.019 scf_env_do_scf_inner_loop 117 6.6 0.002 0.007 164.676 164.680 dbcsr_multiply_generic 2507 12.6 0.176 0.181 127.004 127.616 qs_scf_new_mos 117 7.6 0.001 0.001 125.262 125.515 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.261 125.514 velocity_verlet 10 3.0 0.001 0.001 123.662 123.665 ot_scf_mini 117 9.6 0.003 0.003 118.556 118.843 multiply_cannon 2507 13.6 0.236 0.246 102.482 104.308 multiply_cannon_loop 2507 14.6 2.380 2.445 100.322 102.205 ot_mini 117 10.6 0.001 0.001 66.916 67.199 multiply_cannon_multrec 60168 15.6 31.788 33.864 41.892 43.749 qs_ot_get_derivative 117 11.6 0.001 0.001 42.069 42.358 rebuild_ks_matrix 128 8.3 0.001 0.001 33.497 33.812 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.497 33.812 mp_waitall_1 267128 16.5 29.581 33.165 29.581 33.165 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.078 30.342 qs_ot_get_p 128 10.4 0.001 0.001 29.302 29.766 multiply_cannon_sync_h2d 60168 15.6 26.256 28.406 26.256 28.406 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.405 25.022 apply_single 128 13.6 0.001 0.001 24.404 25.021 ot_diis_step 117 11.6 0.008 0.008 24.606 24.607 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.643 22.709 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.462 20.648 init_scf_loop 11 6.9 0.000 0.001 20.263 20.264 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.798 19.799 multiply_cannon_metrocomm3 60168 15.6 0.114 0.119 16.636 19.106 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.854 16.887 cp_fm_diag_elpa_base 83 14.4 16.784 16.828 16.850 16.884 prepare_preconditioner 11 7.9 0.000 0.000 15.690 15.735 make_preconditioner 11 8.9 0.000 0.000 15.690 15.735 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.933 15.112 make_m2s 5014 13.6 0.105 0.114 13.902 14.376 make_images 5014 14.6 0.399 0.419 13.717 14.203 sum_up_and_integrate 128 10.3 0.002 0.004 13.946 13.965 integrate_v_rspace 128 11.3 0.003 0.004 13.888 13.908 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.151 13.326 calculate_rho_elec 128 8.7 0.045 0.064 13.150 13.325 init_scf_run 11 5.9 0.000 0.001 12.849 12.849 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.848 12.849 mp_sum_l 7950 12.9 9.370 10.767 9.370 10.767 dbcsr_mm_accdrv_process 124484 16.2 4.743 4.898 9.681 10.160 calculate_dm_sparse 128 9.5 0.001 0.001 8.988 9.098 wfi_extrapolate 11 7.9 0.001 0.001 8.984 8.984 cp_fm_cholesky_invert 11 10.9 8.934 8.942 8.934 8.942 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.149 8.324 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.216 8.282 multiply_cannon_metrocomm1 60168 15.6 0.091 0.096 6.462 8.177 pw_transfer 1547 11.6 0.073 0.092 7.657 7.847 make_images_data 5014 15.6 0.066 0.073 6.784 7.716 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.455 7.632 density_rs2pw 128 9.7 0.006 0.007 6.774 7.486 grid_integrate_task_list 128 12.3 7.065 7.425 7.065 7.425 hybrid_alltoall_any 5200 16.5 0.293 2.253 5.942 7.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.720 6.733 fft_wrap_pw1pw2_140 523 13.2 0.855 0.892 6.524 6.699 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.838 5.933 fft3d_ps 1291 14.7 2.197 2.858 5.464 5.803 mp_alltoall_d11v 2415 14.1 4.315 5.448 4.315 5.448 grid_collocate_task_list 128 9.7 4.847 5.185 4.847 5.185 cp_fm_cholesky_decompose 22 10.9 4.581 4.594 4.581 4.594 potential_pw2rs 128 12.3 0.009 0.010 4.453 4.473 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.984000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.363636, yerr=6.865894 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 846.032896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 6421673. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.095 0.229 191.650 191.664 qs_mol_dyn_low 1 2.0 0.010 0.027 189.721 189.782 qs_forces 11 3.9 0.028 0.053 189.594 189.605 qs_energies 11 4.9 0.007 0.035 182.783 182.820 scf_env_do_scf 11 5.9 0.001 0.001 164.874 164.883 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.176 132.179 velocity_verlet 10 3.0 0.005 0.011 118.665 118.666 dbcsr_multiply_generic 2507 12.6 0.186 0.192 96.874 98.110 qs_scf_new_mos 117 7.6 0.001 0.001 93.886 94.501 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.885 94.500 ot_scf_mini 117 9.6 0.004 0.005 89.091 89.780 multiply_cannon 2507 13.6 0.536 0.603 76.814 81.609 multiply_cannon_loop 2507 14.6 1.559 1.625 73.928 76.578 ot_mini 117 10.6 0.001 0.001 50.068 50.688 mp_waitall_1 214728 16.6 23.908 37.939 23.908 37.939 multiply_cannon_multrec 30084 15.6 21.060 25.278 31.676 36.352 rebuild_ks_matrix 128 8.3 0.001 0.001 32.109 32.822 qs_ks_build_kohn_sham_matrix 128 9.3 0.020 0.027 32.108 32.821 init_scf_loop 11 6.9 0.001 0.002 32.610 32.611 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.829 29.479 multiply_cannon_metrocomm3 30084 15.6 0.099 0.105 15.565 28.897 qs_ot_get_derivative 117 11.6 0.001 0.002 28.084 28.768 prepare_preconditioner 11 7.9 0.000 0.000 28.321 28.397 make_preconditioner 11 8.9 0.000 0.001 28.321 28.397 make_full_inverse_cholesky 11 9.9 0.000 0.001 27.009 27.565 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.062 23.299 apply_single 128 13.6 0.001 0.001 22.062 23.298 qs_ot_get_p 128 10.4 0.001 0.002 21.137 21.907 ot_diis_step 117 11.6 0.014 0.015 21.810 21.812 multiply_cannon_sync_h2d 30084 15.6 18.116 20.198 18.116 20.198 cp_fm_cholesky_invert 11 10.9 16.468 16.480 16.468 16.480 qs_ot_p2m_diag 83 11.4 0.189 0.217 16.291 16.327 make_m2s 5014 13.6 0.087 0.092 14.150 15.278 cp_dbcsr_syevd 83 12.4 0.006 0.007 15.088 15.089 make_images 5014 14.6 1.166 1.367 13.932 15.057 sum_up_and_integrate 128 10.3 0.002 0.005 13.952 13.993 integrate_v_rspace 128 11.3 0.003 0.003 13.891 13.934 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.290 13.320 calculate_rho_elec 128 8.7 0.087 0.104 13.290 13.319 init_scf_run 11 5.9 0.000 0.001 12.145 12.146 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.145 12.146 cp_fm_diag_elpa 83 13.4 0.001 0.001 11.931 11.963 cp_fm_diag_elpa_base 83 14.4 11.679 11.773 11.924 11.951 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.135 11.634 multiply_cannon_metrocomm4 27577 15.6 0.098 0.112 3.809 10.856 dbcsr_mm_accdrv_process 62242 16.2 5.497 6.214 10.060 10.650 mp_irecv_dv 69486 16.3 3.610 10.462 3.610 10.462 make_images_data 5014 15.6 0.066 0.076 8.339 9.761 hybrid_alltoall_any 5200 16.5 0.350 1.530 7.062 9.137 pw_transfer 1547 11.6 0.084 0.099 8.550 8.625 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.327 8.405 wfi_extrapolate 11 7.9 0.001 0.001 8.283 8.283 grid_integrate_task_list 128 12.3 7.187 7.507 7.187 7.507 fft_wrap_pw1pw2_140 523 13.2 0.932 0.953 7.386 7.473 density_rs2pw 128 9.7 0.006 0.006 7.000 7.423 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.294 7.057 cp_fm_cholesky_decompose 22 10.9 6.919 7.008 6.919 7.008 calculate_dm_sparse 128 9.5 0.001 0.001 6.450 6.610 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.220 6.231 mp_sum_l 7950 12.9 4.173 6.154 4.173 6.154 fft3d_ps 1291 14.7 2.826 3.006 5.887 5.951 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.379 5.450 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.204 5.373 grid_collocate_task_list 128 9.7 5.009 5.254 5.009 5.254 mp_alltoall_d11v 2415 14.1 4.131 4.588 4.131 4.588 potential_pw2rs 128 12.3 0.015 0.017 4.447 4.482 mp_allgather_i34 2507 14.6 1.370 4.438 1.370 4.438 qs_energies_init_hamiltonians 11 5.9 0.076 0.279 4.375 4.410 dbcsr_complete_redistribute 395 12.7 0.877 0.975 3.312 4.157 transfer_rs2pw 523 10.6 0.007 0.007 3.475 4.085 mp_sum_d 4467 12.1 2.635 4.031 2.635 4.031 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.664000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=805.272727, yerr=2.178027 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 949.178368E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531401248 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57952. MP_Allreduce 11127 998. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 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 0.135 0.315 176.406 176.409 qs_mol_dyn_low 1 2.0 0.003 0.004 174.773 174.804 qs_forces 11 3.9 0.004 0.004 174.670 174.672 qs_energies 11 4.9 0.005 0.023 168.145 168.158 scf_env_do_scf 11 5.9 0.001 0.001 151.559 151.564 scf_env_do_scf_inner_loop 117 6.6 0.003 0.020 116.701 116.702 velocity_verlet 10 3.0 0.009 0.013 111.692 111.695 dbcsr_multiply_generic 2507 12.6 0.182 0.186 82.071 83.232 qs_scf_new_mos 117 7.6 0.001 0.001 79.820 80.117 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.819 80.116 ot_scf_mini 117 9.6 0.003 0.004 75.575 75.939 multiply_cannon 2507 13.6 0.511 0.532 62.684 67.138 multiply_cannon_loop 2507 14.6 1.120 1.177 59.559 62.699 ot_mini 117 10.6 0.001 0.001 42.326 42.682 init_scf_loop 11 6.9 0.000 0.000 34.762 34.763 mp_waitall_1 170520 16.6 24.289 33.749 24.289 33.749 prepare_preconditioner 11 7.9 0.000 0.000 30.710 30.767 make_preconditioner 11 8.9 0.000 0.000 30.710 30.767 rebuild_ks_matrix 128 8.3 0.001 0.001 30.108 30.601 qs_ks_build_kohn_sham_matrix 128 9.3 0.021 0.060 30.107 30.600 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.262 29.727 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.129 27.573 multiply_cannon_multrec 20056 15.6 13.117 16.044 22.883 25.824 multiply_cannon_metrocomm3 20056 15.6 0.062 0.066 15.203 25.076 qs_ot_get_derivative 117 11.6 0.001 0.002 22.840 23.208 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.534 20.514 apply_single 128 13.6 0.001 0.001 19.534 20.514 ot_diis_step 117 11.6 0.018 0.018 19.374 19.374 qs_ot_get_p 128 10.4 0.028 0.043 18.667 19.148 make_m2s 5014 13.6 0.078 0.082 14.439 15.798 make_images 5014 14.6 1.151 1.239 14.203 15.557 multiply_cannon_sync_h2d 20056 15.6 13.690 15.143 13.690 15.143 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.358 14.365 cp_fm_cholesky_invert 11 10.9 14.171 14.179 14.171 14.179 sum_up_and_integrate 128 10.3 0.003 0.013 13.825 13.849 integrate_v_rspace 128 11.3 0.003 0.003 13.764 13.791 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.478 13.516 calculate_rho_elec 128 8.7 0.129 0.143 13.478 13.515 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.310 13.311 init_scf_run 11 5.9 0.000 0.001 11.259 11.259 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.258 11.259 make_images_data 5014 15.6 0.063 0.073 8.566 10.347 cp_fm_diag_elpa 83 13.4 0.001 0.001 10.170 10.189 cp_fm_diag_elpa_base 83 14.4 9.757 9.908 10.167 10.185 hybrid_alltoall_any 5200 16.5 0.448 2.031 7.385 9.876 dbcsr_mm_accdrv_process 41502 16.2 6.048 6.373 9.224 9.375 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.015 9.288 multiply_cannon_metrocomm4 17549 15.6 0.065 0.073 3.450 9.156 mp_irecv_dv 50230 16.2 3.321 8.899 3.321 8.899 pw_transfer 1547 11.6 0.084 0.103 8.735 8.833 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.512 8.617 grid_integrate_task_list 128 12.3 7.320 7.761 7.320 7.761 fft_wrap_pw1pw2_140 523 13.2 1.062 1.100 7.573 7.685 cp_fm_upper_to_full 105 14.8 5.815 7.419 5.815 7.419 wfi_extrapolate 11 7.9 0.001 0.001 7.418 7.418 cp_fm_cholesky_decompose 22 10.9 7.218 7.250 7.218 7.250 density_rs2pw 128 9.7 0.006 0.006 6.833 7.043 dbcsr_complete_redistribute 395 12.7 1.181 1.297 4.734 6.537 calculate_dm_sparse 128 9.5 0.001 0.001 6.269 6.378 fft3d_ps 1291 14.7 2.823 3.061 5.824 5.927 grid_collocate_task_list 128 9.7 5.167 5.619 5.167 5.619 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.533 5.542 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.601 5.402 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.625 5.224 mp_sum_l 7950 12.9 3.215 4.976 3.215 4.976 mp_allgather_i34 2507 14.6 1.619 4.754 1.619 4.754 mp_alltoall_d11v 2415 14.1 4.231 4.689 4.231 4.689 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.534 4.667 potential_pw2rs 128 12.3 0.020 0.021 4.283 4.295 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.430 4.182 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.995 3.996 mp_alltoall_i22 716 14.1 2.044 3.983 2.044 3.983 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.901 3.927 calculate_first_density_matrix 1 7.0 0.000 0.002 3.652 3.657 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.409000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=903.545455, yerr=7.761954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 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 1.158816E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379345520 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.104 188.924 188.926 qs_mol_dyn_low 1 2.0 0.003 0.005 187.992 188.017 qs_forces 11 3.9 0.019 0.023 187.875 187.881 qs_energies 11 4.9 0.004 0.006 180.808 180.827 scf_env_do_scf 11 5.9 0.001 0.001 162.710 162.724 velocity_verlet 10 3.0 0.001 0.002 123.876 123.879 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 116.164 116.165 dbcsr_multiply_generic 2507 12.6 0.190 0.194 80.273 80.961 qs_scf_new_mos 117 7.6 0.001 0.001 79.906 80.187 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.906 80.186 ot_scf_mini 117 9.6 0.003 0.003 75.313 75.639 multiply_cannon 2507 13.6 0.706 0.777 55.724 58.059 multiply_cannon_loop 2507 14.6 1.840 1.904 52.089 53.710 init_scf_loop 11 6.9 0.000 0.000 46.425 46.426 ot_mini 117 10.6 0.001 0.001 42.483 42.804 prepare_preconditioner 11 7.9 0.000 0.000 42.322 42.344 make_preconditioner 11 8.9 0.000 0.000 42.322 42.344 make_full_inverse_cholesky 11 9.9 0.010 0.023 35.820 41.034 multiply_cannon_multrec 30084 15.6 13.892 18.333 26.825 30.977 rebuild_ks_matrix 128 8.3 0.001 0.001 29.300 29.559 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 29.300 29.559 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.459 26.688 mp_waitall_1 147882 16.7 16.681 26.270 16.681 26.270 qs_ot_get_derivative 117 11.6 0.002 0.002 23.118 23.449 make_m2s 5014 13.6 0.091 0.097 20.246 20.869 make_images 5014 14.6 1.936 2.257 19.949 20.573 qs_ot_get_p 128 10.4 0.001 0.002 19.034 19.349 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.701 19.291 apply_single 128 13.6 0.001 0.001 18.701 19.291 ot_diis_step 117 11.6 0.018 0.019 19.233 19.234 cp_fm_upper_to_full 105 14.8 11.692 17.315 11.692 17.315 cp_fm_cholesky_invert 11 10.9 15.931 15.940 15.931 15.940 qs_ot_p2m_diag 83 11.4 0.343 0.389 14.921 14.972 multiply_cannon_metrocomm3 30084 15.6 0.049 0.052 6.011 14.445 sum_up_and_integrate 128 10.3 0.004 0.019 13.984 14.013 integrate_v_rspace 128 11.3 0.003 0.004 13.922 13.954 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.737 13.780 calculate_rho_elec 128 8.7 0.170 0.185 13.736 13.780 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.525 13.526 dbcsr_complete_redistribute 395 12.7 1.578 1.745 9.392 13.249 dbcsr_mm_accdrv_process 62264 16.2 8.392 8.886 12.502 12.997 copy_fm_to_dbcsr 209 11.7 0.001 0.002 8.030 11.890 init_scf_run 11 5.9 0.000 0.001 11.858 11.859 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.858 11.859 make_images_data 5014 15.6 0.065 0.071 10.735 11.853 multiply_cannon_sync_h2d 30084 15.6 10.600 11.343 10.600 11.343 hybrid_alltoall_any 5200 16.5 0.530 2.210 9.548 11.284 cp_fm_diag_elpa 83 13.4 0.018 0.045 10.341 10.359 cp_fm_diag_elpa_base 83 14.4 9.329 9.663 10.290 10.307 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.480 10.271 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.713 9.956 mp_alltoall_i22 716 14.1 5.775 9.708 5.775 9.708 pw_transfer 1547 11.6 0.086 0.102 9.216 9.278 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.989 9.061 fft_wrap_pw1pw2_140 523 13.2 1.247 1.289 8.008 8.090 grid_integrate_task_list 128 12.3 7.543 7.828 7.543 7.828 wfi_extrapolate 11 7.9 0.001 0.001 7.588 7.588 cp_fm_cholesky_decompose 22 10.9 7.498 7.571 7.498 7.571 density_rs2pw 128 9.7 0.006 0.006 6.833 7.273 multiply_cannon_metrocomm4 25070 15.6 0.079 0.087 2.667 7.016 mp_irecv_dv 76098 16.2 2.518 6.746 2.518 6.746 calculate_dm_sparse 128 9.5 0.001 0.001 6.297 6.377 fft3d_ps 1291 14.7 2.999 3.063 6.033 6.092 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.976 6.019 grid_collocate_task_list 128 9.7 5.287 5.598 5.287 5.598 mp_alltoall_d11v 2415 14.1 4.763 5.253 4.763 5.253 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.703 4.796 qs_energies_init_hamiltonians 11 5.9 0.083 0.128 4.683 4.698 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.427 4.510 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.230 4.312 potential_pw2rs 128 12.3 0.023 0.024 4.287 4.304 calculate_first_density_matrix 1 7.0 0.000 0.001 4.068 4.075 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.926000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.000000, yerr=20.837030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.530016E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.203 0.225 172.993 172.997 qs_mol_dyn_low 1 2.0 0.003 0.003 171.517 171.544 qs_forces 11 3.9 0.004 0.004 171.072 171.075 qs_energies 11 4.9 0.003 0.004 163.653 163.661 scf_env_do_scf 11 5.9 0.001 0.001 145.846 145.858 velocity_verlet 10 3.0 0.019 0.020 112.939 112.967 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 110.282 110.285 dbcsr_multiply_generic 2529 12.6 0.183 0.190 73.168 73.607 qs_scf_new_mos 118 7.6 0.001 0.001 72.754 72.911 qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.753 72.911 ot_scf_mini 118 9.6 0.003 0.004 68.304 68.473 multiply_cannon 2529 13.6 0.568 0.595 54.255 57.488 multiply_cannon_loop 2529 14.6 0.819 0.854 51.225 52.185 ot_mini 118 10.6 0.001 0.001 38.061 38.222 init_scf_loop 11 6.9 0.000 0.000 35.416 35.418 mp_waitall_1 126876 16.7 25.467 32.149 25.467 32.149 prepare_preconditioner 11 7.9 0.000 0.000 31.522 31.549 make_preconditioner 11 8.9 0.000 0.000 31.522 31.549 make_full_inverse_cholesky 11 9.9 0.015 0.027 29.458 29.713 rebuild_ks_matrix 129 8.3 0.001 0.001 29.526 29.654 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.525 29.654 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.956 27.071 multiply_cannon_multrec 10116 15.6 10.331 14.506 18.004 22.491 multiply_cannon_metrocomm3 10116 15.6 0.024 0.026 13.196 20.957 qs_ot_get_derivative 118 11.6 0.002 0.002 20.740 20.909 cp_fm_cholesky_invert 11 10.9 18.022 18.027 18.022 18.027 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.357 17.537 apply_single 129 13.6 0.001 0.001 17.356 17.537 qs_ot_get_p 129 10.4 0.018 0.018 17.340 17.480 ot_diis_step 118 11.6 0.020 0.020 17.247 17.248 make_m2s 5058 13.6 0.065 0.069 15.027 15.886 make_images 5058 14.6 2.172 2.610 14.717 15.580 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.392 14.417 calculate_rho_elec 129 8.7 0.255 0.266 14.391 14.416 sum_up_and_integrate 129 10.3 0.002 0.002 14.300 14.349 integrate_v_rspace 129 11.3 0.004 0.004 14.239 14.290 qs_ot_p2m_diag 84 11.4 0.502 0.508 13.544 13.557 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.359 12.359 multiply_cannon_sync_h2d 10116 15.6 10.757 11.604 10.757 11.604 init_scf_run 11 5.9 0.000 0.001 10.963 10.963 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.962 10.963 pw_transfer 1559 11.6 0.086 0.096 9.972 10.010 make_images_data 5058 15.6 0.055 0.064 8.705 9.982 hybrid_alltoall_any 5245 16.5 0.849 3.812 8.530 9.889 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.748 9.791 cp_fm_diag_elpa 84 13.4 0.001 0.001 9.449 9.461 cp_fm_diag_elpa_base 84 14.4 9.198 9.287 9.441 9.453 fft_wrap_pw1pw2_140 527 13.2 1.688 1.720 8.640 8.682 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.206 8.330 grid_integrate_task_list 129 12.3 7.819 8.140 7.819 8.140 dbcsr_mm_accdrv_process 20934 16.1 3.301 4.507 7.321 8.036 cp_fm_cholesky_decompose 22 10.9 7.875 7.992 7.875 7.992 multiply_cannon_metrocomm1 10116 15.6 0.031 0.031 4.351 7.535 wfi_extrapolate 11 7.9 0.001 0.001 7.408 7.408 density_rs2pw 129 9.7 0.005 0.006 7.039 7.398 calculate_dm_sparse 129 9.5 0.001 0.001 6.377 6.470 fft3d_ps 1301 14.7 3.176 3.285 6.166 6.208 grid_collocate_task_list 129 9.7 5.610 5.938 5.610 5.938 dbcsr_complete_redistribute 397 12.7 2.080 2.133 5.171 5.542 multiply_cannon_metrocomm4 7587 15.6 0.026 0.028 1.872 5.438 mp_irecv_dv 29102 15.9 1.831 5.355 1.831 5.355 qs_energies_init_hamiltonians 11 5.9 0.003 0.017 5.285 5.285 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.181 5.214 mp_alltoall_d11v 2429 14.1 4.657 5.041 4.657 5.041 mp_allgather_i34 2529 14.6 1.172 4.684 1.172 4.684 potential_pw2rs 129 12.3 0.026 0.026 4.399 4.406 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.084 4.141 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.577 3.893 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.645 3.730 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.666 3.701 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.323 3.613 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.445 3.559 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.478 3.492 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.997000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1444.363636, yerr=16.271965 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456868864 0.0% 0.0% 100.0% flops 32 x 32 x 32 1971389988864 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992007581696 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753954734080 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 11613074706432 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176888320 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176888320 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911117062144 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.241596E+12 0.0% 0.0% 100.0% flops max/rank 11.787141E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806515136 0.0% 0.0% 100.0% number of processed stacks 1981760 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.6 marketing flops 145.659521E+12 ------------------------------------------------------------------------------- # multiplications 2533 max memory usage/rank 3.203265E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101320 MPI messages size (bytes): total size 1.145104E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.301851E+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 45808 35567697920 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592330608 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4065 58253. MP_Allreduce 11240 1499. MP_Sync 86 MP_Alltoall 1724 36993608. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 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 0.122 0.207 294.225 294.238 qs_mol_dyn_low 1 2.0 0.003 0.004 293.090 293.120 qs_forces 11 3.9 0.004 0.005 292.994 292.998 qs_energies 11 4.9 0.080 0.081 284.043 284.051 scf_env_do_scf 11 5.9 0.001 0.001 260.360 260.366 velocity_verlet 10 3.0 0.006 0.007 211.718 211.726 scf_env_do_scf_inner_loop 118 6.6 0.005 0.023 136.394 136.396 init_scf_loop 11 6.9 0.000 0.000 123.698 123.702 prepare_preconditioner 11 7.9 0.000 0.000 118.808 118.837 make_preconditioner 11 8.9 0.000 0.000 118.808 118.837 make_full_inverse_cholesky 11 9.9 0.037 0.039 95.157 115.943 qs_scf_new_mos 118 7.6 0.001 0.001 91.032 91.124 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.031 91.123 ot_scf_mini 118 9.6 0.004 0.004 86.095 86.182 dbcsr_multiply_generic 2533 12.6 0.216 0.227 83.727 84.535 cp_fm_upper_to_full 104 14.8 52.747 75.336 52.747 75.336 multiply_cannon 2533 13.6 0.685 0.738 60.066 61.144 multiply_cannon_loop 2533 14.6 1.055 1.082 55.707 57.677 ot_mini 118 10.6 0.001 0.001 45.330 45.435 dbcsr_complete_redistribute 393 12.7 4.150 4.214 29.705 42.792 copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.231 39.302 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.608 36.557 rebuild_ks_matrix 129 8.3 0.001 0.001 35.201 35.338 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 35.200 35.338 mp_alltoall_i22 716 14.1 21.399 34.310 21.399 34.310 mp_waitall_1 104740 16.8 28.915 34.221 28.915 34.221 cp_fm_cholesky_invert 11 10.9 33.339 33.344 33.339 33.344 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.662 32.788 qs_ot_get_p 129 10.4 0.002 0.002 25.394 25.491 qs_ot_get_derivative 118 11.6 0.002 0.002 24.859 24.949 multiply_cannon_metrocomm3 10132 15.6 0.025 0.026 19.454 21.410 qs_ot_p2m_diag 82 11.4 0.869 0.875 21.227 21.256 make_m2s 5066 13.6 0.074 0.079 18.921 20.641 ot_diis_step 118 11.6 0.022 0.023 20.431 20.431 make_images 5066 14.6 3.075 3.269 18.434 20.157 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.618 19.933 apply_single 129 13.6 0.001 0.001 19.618 19.933 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.447 19.448 multiply_cannon_multrec 10132 15.6 10.357 12.208 18.173 18.256 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.474 17.496 calculate_rho_elec 129 8.7 0.482 0.483 17.474 17.496 sum_up_and_integrate 129 10.3 0.002 0.002 16.551 16.645 integrate_v_rspace 129 11.3 0.004 0.005 16.488 16.582 cp_fm_diag_elpa 82 13.4 0.001 0.002 16.316 16.316 cp_fm_diag_elpa_base 82 14.4 11.965 13.511 16.311 16.311 multiply_cannon_sync_h2d 10132 15.6 14.424 14.476 14.424 14.476 hybrid_alltoall_any 5251 16.5 1.321 3.064 11.010 13.551 pw_transfer 1559 11.6 0.096 0.097 13.244 13.251 make_images_data 5066 15.6 0.064 0.068 10.734 13.147 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 13.004 13.012 init_scf_run 11 5.9 0.000 0.001 12.995 12.996 scf_env_initial_rho_setup 11 6.9 0.031 0.055 12.995 12.996 fft_wrap_pw1pw2_140 527 13.2 3.240 3.298 11.577 11.583 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.626 9.690 dbcsr_mm_accdrv_process 20950 16.1 4.326 6.191 7.565 9.468 wfi_extrapolate 11 7.9 0.001 0.001 9.046 9.046 cp_fm_cholesky_decompose 22 10.9 8.851 8.873 8.851 8.873 grid_integrate_task_list 129 12.3 8.620 8.803 8.620 8.803 qs_energies_init_hamiltonians 11 5.9 0.056 0.103 8.447 8.449 density_rs2pw 129 9.7 0.005 0.005 8.400 8.445 fft3d_ps 1301 14.7 4.005 4.014 7.426 7.464 mp_alltoall_d11v 2417 14.1 6.918 7.051 6.918 7.051 calculate_dm_sparse 129 9.5 0.001 0.001 6.790 6.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.697 6.740 grid_collocate_task_list 129 9.7 6.470 6.542 6.470 6.542 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.142 6.227 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.238000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2875.363636, yerr=159.526158 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 1.260782E+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 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 41826073. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.086 0.176 85.821 85.841 qs_energies 1 2.0 0.000 0.000 84.855 84.866 ls_scf 1 3.0 0.000 0.000 83.963 83.975 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.891 73.042 multiply_cannon 111 7.7 0.018 0.021 55.956 57.143 multiply_cannon_loop 111 8.7 0.227 0.240 52.516 53.905 ls_scf_main 1 4.0 0.000 0.000 52.260 52.261 density_matrix_trs4 2 5.0 0.002 0.003 46.728 46.840 ls_scf_init_scf 1 4.0 0.000 0.001 28.654 28.655 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.502 27.542 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.418 25.440 mp_waitall_1 11031 10.9 22.465 25.339 22.465 25.339 multiply_cannon_multrec 2664 9.7 8.117 8.916 15.576 17.330 multiply_cannon_sync_h2d 2664 9.7 13.495 15.239 13.495 15.239 make_m2s 222 7.7 0.009 0.011 12.986 13.590 make_images 222 8.7 0.099 0.108 12.963 13.570 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.815 12.687 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.420 8.348 make_images_data 222 9.7 0.004 0.005 7.568 8.068 dbcsr_mm_accdrv_process 4760 10.4 0.588 0.684 7.078 8.038 hybrid_alltoall_any 227 10.6 0.216 1.847 6.481 7.749 dbcsr_mm_accdrv_process_sort 4760 11.4 6.290 7.168 6.290 7.168 calculate_norms 4752 9.8 5.483 6.091 5.483 6.091 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.052 5.152 mp_sum_l 887 5.1 3.425 4.659 3.425 4.659 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.629 3.522 make_images_sizes 222 9.7 0.000 0.000 0.659 3.409 mp_alltoall_i44 222 10.7 0.659 3.409 0.659 3.409 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.072 3.406 mp_irecv_dv 6231 10.9 2.056 3.377 2.056 3.377 arnoldi_extremal 4 6.8 0.000 0.000 3.175 3.208 arnoldi_normal_ev 4 7.8 0.001 0.003 3.175 3.208 build_subspace 16 8.4 0.009 0.012 3.082 3.083 ls_scf_post 1 4.0 0.000 0.000 3.049 3.060 ls_scf_store_result 1 5.0 0.000 0.000 2.851 2.903 dbcsr_special_finalize 555 9.7 0.005 0.006 2.399 2.839 dbcsr_merge_single_wm 555 10.7 0.462 0.605 2.390 2.830 make_images_pack 222 9.7 2.212 2.624 2.214 2.626 dbcsr_sort_data 658 11.4 2.186 2.575 2.186 2.575 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.306 2.551 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.463 2.070 2.465 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.283 2.373 buffer_matrices_ensure_size 222 8.7 1.746 2.095 1.746 2.095 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.806 1.807 rebuild_ks_matrix 3 7.3 0.000 0.000 1.797 1.798 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.797 1.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.841000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 2.192847E+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 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.068 89.988 89.989 qs_energies 1 2.0 0.000 0.000 89.205 89.211 ls_scf 1 3.0 0.000 0.000 87.792 87.798 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.904 74.223 multiply_cannon 111 7.7 0.028 0.042 52.629 56.861 ls_scf_main 1 4.0 0.000 0.000 54.255 54.260 multiply_cannon_loop 111 8.7 0.135 0.146 49.791 52.604 density_matrix_trs4 2 5.0 0.002 0.003 48.589 48.795 ls_scf_init_scf 1 4.0 0.000 0.001 29.864 29.865 mp_waitall_1 9105 10.9 20.654 29.301 20.654 29.301 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.689 28.762 multiply_cannon_multrec 1332 9.7 13.161 16.517 22.525 26.915 matrix_sqrt_Newton_Schulz 2 6.5 0.032 0.046 26.290 26.304 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.455 20.566 make_m2s 222 7.7 0.006 0.007 15.014 15.602 make_images 222 8.7 1.378 1.698 14.983 15.573 dbcsr_mm_accdrv_process 4041 10.4 0.319 0.506 8.966 10.500 dbcsr_mm_accdrv_process_sort 4041 11.4 8.485 9.985 8.485 9.985 make_images_data 222 9.7 0.004 0.005 8.700 9.548 hybrid_alltoall_any 227 10.6 0.540 2.548 8.069 9.485 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.204 7.830 mp_irecv_dv 3311 11.0 3.183 7.774 3.183 7.774 mp_sum_l 887 5.1 4.783 7.613 4.783 7.613 calculate_norms 2376 9.8 6.066 6.800 6.066 6.800 multiply_cannon_sync_h2d 1332 9.7 4.904 6.515 4.904 6.515 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.602 6.075 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.901 5.060 arnoldi_extremal 4 6.8 0.000 0.000 4.655 4.697 arnoldi_normal_ev 4 7.8 0.010 0.042 4.655 4.697 build_subspace 16 8.4 0.014 0.021 4.360 4.363 ls_scf_post 1 4.0 0.000 0.000 3.673 3.680 ls_scf_store_result 1 5.0 0.000 0.000 3.371 3.482 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.135 3.363 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.230 2.750 3.232 mp_allgather_i34 111 8.7 0.818 3.047 0.818 3.047 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.147 2.776 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.586 2.679 dbcsr_data_new 4174 10.1 2.115 2.404 2.115 2.404 make_images_pack 222 9.7 1.823 2.123 1.826 2.126 dbcsr_sort_data 436 11.2 1.819 2.074 1.819 2.074 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.855 1.857 rebuild_ks_matrix 3 7.3 0.000 0.000 1.843 1.845 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.843 1.845 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.989000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1780.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 2.798486E+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 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.051 91.996 91.997 qs_energies 1 2.0 0.000 0.000 91.299 91.303 ls_scf 1 3.0 0.000 0.000 89.884 89.890 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.596 74.912 ls_scf_main 1 4.0 0.000 0.000 56.011 56.015 multiply_cannon 111 7.7 0.072 0.161 51.728 55.225 multiply_cannon_loop 111 8.7 0.116 0.130 48.894 53.294 density_matrix_trs4 2 5.0 0.002 0.003 50.073 50.322 mp_waitall_1 7281 11.0 22.893 33.665 22.893 33.665 ls_scf_init_scf 1 4.0 0.012 0.027 30.200 30.203 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.987 29.088 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.005 26.575 26.593 multiply_cannon_multrec 888 9.7 12.619 15.765 21.276 25.064 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.639 23.401 make_m2s 222 7.7 0.006 0.007 16.003 16.812 make_images 222 8.7 1.593 1.856 15.965 16.772 make_images_data 222 9.7 0.004 0.005 9.272 10.282 hybrid_alltoall_any 227 10.6 0.642 2.941 8.893 9.975 dbcsr_mm_accdrv_process 3754 10.4 0.297 0.488 8.187 9.406 dbcsr_mm_accdrv_process_sort 3754 11.4 7.754 8.918 7.754 8.918 mp_sum_l 887 5.1 5.160 8.627 5.160 8.627 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.478 7.155 multiply_cannon_sync_h2d 888 9.7 6.044 7.145 6.044 7.145 mp_irecv_dv 2335 11.1 2.462 7.092 2.462 7.092 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.628 6.908 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.967 6.698 arnoldi_extremal 4 6.8 0.000 0.000 5.087 5.106 arnoldi_normal_ev 4 7.8 0.002 0.007 5.087 5.106 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.843 5.080 build_subspace 16 8.4 0.014 0.020 4.782 4.788 calculate_norms 1584 9.8 4.373 4.781 4.373 4.781 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.437 3.770 mp_allgather_i34 111 8.7 0.891 3.692 0.891 3.692 ls_scf_post 1 4.0 0.000 0.000 3.674 3.678 dbcsr_matrix_vector_mult_local 304 10.0 3.027 3.612 3.029 3.614 ls_scf_store_result 1 5.0 0.000 0.000 3.440 3.497 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.868 2.989 dbcsr_data_new 4116 9.9 2.110 2.445 2.110 2.445 dbcsr_sort_data 325 11.1 1.879 2.162 1.879 2.162 make_images_pack 222 9.7 1.668 1.922 1.670 1.925 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.887 1.889 rebuild_ks_matrix 3 7.3 0.000 0.000 1.869 1.871 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.869 1.871 make_images_sizes 222 9.7 0.000 0.000 0.841 1.867 mp_alltoall_i44 222 10.7 0.841 1.867 0.841 1.867 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.863 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.997000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2210.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 3.355832E+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 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.067 0.099 97.912 97.915 qs_energies 1 2.0 0.001 0.004 96.886 96.920 ls_scf 1 3.0 0.004 0.017 95.133 95.159 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.656 78.929 ls_scf_main 1 4.0 0.014 0.067 58.914 58.920 multiply_cannon 111 7.7 0.043 0.104 51.738 56.334 density_matrix_trs4 2 5.0 0.007 0.033 52.782 52.914 multiply_cannon_loop 111 8.7 0.153 0.165 46.628 49.259 ls_scf_init_scf 1 4.0 0.007 0.020 32.938 32.953 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.600 31.682 mp_waitall_1 6369 11.0 22.731 29.108 22.731 29.108 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.045 29.057 multiply_cannon_multrec 1332 9.7 14.098 17.382 22.102 25.016 make_m2s 222 7.7 0.007 0.007 21.225 22.691 make_images 222 8.7 3.164 3.638 21.175 22.643 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.237 16.858 make_images_data 222 9.7 0.004 0.004 11.860 13.517 hybrid_alltoall_any 227 10.6 0.796 3.763 11.141 13.016 dbcsr_mm_accdrv_process 3641 10.4 0.291 0.523 7.643 9.153 dbcsr_mm_accdrv_process_sort 3641 11.4 7.194 8.661 7.194 8.661 mp_sum_l 887 5.1 4.187 7.529 4.187 7.529 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.105 6.155 multiply_cannon_sync_h2d 1332 9.7 5.414 6.143 5.414 6.143 mp_irecv_dv 3229 10.9 2.079 6.057 2.079 6.057 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.168 5.974 arnoldi_extremal 4 6.8 0.000 0.000 5.291 5.303 arnoldi_normal_ev 4 7.8 0.001 0.004 5.291 5.303 build_subspace 16 8.4 0.014 0.021 4.960 4.969 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.604 4.799 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.459 4.705 mp_allgather_i34 111 8.7 2.215 4.595 2.215 4.595 calculate_norms 2376 9.8 4.186 4.500 4.186 4.500 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.607 3.921 dbcsr_matrix_vector_mult_local 304 10.0 3.201 3.697 3.203 3.699 dbcsr_sort_data 658 11.4 3.031 3.367 3.031 3.367 ls_scf_post 1 4.0 0.009 0.035 3.278 3.293 dbcsr_special_finalize 555 9.7 0.006 0.007 2.793 3.185 dbcsr_merge_single_wm 555 10.7 0.536 0.655 2.785 3.177 ls_scf_store_result 1 5.0 0.000 0.000 2.999 3.062 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.008 3.055 dbcsr_data_release 10477 10.7 1.570 2.397 1.570 2.397 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.024 2.040 rebuild_ks_matrix 3 7.3 0.000 0.000 2.001 2.016 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.040 2.001 2.016 dbcsr_finalize 304 7.8 0.049 0.061 1.783 1.975 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.915000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2725.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 4.764463E+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 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.083 92.942 92.942 qs_energies 1 2.0 0.000 0.000 91.964 91.974 ls_scf 1 3.0 0.000 0.000 89.974 89.985 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.357 71.568 ls_scf_main 1 4.0 0.000 0.000 57.000 57.001 multiply_cannon 111 7.7 0.102 0.208 52.918 55.936 multiply_cannon_loop 111 8.7 0.088 0.093 50.267 51.997 density_matrix_trs4 2 5.0 0.002 0.003 50.067 50.136 ls_scf_init_scf 1 4.0 0.000 0.001 29.538 29.538 mp_waitall_1 5436 11.0 24.896 28.489 24.896 28.489 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.283 28.312 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.009 26.148 26.164 multiply_cannon_multrec 444 9.7 13.631 16.269 20.797 22.329 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.272 15.885 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.975 14.719 make_m2s 222 7.7 0.005 0.005 13.707 14.694 make_images 222 8.7 2.039 2.482 13.640 14.625 hybrid_alltoall_any 227 10.6 0.802 3.818 8.274 9.956 make_images_data 222 9.7 0.003 0.004 8.464 9.789 multiply_cannon_sync_h2d 444 9.7 6.729 8.072 6.729 8.072 dbcsr_mm_accdrv_process 3003 10.4 0.351 0.408 6.863 7.995 dbcsr_mm_accdrv_process_sort 3003 11.4 6.501 7.592 6.501 7.592 arnoldi_extremal 4 6.8 0.000 0.000 5.997 6.017 arnoldi_normal_ev 4 7.8 0.005 0.013 5.997 6.017 build_subspace 16 8.4 0.015 0.019 5.588 5.598 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.430 4.647 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.221 4.429 mp_sum_l 887 5.1 2.746 4.216 2.746 4.216 dbcsr_matrix_vector_mult_local 304 10.0 3.715 4.202 3.717 4.204 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.549 3.867 mp_allgather_i34 111 8.7 1.205 3.846 1.205 3.846 mp_irecv_dv 1241 11.2 1.536 3.822 1.536 3.822 calculate_norms 792 9.8 3.609 3.708 3.609 3.708 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.512 3.554 ls_scf_post 1 4.0 0.000 0.000 3.437 3.447 make_images_sizes 222 9.7 0.000 0.000 0.853 3.323 mp_alltoall_i44 222 10.7 0.853 3.323 0.853 3.323 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.913 3.274 ls_scf_store_result 1 5.0 0.000 0.000 3.217 3.250 dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.325 dbcsr_data_new 4608 9.7 1.778 2.290 1.778 2.290 dbcsr_merge_all 275 8.9 0.479 0.520 2.054 2.163 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.038 2.038 rebuild_ks_matrix 3 7.3 0.000 0.000 2.005 2.006 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.005 2.006 qs_energies_init_hamiltonians 1 3.0 0.015 0.024 1.973 1.973 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.942000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3735.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_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 8.928051E+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 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.073 0.112 105.451 105.452 qs_energies 1 2.0 0.000 0.000 103.748 103.752 ls_scf 1 3.0 0.000 0.000 100.758 100.762 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.221 74.372 ls_scf_main 1 4.0 0.000 0.000 63.347 63.347 density_matrix_trs4 2 5.0 0.002 0.003 54.282 54.346 multiply_cannon 111 7.7 0.190 0.272 48.348 50.281 multiply_cannon_loop 111 8.7 0.098 0.100 45.310 45.917 ls_scf_init_scf 1 4.0 0.000 0.001 33.636 33.637 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.072 32.097 matrix_sqrt_Newton_Schulz 2 6.5 0.011 0.026 29.333 29.344 mp_waitall_1 4527 11.1 21.324 25.129 21.324 25.129 make_m2s 222 7.7 0.005 0.005 22.266 23.357 make_images 222 8.7 3.580 3.880 22.158 23.247 multiply_cannon_multrec 444 9.7 17.822 18.484 22.526 23.176 hybrid_alltoall_any 227 10.6 1.652 3.620 12.488 15.231 make_images_data 222 9.7 0.003 0.004 12.662 14.799 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.074 10.336 multiply_cannon_sync_h2d 444 9.7 8.790 8.846 8.790 8.846 arnoldi_extremal 4 6.8 0.000 0.000 7.452 7.476 arnoldi_normal_ev 4 7.8 0.003 0.009 7.452 7.476 build_subspace 16 8.4 0.026 0.036 6.886 6.896 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.516 5.671 dbcsr_matrix_vector_mult_local 304 10.0 5.087 5.400 5.089 5.402 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.178 5.270 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.876 5.113 dbcsr_mm_accdrv_process 1814 10.4 0.265 0.361 4.516 4.658 dbcsr_mm_accdrv_process_sort 1814 11.4 4.183 4.332 4.183 4.332 ls_scf_post 1 4.0 0.000 0.000 3.775 3.779 make_images_sizes 222 9.7 0.000 0.000 1.460 3.558 mp_alltoall_i44 222 10.7 1.460 3.558 1.460 3.558 ls_scf_store_result 1 5.0 0.000 0.000 3.488 3.523 mp_allgather_i34 111 8.7 1.113 3.465 1.113 3.465 calculate_norms 792 9.8 3.230 3.273 3.230 3.273 dbcsr_finalize 304 7.8 0.082 0.089 3.085 3.129 qs_energies_init_hamiltonians 1 3.0 0.022 0.024 2.960 2.960 dbcsr_merge_all 275 8.9 0.885 0.911 2.851 2.891 dbcsr_complete_redistribute 5 7.6 1.435 1.480 2.743 2.857 matrix_ls_to_qs 2 6.0 0.000 0.000 2.390 2.514 dbcsr_sort_data 325 11.1 2.436 2.493 2.436 2.493 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.467 2.468 rebuild_ks_matrix 3 7.3 0.000 0.000 2.398 2.400 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.398 2.400 dbcsr_new_transposed 4 7.5 0.257 0.281 2.293 2.302 dbcsr_data_new 6591 9.6 1.835 2.270 1.835 2.270 dbcsr_frobenius_norm 74 6.6 2.057 2.129 2.191 2.222 dbcsr_add_d 103 6.2 0.000 0.000 2.145 2.219 dbcsr_add_anytype 103 7.2 0.859 0.890 2.145 2.219 dbcsr_data_release 12724 10.6 1.996 2.211 1.996 2.211 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.452000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6979.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/79e602843f15038f8d93f7968970cbf2d2108074_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.502208E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4802755. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.116 241.386 241.397 qs_mol_dyn_low 1 2.0 0.004 0.033 239.919 239.991 qs_forces 5 3.8 0.004 0.016 239.738 239.741 qs_energies 5 4.8 0.007 0.077 236.576 236.617 scf_env_do_scf 5 5.8 0.001 0.018 220.679 220.684 scf_env_do_scf_inner_loop 105 6.6 0.004 0.025 192.674 192.688 qs_scf_new_mos 105 7.6 0.000 0.001 150.499 150.694 qs_scf_loop_do_ot 105 8.6 0.001 0.009 150.499 150.693 ot_scf_mini 105 9.6 0.004 0.020 140.588 140.702 dbcsr_multiply_generic 1445 12.2 0.127 0.134 134.639 135.052 multiply_cannon 1445 13.2 0.274 0.288 115.097 117.131 multiply_cannon_loop 1445 14.2 2.816 2.981 113.209 114.380 velocity_verlet 4 3.0 0.004 0.021 108.865 108.868 ot_mini 105 10.6 0.001 0.001 61.102 61.241 qs_ot_get_p 112 10.4 0.001 0.002 49.557 49.857 multiply_cannon_multrec 69360 15.2 29.635 34.553 39.627 44.499 mp_waitall_1 488190 16.1 35.922 44.067 35.922 44.067 qs_ot_get_derivative 55 11.6 0.001 0.016 39.289 39.445 qs_ot_p2m_diag 40 11.0 0.020 0.031 38.214 38.295 cp_dbcsr_syevd 40 12.0 0.002 0.004 34.961 34.962 multiply_cannon_metrocomm3 69360 15.2 0.196 0.206 26.053 34.205 multiply_cannon_sync_h2d 69360 15.2 29.058 33.274 29.058 33.274 rebuild_ks_matrix 110 8.4 0.000 0.000 30.171 30.356 qs_ks_build_kohn_sham_matrix 110 9.4 0.020 0.097 30.170 30.356 cp_fm_syevd 40 13.0 0.001 0.003 29.600 29.752 init_scf_loop 7 6.6 0.006 0.099 27.955 27.959 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.699 27.865 cp_fm_redistribute_end 40 14.0 12.366 24.669 12.373 24.672 cp_fm_syevd_base 40 14.0 12.287 24.588 12.287 24.588 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.125 23.386 apply_single 62 13.6 0.000 0.000 23.125 23.386 prepare_preconditioner 7 7.6 0.000 0.000 22.658 22.694 make_preconditioner 7 8.6 0.002 0.035 22.658 22.694 ot_new_cg_direction 55 11.6 0.001 0.001 21.116 21.117 qs_rho_update_rho_low 110 7.6 0.000 0.001 18.137 18.508 calculate_rho_elec 110 8.6 0.030 0.032 18.136 18.508 make_full_inverse_cholesky 7 9.6 0.000 0.001 15.293 15.364 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.677 14.806 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.231 14.334 mp_sum_l 4764 12.2 12.282 13.231 12.282 13.231 init_scf_run 5 5.8 0.000 0.001 13.159 13.162 scf_env_initial_rho_setup 5 6.8 0.041 0.060 13.159 13.161 pw_transfer 1645 12.4 0.079 0.100 12.460 12.737 density_rs2pw 110 9.6 0.005 0.006 12.249 12.715 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 12.322 12.605 calculate_dm_sparse 110 9.5 0.000 0.001 11.476 11.646 fft_wrap_pw1pw2_240 915 15.0 0.818 0.918 10.872 11.101 qs_vxc_create 110 10.4 0.003 0.025 10.817 10.866 dbcsr_mm_accdrv_process 154766 15.8 6.231 6.425 9.861 10.767 cp_fm_cholesky_invert 7 10.6 10.629 10.637 10.629 10.637 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.561 10.629 check_diag 80 13.5 8.595 8.887 9.814 9.964 fft3d_pb 915 16.0 2.389 2.685 9.094 9.364 transfer_rs2pw 445 10.6 0.007 0.008 8.807 9.259 sum_up_and_integrate 60 10.3 0.003 0.028 9.206 9.243 integrate_v_rspace 60 11.3 0.002 0.038 9.187 9.226 acc_transpose_blocks 69360 15.2 0.367 0.383 7.826 8.313 calculate_first_density_matrix 1 7.0 0.001 0.014 8.202 8.253 cp_dbcsr_sm_fm_multiply 15 9.3 0.002 0.021 8.116 8.134 xc_rho_set_and_dset_create 110 12.4 0.076 0.143 7.555 7.812 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.466 7.523 make_m2s 2890 13.2 0.077 0.086 6.886 7.483 multiply_cannon_metrocomm1 69360 15.2 0.093 0.100 4.734 7.453 make_images 2890 14.2 0.238 0.258 6.779 7.376 xc_vxc_pw_create 60 11.3 0.039 0.059 7.265 7.313 make_full_single_inverse 7 9.6 0.001 0.019 7.041 7.078 xc_pw_derive 510 13.4 0.005 0.007 6.536 6.625 mp_alltoall_z22v 2340 17.7 6.159 6.439 6.159 6.439 acc_transpose_blocks_kernels 69360 16.2 0.844 0.887 5.075 5.467 potential_pw2rs 60 12.3 0.002 0.003 5.345 5.384 mp_waitany 7680 13.5 4.624 5.299 4.624 5.299 multiply_cannon_metrocomm4 67915 15.2 0.183 0.200 2.017 4.910 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=241.397000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.200000, yerr=3.429286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 79e602843f15038f8d93f7968970cbf2d2108074 Summary: empty Status: OK