=== This is the CP2K Performance-Test === Updating 45056593e..454c28448 Fast-forward tools/toolchain/scripts/stage3/install_fftw.sh | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 454c28448ad2f11fb8d3fa0aeb0a8fa209172190 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2021.11.002, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 5.2.3, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.09.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2021.11.002 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 5.2.3 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := b4336484fb65b0e73211a8f920ae4361c7c353fd USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/01 job id: 41821651 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/02 job id: 41821652 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/03 job id: 41821653 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/04 job id: 41821654 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/05 job id: 41821655 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/06 job id: 41821656 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/07 job id: 41821657 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/08 job id: 41821658 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/09 job id: 41821659 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/10 job id: 41821660 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/11 job id: 41821661 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/12 job id: 41821662 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/13 job id: 41821663 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/14 job id: 41821664 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/15 job id: 41821665 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/16 job id: 41821666 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/17 job id: 41821667 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/18 job id: 41821668 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/19 job id: 41821669 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/20 job id: 41821670 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/21 job id: 41821671 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/22 job id: 41821673 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/23 job id: 41821674 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/24 job id: 41821675 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/25 job id: 41821676 --- 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/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/26 job id: 41821677 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.036 134.207 134.207 farming_run 1 2.0 133.612 133.613 134.176 134.179 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.458545E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 489 2263609. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.030 115.617 115.617 qs_energies 1 2.0 0.000 0.000 115.393 115.395 mp2_main 1 3.0 0.000 0.000 113.438 113.440 mp2_gpw_main 1 4.0 0.020 0.026 112.517 112.519 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 93.894 94.024 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.332 55.463 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.170 41.627 46.616 get_2c_integrals 1 6.0 0.000 0.000 37.717 38.390 integrate_v_rspace 273 8.0 0.434 0.449 25.044 29.714 pw_transfer 6555 10.6 0.378 0.388 27.335 27.792 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.987 26.325 grid_integrate_task_list 273 9.0 20.871 25.988 20.871 25.988 fft_wrap_pw1pw2_100 2178 12.4 1.200 1.438 23.546 23.887 compute_2c_integrals 1 7.0 0.005 0.006 19.676 19.677 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.912 19.398 mp2_eri_2c_integrate_gpw 1 9.0 2.384 2.435 18.910 19.395 cp_fm_cholesky_decompose 12 8.2 18.046 18.714 18.046 18.714 rpa_ri_compute_en 1 5.0 0.000 0.000 18.513 18.681 cholesky_decomp 1 7.0 0.000 0.000 16.882 17.537 fft3d_s 5443 13.4 16.097 16.246 16.118 16.267 ao_to_mo_and_store_B_mult_1 272 7.0 10.862 15.592 10.862 15.592 calculate_wavefunction 272 8.0 5.400 5.490 12.510 13.124 rpa_num_int 1 6.0 0.000 0.000 10.643 10.643 rpa_num_int_RPA_matrix_operati 8 7.0 0.027 0.027 10.604 10.615 calc_mat_Q 8 8.0 0.000 0.000 9.367 9.454 contract_S_to_Q 8 9.0 0.000 0.000 8.788 8.877 calc_potential_gpw 544 9.5 0.005 0.005 8.279 8.709 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.248 8.572 parallel_gemm_fm 14 9.1 0.000 0.000 8.365 8.453 parallel_gemm_fm_cosma 14 10.1 8.365 8.453 8.365 8.453 potential_pw2rs 545 10.0 0.107 0.109 7.673 8.329 collocate_single_gaussian 272 10.0 0.040 0.043 7.459 7.724 create_integ_mat 1 6.0 0.023 0.027 7.644 7.644 array2fm 1 7.0 0.000 0.000 6.660 7.081 pw_scatter_s 2720 13.7 4.448 4.606 4.448 4.606 pw_gather_s 2722 13.2 3.870 4.229 3.870 4.229 array2fm_buffer_send 1 8.0 2.907 3.159 2.907 3.159 pw_poisson_solve 545 10.5 1.130 1.175 2.183 2.439 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.518940, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.039 397.801 397.803 farming_run 1 2.0 396.970 396.978 397.757 397.760 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223586E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1825 23678. MP_Sync 38 MP_Alltoall 77 16747241. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.044 210.106 210.106 qs_energies 1 2.0 0.000 0.000 209.859 209.867 scf_env_do_scf 1 3.0 0.000 0.000 106.022 106.022 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.125 105.136 rebuild_ks_matrix 4 6.0 0.000 0.000 105.124 105.134 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.068 105.124 105.134 hfx_ks_matrix 4 8.0 0.001 0.001 104.740 104.743 integrate_four_center 4 9.0 0.145 0.449 104.739 104.742 mp2_main 1 3.0 0.000 0.000 103.551 103.559 mp2_gpw_main 1 4.0 0.033 0.054 102.658 102.666 integrate_four_center_main 4 10.0 0.103 0.486 96.758 99.004 integrate_four_center_bin 270 11.0 96.654 98.968 96.654 98.968 init_scf_loop 1 4.0 0.000 0.000 91.940 91.940 mp2_ri_gpw_compute_in 1 5.0 0.067 0.102 75.367 76.752 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.938 56.320 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.156 42.322 47.393 integrate_v_rspace 95 8.0 0.397 0.557 28.700 33.599 pw_transfer 2240 10.6 0.146 0.164 29.878 30.393 ao_to_mo_and_store_B_mult_1 91 7.0 10.926 30.109 10.926 30.109 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.891 29.435 mp2_ri_gpw_compute_en 1 5.0 0.055 0.064 27.121 29.163 grid_integrate_task_list 95 9.0 23.978 29.088 23.978 29.088 fft_wrap_pw1pw2_100 730 12.4 1.271 1.444 26.608 27.032 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.836 1.918 25.066 25.076 get_2c_integrals 1 6.0 0.001 0.010 20.337 20.366 compute_2c_integrals 1 7.0 0.003 0.005 19.327 19.336 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.851 19.203 mp2_eri_2c_integrate_gpw 1 9.0 1.758 1.876 18.850 19.201 fft3d_s 1823 13.4 18.404 18.721 18.418 18.735 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.080 14.080 calculate_wavefunction 91 8.0 2.020 2.054 9.743 9.935 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.572 8.794 9.456 potential_pw2rs 186 10.0 0.033 0.035 8.645 9.264 local_gemm 172 8.0 8.239 8.904 8.239 8.904 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.229 8.627 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.514 8.045 8.371 collocate_single_gaussian 91 10.0 0.018 0.027 7.863 8.150 calc_potential_gpw 182 9.5 0.002 0.002 7.906 8.092 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.443 6.345 6.443 mp_sendrecv_dm3 2068 8.0 6.084 6.407 6.084 6.407 pw_gather_s 912 13.2 4.918 5.531 4.918 5.531 mp_sync 38 10.4 2.674 4.959 2.674 4.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.663434, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 450.031616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 592243. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.033 52.223 52.224 qs_mol_dyn_low 1 2.0 0.003 0.003 51.948 51.955 qs_forces 11 3.9 0.002 0.002 51.795 51.796 qs_energies 11 4.9 0.001 0.002 50.331 50.339 scf_env_do_scf 11 5.9 0.000 0.001 43.569 43.570 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.524 41.526 dbcsr_multiply_generic 2286 12.5 0.091 0.096 33.787 34.204 qs_scf_new_mos 108 7.5 0.000 0.001 31.401 31.671 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.400 31.670 ot_scf_mini 108 9.5 0.002 0.002 29.803 29.971 multiply_cannon 2286 13.5 0.188 0.197 26.443 27.969 multiply_cannon_loop 2286 14.5 1.490 1.564 25.713 27.226 velocity_verlet 10 3.0 0.002 0.006 25.088 25.089 ot_mini 108 10.5 0.001 0.001 18.895 19.120 qs_ot_get_derivative 108 11.5 0.001 0.001 15.953 16.140 mp_waitall_1 267858 16.1 8.448 15.170 8.448 15.170 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 5.856 13.431 multiply_cannon_multrec 54864 15.5 4.218 6.515 7.943 11.532 rebuild_ks_matrix 119 8.3 0.000 0.000 7.941 8.075 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.940 8.075 multiply_cannon_sync_h2d 54864 15.5 5.918 7.643 5.918 7.643 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.003 7.127 mp_sum_l 7207 12.9 5.275 6.930 5.275 6.930 qs_ot_get_p 119 10.4 0.001 0.001 6.289 6.618 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.191 5.646 init_scf_run 11 5.9 0.000 0.001 5.565 5.565 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.564 5.565 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.436 5.516 dbcsr_mm_accdrv_process 76910 16.1 1.179 1.835 3.647 5.122 sum_up_and_integrate 119 10.3 0.013 0.016 4.583 4.591 integrate_v_rspace 119 11.3 0.002 0.003 4.570 4.580 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.106 4.199 calculate_rho_elec 119 8.7 0.011 0.016 4.105 4.198 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.476 3.552 calculate_first_density_matrix 1 7.0 0.000 0.000 3.448 3.452 calculate_dm_sparse 119 9.5 0.000 0.000 3.205 3.323 jit_kernel_multiply 13 15.8 2.406 3.214 2.406 3.214 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.880 3.069 apply_single 119 13.6 0.000 0.000 2.880 3.069 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.649 2.995 rs_pw_transfer 974 11.9 0.012 0.014 2.846 2.939 acc_transpose_blocks 54864 15.5 0.230 0.251 2.173 2.714 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.686 2.689 ot_diis_step 108 11.5 0.006 0.006 2.671 2.672 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.634 2.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.432 2.473 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.403 2.455 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.407 2.407 cp_fm_redistribute_end 50 14.0 2.186 2.384 2.191 2.387 cp_fm_diag_elpa_base 50 14.0 0.193 2.336 0.194 2.350 density_rs2pw 119 9.7 0.004 0.004 2.204 2.320 grid_integrate_task_list 119 12.3 2.018 2.127 2.018 2.127 wfi_extrapolate 11 7.9 0.001 0.001 2.058 2.058 init_scf_loop 11 6.9 0.000 0.000 2.030 2.032 potential_pw2rs 119 12.3 0.004 0.005 1.918 1.931 mp_sum_d 4129 12.0 1.274 1.901 1.274 1.901 make_m2s 4572 13.5 0.053 0.055 1.764 1.816 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.768 1.783 pw_transfer 1439 11.6 0.052 0.055 1.679 1.748 acc_transpose_blocks_kernels 54864 16.5 0.252 0.385 1.174 1.735 make_images 4572 14.5 0.133 0.139 1.682 1.734 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.603 1.675 mp_alltoall_d11v 2130 13.8 1.369 1.482 1.369 1.482 mp_waitany 12084 13.8 1.286 1.449 1.286 1.449 fft3d_ps 1201 14.6 0.355 0.458 1.381 1.444 jit_kernel_transpose 5 15.5 0.922 1.417 0.922 1.417 grid_collocate_task_list 119 9.7 1.288 1.352 1.288 1.352 fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.241 1.311 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.708 1.101 parallel_gemm_fm 81 9.0 0.000 0.000 1.058 1.062 parallel_gemm_fm_cosma 81 10.0 1.057 1.062 1.057 1.062 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.224000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.526400E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 735044. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.034 39.604 39.605 qs_mol_dyn_low 1 2.0 0.003 0.004 39.381 39.389 qs_forces 11 3.9 0.008 0.024 39.318 39.319 qs_energies 11 4.9 0.002 0.004 37.594 37.602 scf_env_do_scf 11 5.9 0.001 0.001 31.368 31.368 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 28.828 28.828 dbcsr_multiply_generic 2286 12.5 0.099 0.103 22.421 22.797 qs_scf_new_mos 108 7.5 0.001 0.001 19.856 20.103 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.855 20.102 ot_scf_mini 108 9.5 0.002 0.003 18.970 19.148 multiply_cannon 2286 13.5 0.209 0.219 17.390 18.919 velocity_verlet 10 3.0 0.001 0.002 18.370 18.371 multiply_cannon_loop 2286 14.5 0.903 0.987 16.265 17.769 mp_waitall_1 217478 16.2 6.480 12.480 6.480 12.480 ot_mini 108 10.5 0.001 0.001 11.863 12.104 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.558 10.620 qs_ot_get_derivative 108 11.5 0.001 0.001 9.378 9.558 multiply_cannon_multrec 27432 15.5 1.965 4.267 6.078 8.930 rebuild_ks_matrix 119 8.3 0.000 0.000 7.163 7.298 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.163 7.297 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.298 6.419 dbcsr_mm_accdrv_process 47894 16.0 3.082 5.286 4.044 6.151 init_scf_run 11 5.9 0.000 0.001 4.946 4.946 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.946 4.946 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.625 4.436 qs_ot_get_p 119 10.4 0.001 0.001 4.192 4.420 sum_up_and_integrate 119 10.3 0.025 0.028 4.173 4.178 integrate_v_rspace 119 11.3 0.002 0.002 4.148 4.157 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.027 4.137 apply_single 119 13.6 0.000 0.000 3.027 4.137 mp_sum_l 7207 12.9 2.075 4.077 2.075 4.077 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.641 3.674 calculate_rho_elec 119 8.7 0.021 0.024 3.641 3.673 calculate_first_density_matrix 1 7.0 0.000 0.000 3.380 3.382 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.978 2.980 multiply_cannon_sync_h2d 27432 15.5 2.186 2.877 2.186 2.877 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.732 2.769 make_m2s 4572 13.5 0.052 0.054 2.528 2.766 rs_pw_transfer 974 11.9 0.010 0.011 2.635 2.761 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.735 2.755 make_images 4572 14.5 0.202 0.240 2.442 2.679 init_scf_loop 11 6.9 0.000 0.001 2.519 2.519 jit_kernel_multiply 11 16.1 0.910 2.465 0.910 2.465 ot_diis_step 108 11.5 0.011 0.013 2.433 2.434 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.298 2.299 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.198 2.295 acc_transpose_blocks 27432 15.5 0.108 0.112 1.663 2.200 calculate_dm_sparse 119 9.5 0.000 0.001 2.024 2.101 density_rs2pw 119 9.7 0.004 0.004 1.978 2.090 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.951 1.951 potential_pw2rs 119 12.3 0.006 0.007 1.919 1.928 cp_fm_redistribute_end 50 14.0 1.608 1.924 1.612 1.926 grid_integrate_task_list 119 12.3 1.826 1.920 1.826 1.920 cp_fm_diag_elpa_base 50 14.0 0.305 1.863 0.312 1.894 pw_transfer 1439 11.6 0.063 0.066 1.770 1.807 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.680 1.719 prepare_preconditioner 11 7.9 0.000 0.000 1.623 1.650 make_preconditioner 11 8.9 0.000 0.001 1.623 1.650 make_images_data 4572 15.5 0.045 0.051 1.153 1.581 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.519 1.576 acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 1.126 1.572 wfi_extrapolate 11 7.9 0.001 0.001 1.515 1.515 hybrid_alltoall_any 4725 16.4 0.050 0.112 1.002 1.459 fft3d_ps 1201 14.6 0.493 0.545 1.387 1.421 mp_alltoall_d11v 2130 13.8 1.251 1.395 1.251 1.395 mp_allgather_i34 2286 14.5 0.562 1.330 0.562 1.330 grid_collocate_task_list 119 9.7 1.242 1.330 1.242 1.330 fft_wrap_pw1pw2_140 487 13.2 0.076 0.083 1.294 1.330 jit_kernel_transpose 5 15.5 0.945 1.305 0.945 1.305 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.262 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.185 1.232 mp_sum_d 4129 12.0 0.601 1.038 0.601 1.038 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.012 1.018 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.921 0.935 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.610 0.755 0.801 make_images_sizes 4572 15.5 0.005 0.005 0.556 0.793 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.605000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.000000, yerr=1.477098 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 520.761344E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.044 33.533 33.534 qs_mol_dyn_low 1 2.0 0.004 0.005 33.226 33.233 qs_forces 11 3.9 0.003 0.006 33.160 33.162 qs_energies 11 4.9 0.014 0.050 31.598 31.601 scf_env_do_scf 11 5.9 0.001 0.001 26.000 26.000 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.284 23.286 dbcsr_multiply_generic 2286 12.5 0.091 0.093 17.410 17.532 velocity_verlet 10 3.0 0.002 0.002 15.617 15.619 qs_scf_new_mos 108 7.5 0.001 0.001 15.162 15.181 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.161 15.180 multiply_cannon 2286 13.5 0.195 0.204 13.933 14.753 ot_scf_mini 108 9.5 0.002 0.003 14.423 14.436 multiply_cannon_loop 2286 14.5 0.640 0.668 13.118 13.965 ot_mini 108 10.5 0.001 0.001 8.984 8.997 multiply_cannon_multrec 18288 15.5 1.938 2.915 7.179 7.495 qs_ot_get_derivative 108 11.5 0.001 0.002 7.462 7.477 rebuild_ks_matrix 119 8.3 0.000 0.000 6.368 6.390 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.019 6.367 6.389 dbcsr_mm_accdrv_process 38222 16.0 4.157 5.645 5.155 6.102 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.638 5.660 mp_waitall_1 169478 16.3 3.181 4.436 3.181 4.436 init_scf_run 11 5.9 0.000 0.001 4.338 4.340 scf_env_initial_rho_setup 11 6.9 0.011 0.016 4.337 4.339 sum_up_and_integrate 119 10.3 0.030 0.031 3.983 3.988 integrate_v_rspace 119 11.3 0.002 0.003 3.953 3.959 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.849 3.468 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.354 3.361 calculate_rho_elec 119 8.7 0.030 0.031 3.353 3.360 qs_ot_get_p 119 10.4 0.001 0.001 3.233 3.252 calculate_first_density_matrix 1 7.0 0.000 0.001 3.068 3.081 init_scf_loop 11 6.9 0.000 0.002 2.689 2.691 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.496 2.677 calculate_dm_sparse 119 9.5 0.000 0.000 2.626 2.638 rs_pw_transfer 974 11.9 0.010 0.010 2.416 2.521 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.046 2.355 apply_single 119 13.6 0.000 0.000 2.046 2.355 jit_kernel_multiply 10 16.4 0.946 2.304 0.946 2.304 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.118 2.123 density_rs2pw 119 9.7 0.004 0.004 1.949 2.064 make_m2s 4572 13.5 0.045 0.046 1.883 2.020 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.983 1.988 make_images 4572 14.5 0.192 0.204 1.798 1.933 prepare_preconditioner 11 7.9 0.000 0.000 1.876 1.880 make_preconditioner 11 8.9 0.000 0.001 1.876 1.880 grid_integrate_task_list 119 12.3 1.792 1.862 1.792 1.862 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.837 1.838 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.724 1.806 pw_transfer 1439 11.6 0.063 0.066 1.759 1.774 potential_pw2rs 119 12.3 0.007 0.008 1.765 1.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.689 1.691 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.668 1.685 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.631 1.638 acc_transpose_blocks 18288 15.5 0.074 0.077 1.604 1.625 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.599 1.600 multiply_cannon_sync_h2d 18288 15.5 1.366 1.582 1.366 1.582 cp_fm_redistribute_end 50 14.0 1.187 1.577 1.189 1.578 mp_sum_l 7207 12.9 1.225 1.554 1.225 1.554 cp_fm_diag_elpa_base 50 14.0 0.373 1.513 0.388 1.553 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.528 ot_diis_step 108 11.5 0.012 0.014 1.494 1.494 fft3d_ps 1201 14.6 0.505 0.523 1.355 1.372 grid_collocate_task_list 119 9.7 1.203 1.335 1.203 1.335 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.294 1.310 wfi_extrapolate 11 7.9 0.002 0.005 1.213 1.215 acc_transpose_blocks_kernels 18288 16.5 0.210 0.219 1.161 1.174 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.436 1.035 make_images_data 4572 15.5 0.044 0.049 0.833 0.988 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 0.982 0.984 jit_kernel_transpose 5 15.6 0.950 0.960 0.950 0.960 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.937 0.956 mp_alltoall_d11v 2130 13.8 0.746 0.920 0.746 0.920 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.719 0.899 cp_fm_cholesky_invert 11 10.9 0.824 0.828 0.824 0.828 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.800 0.802 mp_alltoall_z22v 1201 16.6 0.688 0.760 0.688 0.760 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.647 0.716 mp_waitany 9880 13.7 0.563 0.693 0.563 0.693 rs_pw_transfer_RS2PW_140 130 11.5 0.121 0.130 0.559 0.680 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.534000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.363636, yerr=1.966664 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 543.641600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.048 35.939 35.941 qs_mol_dyn_low 1 2.0 0.003 0.004 35.701 35.708 qs_forces 11 3.9 0.002 0.005 35.620 35.621 qs_energies 11 4.9 0.002 0.003 33.898 33.905 scf_env_do_scf 11 5.9 0.001 0.001 27.800 27.802 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.321 24.325 dbcsr_multiply_generic 2286 12.5 0.098 0.100 19.195 19.383 velocity_verlet 10 3.0 0.001 0.002 17.708 17.711 qs_scf_new_mos 108 7.5 0.001 0.001 16.207 16.262 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.207 16.261 multiply_cannon 2286 13.5 0.228 0.271 15.544 16.089 ot_scf_mini 108 9.5 0.002 0.003 15.274 15.327 multiply_cannon_loop 2286 14.5 0.936 0.969 14.587 15.071 ot_mini 108 10.5 0.001 0.001 9.425 9.491 multiply_cannon_multrec 27432 15.5 2.334 3.148 8.966 9.358 dbcsr_mm_accdrv_process 47916 15.9 5.581 7.114 6.536 7.708 qs_ot_get_derivative 108 11.5 0.001 0.001 7.618 7.671 rebuild_ks_matrix 119 8.3 0.000 0.000 6.497 6.548 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.497 6.548 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.767 5.811 init_scf_run 11 5.9 0.000 0.001 4.681 4.681 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.681 4.681 sum_up_and_integrate 119 10.3 0.035 0.039 3.781 3.790 integrate_v_rspace 119 11.3 0.002 0.003 3.746 3.756 init_scf_loop 11 6.9 0.000 0.001 3.460 3.478 qs_ot_get_p 119 10.4 0.001 0.001 3.249 3.329 calculate_first_density_matrix 1 7.0 0.000 0.001 3.314 3.315 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.229 3.261 calculate_rho_elec 119 8.7 0.040 0.046 3.229 3.261 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.726 3.179 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.855 2.856 mp_waitall_1 145218 16.4 2.184 2.793 2.184 2.793 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.668 2.680 prepare_preconditioner 11 7.9 0.000 0.000 2.612 2.620 make_preconditioner 11 8.9 0.000 0.001 2.612 2.620 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.212 2.541 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.083 2.523 apply_single 119 13.6 0.000 0.000 2.083 2.523 make_m2s 4572 13.5 0.054 0.056 2.195 2.314 make_images 4572 14.5 0.274 0.336 2.088 2.205 rs_pw_transfer 974 11.9 0.009 0.010 2.045 2.195 jit_kernel_multiply 10 16.0 0.895 2.193 0.895 2.193 acc_transpose_blocks 27432 15.5 0.111 0.113 2.141 2.165 calculate_dm_sparse 119 9.5 0.000 0.000 2.023 2.075 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.976 1.984 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.916 1.940 grid_integrate_task_list 119 12.3 1.833 1.906 1.833 1.906 density_rs2pw 119 9.7 0.003 0.004 1.734 1.866 pw_transfer 1439 11.6 0.063 0.067 1.739 1.767 ot_diis_step 108 11.5 0.012 0.016 1.765 1.766 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.649 1.680 mp_sum_l 7207 12.9 1.066 1.673 1.066 1.673 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.667 1.668 potential_pw2rs 119 12.3 0.009 0.010 1.565 1.569 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 1.510 1.529 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.421 1.421 cp_fm_redistribute_end 50 14.0 0.936 1.396 0.937 1.397 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.802 1.389 cp_fm_diag_elpa_base 50 14.0 0.437 1.334 0.457 1.374 fft_wrap_pw1pw2_140 487 13.2 0.085 0.093 1.338 1.370 fft3d_ps 1201 14.6 0.531 0.585 1.328 1.353 wfi_extrapolate 11 7.9 0.001 0.001 1.323 1.323 grid_collocate_task_list 119 9.7 1.221 1.316 1.221 1.316 jit_kernel_transpose 5 15.6 1.241 1.254 1.241 1.254 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.219 qs_energies_init_hamiltonians 11 5.9 0.003 0.019 1.146 1.161 cp_fm_upper_to_full 72 13.5 0.816 1.130 0.816 1.130 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.098 1.116 dbcsr_complete_redistribute 329 12.2 0.130 0.167 0.795 1.067 multiply_cannon_sync_h2d 27432 15.5 0.989 1.044 0.989 1.044 make_images_data 4572 15.5 0.044 0.048 0.863 0.986 hybrid_alltoall_any 4725 16.4 0.061 0.149 0.735 0.922 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.797 0.874 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.586 0.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.820 0.825 mp_alltoall_d11v 2130 13.8 0.717 0.816 0.717 0.816 cp_fm_cholesky_invert 11 10.9 0.762 0.765 0.762 0.765 mp_alltoall_i22 627 13.8 0.436 0.726 0.436 0.726 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.941000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=514.636364, yerr=3.226953 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 600.805376E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.030 27.920 27.921 qs_mol_dyn_low 1 2.0 0.003 0.003 27.742 27.750 qs_forces 11 3.9 0.027 0.047 27.663 27.664 qs_energies 11 4.9 0.002 0.002 25.958 25.986 scf_env_do_scf 11 5.9 0.000 0.001 21.032 21.032 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.538 18.539 velocity_verlet 10 3.0 0.011 0.028 14.216 14.219 dbcsr_multiply_generic 2286 12.5 0.090 0.092 12.494 12.599 qs_scf_new_mos 108 7.5 0.001 0.001 11.012 11.041 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.011 11.040 ot_scf_mini 108 9.5 0.002 0.002 10.332 10.371 multiply_cannon 2286 13.5 0.231 0.237 9.914 10.331 multiply_cannon_loop 2286 14.5 0.331 0.342 8.989 9.241 multiply_cannon_multrec 9144 15.5 1.580 1.844 5.981 6.187 ot_mini 108 10.5 0.001 0.001 5.838 5.882 rebuild_ks_matrix 119 8.3 0.000 0.000 5.783 5.806 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 5.783 5.806 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.166 5.187 qs_ot_get_derivative 108 11.5 0.001 0.001 4.543 4.581 dbcsr_mm_accdrv_process 12550 15.8 3.195 3.630 4.299 4.359 sum_up_and_integrate 119 10.3 0.038 0.041 3.543 3.548 integrate_v_rspace 119 11.3 0.003 0.003 3.505 3.511 init_scf_run 11 5.9 0.000 0.001 3.492 3.492 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.491 3.492 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.203 3.363 calculate_rho_elec 119 8.7 0.059 0.061 3.202 3.362 qs_ot_get_p 119 10.4 0.001 0.001 2.726 2.780 mp_waitall_1 121218 16.5 1.868 2.475 1.868 2.475 init_scf_loop 11 6.9 0.000 0.000 2.474 2.474 calculate_first_density_matrix 1 7.0 0.000 0.000 2.324 2.347 jit_kernel_multiply 10 15.7 1.066 2.006 1.066 2.006 calculate_dm_sparse 119 9.5 0.000 0.000 1.934 1.974 make_m2s 4572 13.5 0.034 0.036 1.778 1.953 grid_integrate_task_list 119 12.3 1.849 1.935 1.849 1.935 make_images 4572 14.5 0.270 0.304 1.690 1.863 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.800 1.802 rs_pw_transfer 974 11.9 0.008 0.008 1.685 1.801 prepare_preconditioner 11 7.9 0.000 0.000 1.746 1.750 make_preconditioner 11 8.9 0.000 0.000 1.746 1.750 density_rs2pw 119 9.7 0.004 0.004 1.595 1.718 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.662 1.680 pw_transfer 1439 11.6 0.064 0.066 1.671 1.680 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.626 1.661 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.606 1.607 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.580 1.588 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.570 1.571 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.399 1.407 grid_collocate_task_list 119 9.7 1.272 1.388 1.272 1.388 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.348 1.375 potential_pw2rs 119 12.3 0.010 0.011 1.340 1.345 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.337 1.338 cp_fm_redistribute_end 50 14.0 0.665 1.316 0.666 1.317 cp_fm_diag_elpa_base 50 14.0 0.605 1.243 0.650 1.302 fft_wrap_pw1pw2_140 487 13.2 0.082 0.086 1.277 1.287 ot_diis_step 108 11.5 0.012 0.013 1.282 1.282 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.228 1.255 fft3d_ps 1201 14.6 0.536 0.548 1.247 1.254 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.160 1.175 apply_single 119 13.6 0.000 0.000 1.160 1.175 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.142 1.162 wfi_extrapolate 11 7.9 0.001 0.001 1.098 1.098 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.790 1.055 make_images_data 4572 15.5 0.038 0.042 0.843 1.043 mp_alltoall_d11v 2130 13.8 0.793 0.923 0.793 0.923 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.871 0.920 acc_transpose_blocks 9144 15.5 0.039 0.040 0.897 0.908 cp_fm_cholesky_invert 11 10.9 0.891 0.894 0.891 0.894 multiply_cannon_sync_h2d 9144 15.5 0.713 0.793 0.713 0.793 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.455 0.756 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.739 0.741 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.721 0.728 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.683 0.728 mp_allgather_i34 2286 14.5 0.258 0.700 0.258 0.700 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.654 0.659 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.335 0.629 mp_alltoall_z22v 1201 16.6 0.585 0.617 0.585 0.617 qs_create_task_list 11 7.9 0.000 0.001 0.543 0.568 generate_qs_task_list 11 8.9 0.190 0.212 0.543 0.567 mp_waitany 5200 13.7 0.465 0.564 0.465 0.564 dbcsr_complete_redistribute 329 12.2 0.163 0.171 0.526 0.561 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.921000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.818182, yerr=4.302603 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 740.478976E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 41.140 41.140 qs_mol_dyn_low 1 2.0 0.003 0.003 40.944 40.952 qs_forces 11 3.9 0.002 0.002 40.881 40.882 qs_energies 11 4.9 0.001 0.001 38.936 38.939 scf_env_do_scf 11 5.9 0.001 0.001 32.992 32.993 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.058 25.059 velocity_verlet 10 3.0 0.002 0.002 23.030 23.035 dbcsr_multiply_generic 2286 12.5 0.099 0.100 18.118 18.363 qs_scf_new_mos 108 7.5 0.001 0.001 16.176 16.273 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.175 16.272 multiply_cannon 2286 13.5 0.304 0.318 14.220 15.275 ot_scf_mini 108 9.5 0.002 0.002 15.098 15.201 multiply_cannon_loop 2286 14.5 0.344 0.349 12.973 14.065 ot_mini 108 10.5 0.001 0.001 9.172 9.295 multiply_cannon_multrec 9144 15.5 3.786 5.217 9.129 9.236 init_scf_loop 11 6.9 0.000 0.000 7.907 7.910 qs_ot_get_derivative 108 11.5 0.001 0.001 7.140 7.245 prepare_preconditioner 11 7.9 0.000 0.000 6.993 7.007 make_preconditioner 11 8.9 0.000 0.000 6.993 7.007 rebuild_ks_matrix 119 8.3 0.000 0.000 6.816 6.966 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.816 6.965 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.533 6.882 dbcsr_mm_accdrv_process 12550 15.8 4.049 5.445 5.219 6.592 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.169 6.304 cp_fm_upper_to_full 72 14.2 3.185 4.585 3.185 4.585 init_scf_run 11 5.9 0.000 0.001 3.927 3.927 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.927 3.927 mp_waitall_1 97218 16.6 2.627 3.727 2.627 3.727 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.698 3.703 calculate_rho_elec 119 8.7 0.118 0.121 3.697 3.702 sum_up_and_integrate 119 10.3 0.064 0.065 3.674 3.680 integrate_v_rspace 119 11.3 0.004 0.005 3.610 3.615 qs_ot_get_p 119 10.4 0.001 0.001 3.203 3.351 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.435 2.924 dbcsr_complete_redistribute 329 12.2 0.290 0.296 2.011 2.857 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.690 2.515 calculate_first_density_matrix 1 7.0 0.000 0.000 2.508 2.510 calculate_dm_sparse 119 9.5 0.000 0.000 2.476 2.494 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.247 2.484 apply_single 119 13.6 0.000 0.000 2.247 2.484 make_m2s 4572 13.5 0.038 0.038 2.249 2.416 make_images 4572 14.5 0.355 0.389 2.130 2.297 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.455 2.275 mp_alltoall_i22 627 13.8 1.430 2.268 1.430 2.268 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.281 2.223 pw_transfer 1439 11.6 0.066 0.067 2.053 2.056 grid_integrate_task_list 119 12.3 2.000 2.005 2.000 2.005 ot_diis_step 108 11.5 0.014 0.014 2.005 2.005 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 1.957 1.960 qs_ot_p2m_diag 50 11.0 0.044 0.044 1.919 1.921 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.892 1.893 mp_sum_l 7207 12.9 1.112 1.821 1.112 1.821 density_rs2pw 119 9.7 0.003 0.003 1.804 1.820 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.747 1.748 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.670 1.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.642 1.688 jit_kernel_multiply 8 15.6 1.143 1.672 1.143 1.672 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.648 1.648 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.631 1.634 fft3d_ps 1201 14.6 0.565 0.575 1.590 1.594 cp_fm_cholesky_invert 11 10.9 1.568 1.571 1.568 1.571 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.544 1.550 grid_collocate_task_list 119 9.7 1.440 1.465 1.440 1.465 rs_pw_transfer 974 11.9 0.009 0.009 1.414 1.447 wfi_extrapolate 11 7.9 0.001 0.001 1.358 1.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.354 1.355 cp_fm_diag_elpa_base 50 14.0 1.208 1.260 1.351 1.353 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.122 1.351 make_images_data 4572 15.5 0.042 0.046 1.051 1.255 potential_pw2rs 119 12.3 0.014 0.015 1.230 1.232 mp_alltoall_d11v 2130 13.8 1.159 1.174 1.159 1.174 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.136 1.157 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.087 1.103 multiply_cannon_sync_h2d 9144 15.5 1.039 1.041 1.039 1.041 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.989 1.036 qs_create_task_list 11 7.9 0.000 0.001 0.944 0.953 generate_qs_task_list 11 8.9 0.374 0.396 0.943 0.953 acc_transpose_blocks 9144 15.5 0.039 0.039 0.915 0.925 mp_alltoall_z22v 1201 16.6 0.889 0.912 0.889 0.912 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.860 0.875 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.140000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.090909, yerr=15.388629 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 502.226944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1030913. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 82.745 82.746 qs_mol_dyn_low 1 2.0 0.003 0.003 82.432 82.442 qs_forces 11 3.9 0.002 0.003 82.363 82.365 qs_energies 11 4.9 0.030 0.031 79.554 79.574 scf_env_do_scf 11 5.9 0.000 0.001 70.519 70.522 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.029 65.030 dbcsr_multiply_generic 2055 12.4 0.101 0.104 52.487 52.722 qs_scf_new_mos 99 7.5 0.000 0.001 48.070 48.209 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.069 48.209 ot_scf_mini 99 9.5 0.002 0.002 45.666 45.758 multiply_cannon 2055 13.4 0.181 0.187 42.945 43.844 multiply_cannon_loop 2055 14.4 1.555 1.589 41.983 42.913 velocity_verlet 10 3.0 0.001 0.002 41.770 41.771 ot_mini 99 10.5 0.001 0.001 27.707 27.805 qs_ot_get_derivative 99 11.5 0.001 0.001 20.869 20.971 multiply_cannon_multrec 49320 15.4 12.138 12.893 17.356 18.076 rebuild_ks_matrix 110 8.3 0.000 0.001 14.485 14.663 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 14.484 14.662 mp_waitall_1 241148 16.1 11.971 13.059 11.971 13.059 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.753 12.915 multiply_cannon_sync_h2d 49320 15.4 9.965 10.489 9.965 10.489 qs_ot_get_p 110 10.4 0.001 0.001 9.357 9.530 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 7.105 8.389 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.215 7.740 apply_single 110 13.6 0.000 0.001 7.215 7.740 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.147 7.714 sum_up_and_integrate 110 10.3 0.037 0.044 7.044 7.060 integrate_v_rspace 110 11.3 0.003 0.003 7.007 7.028 init_scf_run 11 5.9 0.000 0.001 6.973 6.973 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.973 6.973 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.795 6.859 ot_diis_step 99 11.5 0.005 0.005 6.558 6.558 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.169 6.309 calculate_rho_elec 110 8.6 0.020 0.024 6.169 6.308 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.094 6.133 mp_sum_l 6514 12.8 5.164 6.059 5.164 6.059 dbcsr_mm_accdrv_process 87628 16.1 2.066 2.165 5.097 5.485 init_scf_loop 11 6.9 0.000 0.000 5.464 5.464 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.079 5.080 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.615 4.616 cp_fm_redistribute_end 48 14.0 4.022 4.593 4.027 4.594 cp_fm_diag_elpa_base 48 14.0 0.561 4.495 0.564 4.529 make_m2s 4110 13.4 0.061 0.066 3.921 4.010 wfi_extrapolate 11 7.9 0.001 0.001 3.995 3.995 rs_pw_transfer 902 11.9 0.013 0.015 3.789 3.979 make_images 4110 14.4 0.179 0.194 3.826 3.919 calculate_dm_sparse 110 9.5 0.000 0.001 3.792 3.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.774 3.779 multiply_cannon_metrocomm1 49320 15.4 0.061 0.065 2.740 3.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.442 3.517 density_rs2pw 110 9.6 0.004 0.004 3.226 3.449 grid_integrate_task_list 110 12.3 3.247 3.401 3.247 3.401 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.337 3.394 prepare_preconditioner 11 7.9 0.000 0.000 3.307 3.326 make_preconditioner 11 8.9 0.000 0.000 3.307 3.326 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.095 3.137 calculate_first_density_matrix 1 7.0 0.000 0.000 2.889 2.898 jit_kernel_multiply 13 15.9 2.749 2.865 2.749 2.865 pw_transfer 1331 11.6 0.054 0.065 2.796 2.850 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.709 2.765 potential_pw2rs 110 12.3 0.007 0.007 2.612 2.635 mp_alltoall_d11v 2046 13.8 2.170 2.541 2.170 2.541 fft_wrap_pw1pw2_140 451 13.1 0.170 0.189 2.296 2.354 fft3d_ps 1111 14.6 0.744 0.827 2.244 2.292 acc_transpose_blocks 49320 15.4 0.217 0.227 2.195 2.252 grid_collocate_task_list 110 9.6 2.085 2.217 2.085 2.217 mp_waitany 14300 13.8 1.861 2.061 1.861 2.061 make_images_data 4110 15.4 0.044 0.046 1.801 1.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.871 1.890 mp_sum_d 3883 11.9 1.432 1.882 1.432 1.882 hybrid_alltoall_any 4261 16.3 0.083 0.477 1.583 1.876 cp_fm_cholesky_invert 11 10.9 1.770 1.774 1.770 1.774 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.670 1.704 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.746000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=2.757409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.488704E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2984769. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.099 69.787 69.789 qs_mol_dyn_low 1 2.0 0.003 0.005 69.408 69.431 qs_forces 11 3.9 0.003 0.004 69.227 69.228 qs_energies 11 4.9 0.036 0.072 65.921 65.925 scf_env_do_scf 11 5.9 0.001 0.001 56.216 56.220 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.514 48.515 dbcsr_multiply_generic 2055 12.4 0.112 0.117 38.351 38.529 velocity_verlet 10 3.0 0.002 0.002 36.154 36.158 multiply_cannon 2055 13.4 0.223 0.247 31.653 32.918 qs_scf_new_mos 99 7.5 0.001 0.001 32.649 32.775 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.648 32.774 ot_scf_mini 99 9.5 0.003 0.004 30.995 31.120 multiply_cannon_loop 2055 14.4 0.932 0.950 30.333 31.078 ot_mini 99 10.5 0.001 0.001 18.208 18.336 multiply_cannon_multrec 24660 15.4 7.663 9.291 14.315 15.868 rebuild_ks_matrix 110 8.3 0.000 0.001 13.621 13.709 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.020 13.620 13.709 qs_ot_get_derivative 99 11.5 0.001 0.001 12.416 12.540 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.013 12.096 mp_waitall_1 186928 16.3 7.965 10.529 7.965 10.529 multiply_cannon_sync_h2d 24660 15.4 7.043 8.321 7.043 8.321 multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.240 8.210 init_scf_loop 11 6.9 0.000 0.002 7.666 7.667 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.513 7.204 apply_single 110 13.6 0.000 0.001 6.513 7.203 dbcsr_mm_accdrv_process 52282 16.1 5.081 5.975 6.493 6.948 init_scf_run 11 5.9 0.000 0.001 6.895 6.896 scf_env_initial_rho_setup 11 6.9 0.002 0.003 6.895 6.896 sum_up_and_integrate 110 10.3 0.053 0.061 6.533 6.545 integrate_v_rspace 110 11.3 0.002 0.003 6.479 6.494 qs_ot_get_p 110 10.4 0.001 0.001 6.148 6.300 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.799 5.811 calculate_rho_elec 110 8.6 0.039 0.047 5.798 5.811 ot_diis_step 99 11.5 0.010 0.012 5.744 5.744 prepare_preconditioner 11 7.9 0.000 0.000 5.621 5.638 make_preconditioner 11 8.9 0.000 0.001 5.621 5.638 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.695 5.394 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.189 5.350 make_m2s 4110 13.4 0.057 0.059 4.225 4.717 make_images 4110 14.4 0.407 0.450 4.121 4.609 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.239 4.258 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.817 3.817 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.771 3.773 wfi_extrapolate 11 7.9 0.002 0.006 3.508 3.509 pw_transfer 1331 11.6 0.066 0.071 3.325 3.465 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 3.365 3.404 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.218 3.361 grid_integrate_task_list 110 12.3 3.156 3.319 3.156 3.319 calculate_first_density_matrix 1 7.0 0.000 0.001 3.300 3.302 rs_pw_transfer 902 11.9 0.013 0.014 3.120 3.301 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.284 3.287 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.213 3.276 cp_fm_redistribute_end 48 14.0 2.450 3.259 2.452 3.260 calculate_dm_sparse 110 9.5 0.001 0.001 3.201 3.239 cp_fm_diag_elpa_base 48 14.0 0.772 3.134 0.804 3.223 density_rs2pw 110 9.6 0.004 0.004 3.067 3.213 make_images_data 4110 15.4 0.047 0.052 2.354 2.851 hybrid_alltoall_any 4261 16.3 0.103 0.445 2.057 2.842 fft_wrap_pw1pw2_140 451 13.1 0.201 0.219 2.680 2.823 fft3d_ps 1111 14.6 1.074 1.268 2.574 2.702 cp_fm_cholesky_invert 11 10.9 2.603 2.609 2.603 2.609 mp_sum_l 6514 12.8 1.853 2.500 1.853 2.500 potential_pw2rs 110 12.3 0.009 0.009 2.390 2.404 jit_kernel_multiply 11 16.5 1.068 2.368 1.068 2.368 grid_collocate_task_list 110 9.6 2.121 2.269 2.121 2.269 qs_energies_init_hamiltonians 11 5.9 0.015 0.043 2.155 2.158 mp_alltoall_d11v 2046 13.8 1.816 2.059 1.816 2.059 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.944 1.963 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.780 1.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.773 1.791 mp_allgather_i34 2055 14.4 0.647 1.672 0.647 1.672 multiply_cannon_metrocomm4 22605 15.4 0.074 0.079 0.782 1.670 mp_waitany 10164 13.8 1.345 1.558 1.345 1.558 acc_transpose_blocks 24660 15.4 0.108 0.112 1.537 1.557 mp_irecv_dv 57340 16.2 0.658 1.552 0.658 1.552 dbcsr_complete_redistribute 325 12.2 0.267 0.357 1.232 1.499 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.374 1.484 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.789000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.818182, yerr=8.850456 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 657.661952E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.160 61.426 61.427 qs_mol_dyn_low 1 2.0 0.003 0.006 60.871 60.880 qs_forces 11 3.9 0.004 0.021 60.715 60.717 qs_energies 11 4.9 0.002 0.004 57.561 57.565 scf_env_do_scf 11 5.9 0.001 0.001 48.837 48.838 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.060 40.061 velocity_verlet 10 3.0 0.001 0.002 32.677 32.682 dbcsr_multiply_generic 2055 12.4 0.106 0.109 29.394 29.658 qs_scf_new_mos 99 7.5 0.001 0.001 25.559 25.652 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.559 25.652 ot_scf_mini 99 9.5 0.003 0.003 24.329 24.428 multiply_cannon 2055 13.4 0.213 0.223 23.019 24.126 multiply_cannon_loop 2055 14.4 0.620 0.635 21.789 22.948 ot_mini 99 10.5 0.001 0.001 13.811 13.916 rebuild_ks_matrix 110 8.3 0.000 0.000 12.191 12.327 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 12.191 12.326 multiply_cannon_multrec 16440 15.4 3.911 5.051 10.262 11.339 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.759 10.882 mp_waitall_1 146766 16.3 7.306 10.589 7.306 10.589 qs_ot_get_derivative 99 11.5 0.001 0.001 9.323 9.425 init_scf_loop 11 6.9 0.001 0.007 8.741 8.745 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.364 7.533 prepare_preconditioner 11 7.9 0.000 0.000 6.947 6.971 make_preconditioner 11 8.9 0.000 0.001 6.947 6.971 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.247 6.592 dbcsr_mm_accdrv_process 34862 16.1 4.960 5.873 6.206 6.529 sum_up_and_integrate 110 10.3 0.061 0.063 6.482 6.498 integrate_v_rspace 110 11.3 0.003 0.004 6.421 6.437 init_scf_run 11 5.9 0.000 0.001 6.295 6.295 scf_env_initial_rho_setup 11 6.9 0.001 0.005 6.295 6.295 qs_ot_get_p 110 10.4 0.001 0.001 5.735 5.884 qs_rho_update_rho_low 110 7.6 0.001 0.002 5.550 5.558 calculate_rho_elec 110 8.6 0.058 0.058 5.549 5.558 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.984 5.411 apply_single 110 13.6 0.000 0.000 4.984 5.411 make_m2s 4110 13.4 0.050 0.052 4.146 4.531 ot_diis_step 99 11.5 0.011 0.012 4.455 4.455 make_images 4110 14.4 0.396 0.516 4.033 4.417 multiply_cannon_sync_h2d 16440 15.4 3.664 4.338 3.664 4.338 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.041 4.045 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.204 3.828 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.694 3.695 grid_integrate_task_list 110 12.3 3.189 3.376 3.189 3.376 calculate_first_density_matrix 1 7.0 0.000 0.001 3.237 3.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.183 3.185 pw_transfer 1331 11.6 0.065 0.071 3.164 3.173 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.139 3.140 cp_fm_redistribute_end 48 14.0 1.952 3.112 1.955 3.113 density_rs2pw 110 9.6 0.004 0.005 2.835 3.082 cp_fm_diag_elpa_base 48 14.0 1.092 2.968 1.154 3.081 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.058 3.069 rs_pw_transfer 902 11.9 0.011 0.012 2.836 3.040 wfi_extrapolate 11 7.9 0.001 0.003 2.965 2.966 calculate_dm_sparse 110 9.5 0.001 0.001 2.901 2.938 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.841 2.891 make_images_data 4110 15.4 0.044 0.048 2.353 2.822 cp_fm_cholesky_invert 11 10.9 2.799 2.806 2.799 2.806 hybrid_alltoall_any 4261 16.3 0.105 0.378 2.072 2.715 fft_wrap_pw1pw2_140 451 13.1 0.209 0.214 2.583 2.597 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.376 2.432 fft3d_ps 1111 14.6 1.062 1.079 2.372 2.380 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.887 2.369 mp_alltoall_d11v 2046 13.8 1.781 2.338 1.781 2.338 potential_pw2rs 110 12.3 0.011 0.011 2.320 2.328 mp_sum_l 6514 12.8 1.671 2.315 1.671 2.315 grid_collocate_task_list 110 9.6 2.177 2.299 2.177 2.299 mp_irecv_dv 48980 15.7 0.816 2.244 0.816 2.244 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.992 1.994 dbcsr_complete_redistribute 325 12.2 0.324 0.355 1.528 1.991 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.858 1.869 cp_fm_upper_to_full 70 13.6 1.377 1.850 1.377 1.850 jit_kernel_multiply 8 16.5 0.864 1.794 0.864 1.794 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.640 1.658 cp_fm_cholesky_decompose 22 10.9 1.622 1.640 1.622 1.640 mp_allgather_i34 2055 14.4 0.549 1.533 0.549 1.533 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.026 1.474 acc_transpose_blocks 16440 15.4 0.073 0.075 1.435 1.455 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.360 1.440 rs_gather_matrices 110 12.3 0.138 0.151 0.861 1.420 mp_waitany 17072 13.8 1.183 1.414 1.183 1.414 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.294 1.302 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.427000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=622.818182, yerr=8.778260 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 727.056384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.161 66.723 66.724 qs_mol_dyn_low 1 2.0 0.003 0.005 66.261 66.299 qs_forces 11 3.9 0.002 0.004 66.182 66.183 qs_energies 11 4.9 0.004 0.015 62.809 62.813 scf_env_do_scf 11 5.9 0.001 0.001 53.373 53.376 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.486 41.487 velocity_verlet 10 3.0 0.002 0.002 37.077 37.079 dbcsr_multiply_generic 2055 12.4 0.114 0.119 30.972 31.202 qs_scf_new_mos 99 7.5 0.001 0.001 26.975 27.086 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.975 27.085 ot_scf_mini 99 9.5 0.003 0.004 25.344 25.451 multiply_cannon 2055 13.4 0.245 0.265 23.604 24.808 multiply_cannon_loop 2055 14.4 0.883 0.910 22.142 22.896 multiply_cannon_multrec 24660 15.4 4.197 6.785 13.431 14.696 ot_mini 99 10.5 0.001 0.001 14.475 14.600 rebuild_ks_matrix 110 8.3 0.000 0.000 12.016 12.115 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 12.016 12.114 init_scf_loop 11 6.9 0.001 0.003 11.843 11.848 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.644 10.732 qs_ot_get_derivative 99 11.5 0.001 0.002 10.303 10.409 dbcsr_mm_accdrv_process 52304 16.0 7.025 8.759 9.086 10.359 prepare_preconditioner 11 7.9 0.000 0.000 10.066 10.082 make_preconditioner 11 8.9 0.000 0.001 10.066 10.082 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.269 9.727 mp_waitall_1 126806 16.4 4.869 6.811 4.869 6.811 init_scf_run 11 5.9 0.000 0.001 6.626 6.627 scf_env_initial_rho_setup 11 6.9 0.003 0.009 6.625 6.627 sum_up_and_integrate 110 10.3 0.068 0.071 6.367 6.383 integrate_v_rspace 110 11.3 0.003 0.003 6.299 6.315 make_m2s 4110 13.4 0.060 0.063 5.605 5.940 qs_ot_get_p 110 10.4 0.001 0.001 5.795 5.933 make_images 4110 14.4 0.581 0.709 5.464 5.793 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.673 5.680 calculate_rho_elec 110 8.6 0.077 0.081 5.672 5.680 cp_fm_upper_to_full 70 13.8 3.296 4.686 3.296 4.686 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.133 4.417 apply_single 110 13.6 0.000 0.000 4.133 4.417 ot_diis_step 99 11.5 0.011 0.013 4.134 4.135 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.977 3.992 dbcsr_complete_redistribute 325 12.2 0.442 0.515 2.782 3.902 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.558 3.721 calculate_dm_sparse 110 9.5 0.001 0.001 3.561 3.590 calculate_first_density_matrix 1 7.0 0.000 0.001 3.503 3.507 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.485 3.485 grid_integrate_task_list 110 12.3 3.275 3.466 3.275 3.466 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.246 3.358 multiply_cannon_sync_h2d 24660 15.4 3.180 3.342 3.180 3.342 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.548 3.323 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.292 3.294 pw_transfer 1331 11.6 0.065 0.071 3.261 3.288 hybrid_alltoall_any 4261 16.3 0.121 0.463 2.415 3.280 make_images_data 4110 15.4 0.046 0.049 2.876 3.238 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.155 3.184 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.038 3.099 wfi_extrapolate 11 7.9 0.001 0.007 3.030 3.032 jit_kernel_multiply 12 15.8 1.733 2.956 1.733 2.956 density_rs2pw 110 9.6 0.004 0.004 2.801 2.934 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.920 2.922 cp_fm_redistribute_end 48 14.0 1.456 2.891 1.458 2.892 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.787 2.883 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.832 2.874 cp_fm_diag_elpa_base 48 14.0 1.348 2.750 1.431 2.864 mp_alltoall_i22 605 13.7 1.663 2.830 1.663 2.830 cp_fm_cholesky_invert 11 10.9 2.817 2.827 2.817 2.827 fft_wrap_pw1pw2_140 451 13.1 0.202 0.216 2.672 2.707 rs_pw_transfer 902 11.9 0.011 0.011 2.514 2.674 fft3d_ps 1111 14.6 1.067 1.103 2.455 2.470 grid_collocate_task_list 110 9.6 2.222 2.351 2.222 2.351 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.301 2.302 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.167 2.181 potential_pw2rs 110 12.3 0.012 0.013 2.133 2.143 mp_alltoall_d11v 2046 13.8 1.908 2.131 1.908 2.131 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.733 1.766 cp_fm_cholesky_decompose 22 10.9 1.688 1.734 1.688 1.734 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.605 1.708 acc_transpose_blocks 24660 15.4 0.104 0.106 1.674 1.691 mp_sum_l 6514 12.8 1.163 1.673 1.163 1.673 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.619 1.631 mp_allgather_i34 2055 14.4 0.560 1.528 0.560 1.528 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.842 1.502 mp_irecv_dv 62702 16.1 0.744 1.425 0.744 1.425 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.724000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=686.363636, yerr=8.875633 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 863.166464E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 55.020 55.021 qs_mol_dyn_low 1 2.0 0.003 0.003 54.755 54.764 qs_forces 11 3.9 0.002 0.002 54.688 54.689 qs_energies 11 4.9 0.002 0.002 51.071 51.077 scf_env_do_scf 11 5.9 0.001 0.001 42.785 42.785 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.861 34.862 velocity_verlet 10 3.0 0.003 0.004 30.956 30.959 dbcsr_multiply_generic 2055 12.4 0.103 0.105 22.829 22.955 qs_scf_new_mos 99 7.5 0.001 0.001 20.760 20.805 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.760 20.804 ot_scf_mini 99 9.5 0.002 0.002 19.526 19.548 multiply_cannon 2055 13.4 0.249 0.275 17.233 18.674 multiply_cannon_loop 2055 14.4 0.323 0.338 15.862 16.211 rebuild_ks_matrix 110 8.3 0.000 0.000 11.455 11.503 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.455 11.503 ot_mini 99 10.5 0.001 0.001 10.402 10.422 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.199 10.240 multiply_cannon_multrec 8220 15.4 3.191 4.469 7.448 8.425 init_scf_loop 11 6.9 0.000 0.000 7.870 7.871 mp_waitall_1 106626 16.5 6.125 7.771 6.125 7.771 qs_ot_get_derivative 99 11.5 0.001 0.001 6.591 6.616 prepare_preconditioner 11 7.9 0.000 0.000 6.249 6.252 make_preconditioner 11 8.9 0.000 0.000 6.249 6.252 sum_up_and_integrate 110 10.3 0.080 0.082 6.169 6.181 integrate_v_rspace 110 11.3 0.003 0.003 6.089 6.101 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.823 5.902 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.590 5.605 calculate_rho_elec 110 8.6 0.115 0.115 5.589 5.604 qs_ot_get_p 110 10.4 0.001 0.001 5.195 5.211 init_scf_run 11 5.9 0.000 0.001 5.115 5.115 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.114 5.115 dbcsr_mm_accdrv_process 17442 15.9 2.802 3.988 4.126 5.053 make_m2s 4110 13.4 0.039 0.040 4.272 4.536 make_images 4110 14.4 0.640 0.694 4.144 4.405 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 2.920 4.212 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.817 3.820 ot_diis_step 99 11.5 0.012 0.012 3.783 3.784 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.686 3.701 apply_single 110 13.6 0.000 0.000 3.686 3.701 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.513 3.513 grid_integrate_task_list 110 12.3 3.372 3.471 3.372 3.471 pw_transfer 1331 11.6 0.065 0.071 3.198 3.220 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.091 3.115 cp_fm_cholesky_invert 11 10.9 3.075 3.079 3.075 3.079 multiply_cannon_sync_h2d 8220 15.4 2.916 3.026 2.916 3.026 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.968 2.969 cp_fm_redistribute_end 48 14.0 0.751 2.937 0.756 2.938 cp_fm_diag_elpa_base 48 14.0 1.997 2.742 2.173 2.903 make_images_data 4110 15.4 0.038 0.043 2.430 2.839 density_rs2pw 110 9.6 0.004 0.004 2.657 2.778 hybrid_alltoall_any 4261 16.3 0.201 0.873 2.339 2.764 wfi_extrapolate 11 7.9 0.001 0.001 2.722 2.722 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.673 2.674 fft_wrap_pw1pw2_140 451 13.1 0.213 0.216 2.635 2.668 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.596 2.597 calculate_dm_sparse 110 9.5 0.001 0.001 2.457 2.500 grid_collocate_task_list 110 9.6 2.332 2.465 2.332 2.465 rs_pw_transfer 902 11.9 0.010 0.010 2.242 2.385 fft3d_ps 1111 14.6 1.113 1.156 2.346 2.365 calculate_first_density_matrix 1 7.0 0.000 0.000 2.305 2.305 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.190 2.213 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.018 2.030 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.988 potential_pw2rs 110 12.3 0.015 0.016 1.931 1.937 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.817 1.829 mp_alltoall_d11v 2046 13.8 1.626 1.784 1.626 1.784 cp_fm_cholesky_decompose 22 10.9 1.702 1.709 1.702 1.709 mp_allgather_i34 2055 14.4 0.553 1.647 0.553 1.647 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.516 1.636 jit_kernel_multiply 9 15.6 1.021 1.628 1.021 1.628 dbcsr_complete_redistribute 325 12.2 0.595 0.621 1.525 1.615 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.591 1.597 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.439 1.450 qs_create_task_list 11 7.9 0.001 0.001 1.243 1.343 generate_qs_task_list 11 8.9 0.378 0.445 1.242 1.342 mp_waitany 9240 13.8 1.084 1.222 1.084 1.222 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.186 1.205 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.783 1.135 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.021000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.454545, yerr=10.823910 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 1.365783E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.037 86.616 86.616 qs_mol_dyn_low 1 2.0 0.003 0.003 86.247 86.256 qs_forces 11 3.9 0.002 0.002 86.179 86.180 qs_energies 11 4.9 0.002 0.002 82.147 82.148 scf_env_do_scf 11 5.9 0.001 0.001 71.649 71.650 velocity_verlet 10 3.0 0.002 0.002 54.809 54.815 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.307 43.308 dbcsr_multiply_generic 2055 12.4 0.118 0.120 29.630 29.722 init_scf_loop 11 6.9 0.000 0.000 28.267 28.270 qs_scf_new_mos 99 7.5 0.001 0.001 26.802 26.862 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.802 26.862 prepare_preconditioner 11 7.9 0.000 0.000 26.323 26.329 make_preconditioner 11 8.9 0.000 0.000 26.323 26.329 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.670 25.794 ot_scf_mini 99 9.5 0.002 0.002 25.025 25.072 multiply_cannon 2055 13.4 0.346 0.375 22.533 23.284 multiply_cannon_loop 2055 14.4 0.341 0.343 20.744 21.110 cp_fm_upper_to_full 70 14.2 12.673 18.037 12.673 18.037 ot_mini 99 10.5 0.001 0.001 13.990 14.038 rebuild_ks_matrix 110 8.3 0.001 0.001 13.211 13.256 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.210 13.255 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.016 12.058 dbcsr_complete_redistribute 325 12.2 1.022 1.042 7.273 10.409 multiply_cannon_multrec 8220 15.4 4.367 4.563 9.866 10.232 qs_ot_get_derivative 99 11.5 0.001 0.001 9.420 9.468 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.220 9.350 mp_waitall_1 87304 16.6 8.281 9.162 8.281 9.162 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.637 8.734 mp_alltoall_i22 605 13.7 5.267 8.434 5.267 8.434 sum_up_and_integrate 110 10.3 0.151 0.152 6.663 6.677 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.510 6.544 calculate_rho_elec 110 8.6 0.227 0.227 6.509 6.543 integrate_v_rspace 110 11.3 0.004 0.004 6.512 6.527 init_scf_run 11 5.9 0.000 0.001 6.259 6.259 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.259 6.259 dbcsr_mm_accdrv_process 11614 15.7 3.328 3.780 5.357 5.890 qs_ot_get_p 110 10.4 0.001 0.001 5.810 5.868 make_m2s 4110 13.4 0.043 0.043 5.288 5.783 make_images 4110 14.4 0.891 0.940 5.100 5.596 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.171 5.587 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.725 5.500 apply_single 110 13.6 0.000 0.000 4.725 5.500 cp_fm_cholesky_invert 11 10.9 5.347 5.352 5.347 5.352 ot_diis_step 99 11.5 0.015 0.016 4.543 4.544 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.229 4.237 multiply_cannon_sync_h2d 8220 15.4 3.947 3.953 3.947 3.953 pw_transfer 1331 11.6 0.073 0.073 3.838 3.854 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.785 3.785 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.721 3.736 grid_integrate_task_list 110 12.3 3.664 3.712 3.664 3.712 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.170 3.663 calculate_dm_sparse 110 9.5 0.001 0.001 3.619 3.645 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.636 3.638 hybrid_alltoall_any 4261 16.3 0.261 0.569 2.935 3.618 make_images_data 4110 15.4 0.042 0.044 2.868 3.523 fft_wrap_pw1pw2_140 451 13.1 0.218 0.220 3.221 3.240 wfi_extrapolate 11 7.9 0.001 0.001 3.217 3.217 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.183 3.184 cp_fm_diag_elpa_base 48 14.0 2.647 2.840 3.181 3.181 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.069 3.071 density_rs2pw 110 9.6 0.004 0.004 3.002 3.022 fft3d_ps 1111 14.6 1.283 1.318 2.926 2.943 calculate_first_density_matrix 1 7.0 0.000 0.000 2.927 2.928 grid_collocate_task_list 110 9.6 2.627 2.648 2.627 2.648 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.549 2.571 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.424 2.451 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.171 2.223 jit_kernel_multiply 10 15.3 1.828 2.221 1.828 2.221 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.107 2.193 rs_pw_transfer 902 11.9 0.011 0.011 2.131 2.188 mp_alltoall_d11v 2046 13.8 2.099 2.161 2.099 2.161 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.137 2.153 cp_fm_cholesky_decompose 22 10.9 2.098 2.122 2.098 2.122 potential_pw2rs 110 12.3 0.021 0.022 2.085 2.090 qs_create_task_list 11 7.9 0.001 0.001 1.905 1.951 generate_qs_task_list 11 8.9 0.740 0.795 1.904 1.950 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.821 1.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.802 1.807 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.616000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1219.636364, yerr=65.216106 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 626.143232E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2194719. MP_ISendRecv 48640 18752. MP_Wait 66796 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.057 204.018 204.020 qs_mol_dyn_low 1 2.0 0.007 0.035 203.530 203.543 qs_forces 11 3.9 0.003 0.004 203.393 203.394 qs_energies 11 4.9 0.003 0.007 197.859 197.879 scf_env_do_scf 11 5.9 0.001 0.001 181.261 181.265 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 160.597 160.599 dbcsr_multiply_generic 2507 12.6 0.172 0.176 124.690 125.509 velocity_verlet 10 3.0 0.011 0.020 122.494 122.495 qs_scf_new_mos 117 7.6 0.001 0.001 121.709 122.017 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.708 122.016 ot_scf_mini 117 9.6 0.003 0.004 115.097 115.393 multiply_cannon 2507 13.6 0.240 0.248 100.817 102.980 multiply_cannon_loop 2507 14.6 2.104 2.175 98.534 100.441 ot_mini 117 10.6 0.001 0.002 66.178 66.468 multiply_cannon_multrec 60168 15.6 33.109 35.654 41.417 43.398 qs_ot_get_derivative 117 11.6 0.001 0.002 41.204 41.503 rebuild_ks_matrix 128 8.3 0.001 0.001 33.315 33.673 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.021 33.314 33.673 mp_waitall_1 291448 16.2 29.007 32.440 29.007 32.440 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.984 30.289 multiply_cannon_sync_h2d 60168 15.6 27.249 29.601 27.249 29.601 qs_ot_get_p 128 10.4 0.001 0.001 26.886 27.214 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.385 25.152 apply_single 128 13.6 0.001 0.001 24.385 25.152 ot_diis_step 117 11.6 0.008 0.011 24.610 24.612 init_scf_loop 11 6.9 0.000 0.000 20.584 20.586 qs_ot_p2m_diag 83 11.4 0.077 0.092 20.142 20.258 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.281 19.510 multiply_cannon_metrocomm3 60168 15.6 0.114 0.120 15.614 18.161 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.564 17.564 prepare_preconditioner 11 7.9 0.000 0.000 15.997 16.038 make_preconditioner 11 8.9 0.000 0.000 15.997 16.038 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.227 15.421 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.720 14.725 cp_fm_redistribute_end 83 14.4 11.625 14.646 11.637 14.650 make_m2s 5014 13.6 0.102 0.113 14.171 14.543 cp_fm_diag_elpa_base 83 14.4 2.967 14.340 2.999 14.449 make_images 5014 14.6 0.410 0.430 13.998 14.383 sum_up_and_integrate 128 10.3 0.091 0.110 13.976 13.995 integrate_v_rspace 128 11.3 0.004 0.004 13.884 13.903 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.798 12.928 calculate_rho_elec 128 8.7 0.045 0.063 12.797 12.928 init_scf_run 11 5.9 0.000 0.001 12.301 12.302 scf_env_initial_rho_setup 11 6.9 0.001 0.003 12.301 12.301 mp_sum_l 7870 13.0 8.464 9.804 8.464 9.804 cp_fm_cholesky_invert 11 10.9 9.075 9.082 9.075 9.082 wfi_extrapolate 11 7.9 0.001 0.003 9.048 9.049 calculate_dm_sparse 128 9.5 0.001 0.001 8.417 8.522 dbcsr_mm_accdrv_process 124484 16.2 3.284 3.450 7.875 8.460 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.921 8.087 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.926 8.027 make_images_data 5014 15.6 0.072 0.079 6.991 8.007 multiply_cannon_metrocomm1 60168 15.6 0.088 0.095 6.163 8.003 grid_integrate_task_list 128 12.3 7.066 7.575 7.066 7.575 hybrid_alltoall_any 5200 16.5 0.293 2.261 6.102 7.492 density_rs2pw 128 9.7 0.006 0.007 6.568 7.202 pw_transfer 1547 11.6 0.075 0.103 6.865 7.144 fft_wrap_pw1pw2 1291 12.7 0.010 0.014 6.661 6.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 6.668 6.676 rs_pw_transfer 1046 11.9 0.018 0.020 5.849 6.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.828 5.943 fft_wrap_pw1pw2_140 523 13.2 0.446 0.509 5.708 5.895 fft3d_ps 1291 14.7 2.092 2.577 5.451 5.647 mp_alltoall_d11v 2415 14.1 4.306 5.425 4.306 5.425 grid_collocate_task_list 128 9.7 4.720 5.074 4.720 5.074 cp_fm_cholesky_decompose 22 10.9 4.719 4.732 4.719 4.732 mp_sum_d 4464 12.1 3.699 4.582 3.699 4.582 potential_pw2rs 128 12.3 0.010 0.011 4.488 4.514 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.020000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.000000, yerr=6.915069 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/16/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 2.183246E+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 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 826.298368E+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 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 6435542. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 191.161 191.162 qs_mol_dyn_low 1 2.0 0.004 0.009 190.810 190.824 qs_forces 11 3.9 0.003 0.005 190.714 190.715 qs_energies 11 4.9 0.002 0.003 183.991 184.004 scf_env_do_scf 11 5.9 0.001 0.001 167.369 167.380 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 134.053 134.057 velocity_verlet 10 3.0 0.002 0.010 119.620 119.622 dbcsr_multiply_generic 2507 12.6 0.182 0.187 98.400 99.702 qs_scf_new_mos 117 7.6 0.001 0.001 95.283 95.728 qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.282 95.727 ot_scf_mini 117 9.6 0.004 0.005 90.470 90.975 multiply_cannon 2507 13.6 0.478 0.533 78.317 82.931 multiply_cannon_loop 2507 14.6 1.256 1.295 75.051 77.594 ot_mini 117 10.6 0.001 0.001 50.110 50.617 mp_waitall_1 226760 16.4 25.220 38.255 25.220 38.255 multiply_cannon_multrec 30084 15.6 22.148 26.296 32.040 36.652 rebuild_ks_matrix 128 8.3 0.001 0.001 32.897 33.438 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.024 32.896 33.438 init_scf_loop 11 6.9 0.000 0.000 33.223 33.225 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.663 30.149 prepare_preconditioner 11 7.9 0.000 0.000 28.835 28.909 make_preconditioner 11 8.9 0.000 0.000 28.835 28.909 multiply_cannon_metrocomm3 30084 15.6 0.095 0.102 15.915 28.818 qs_ot_get_derivative 117 11.6 0.001 0.002 28.199 28.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.534 28.114 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.999 23.136 apply_single 128 13.6 0.001 0.001 21.999 23.136 qs_ot_get_p 128 10.4 0.001 0.001 22.082 22.856 ot_diis_step 117 11.6 0.015 0.018 21.746 21.750 multiply_cannon_sync_h2d 30084 15.6 19.406 21.734 19.406 21.734 qs_ot_p2m_diag 83 11.4 0.188 0.217 17.273 17.307 cp_fm_cholesky_invert 11 10.9 16.875 16.887 16.875 16.887 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.131 16.133 make_m2s 5014 13.6 0.090 0.098 14.455 16.000 make_images 5014 14.6 1.170 1.358 14.256 15.803 sum_up_and_integrate 128 10.3 0.115 0.134 14.378 14.412 integrate_v_rspace 128 11.3 0.004 0.004 14.263 14.303 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.018 13.025 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.957 12.991 calculate_rho_elec 128 8.7 0.088 0.105 12.956 12.991 cp_fm_redistribute_end 83 14.4 7.609 12.952 7.622 12.954 cp_fm_diag_elpa_base 83 14.4 5.095 12.394 5.315 12.853 init_scf_run 11 5.9 0.000 0.001 11.877 11.879 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.877 11.878 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.870 11.231 make_images_data 5014 15.6 0.067 0.073 8.798 10.585 multiply_cannon_metrocomm4 27577 15.6 0.097 0.112 3.750 10.410 dbcsr_mm_accdrv_process 62242 16.2 4.577 5.519 9.349 10.109 mp_irecv_dv 69486 16.3 3.558 10.030 3.558 10.030 hybrid_alltoall_any 5200 16.5 0.344 1.522 7.533 10.026 wfi_extrapolate 11 7.9 0.001 0.003 8.351 8.352 pw_transfer 1547 11.6 0.085 0.102 7.785 7.839 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.560 7.610 grid_integrate_task_list 128 12.3 7.155 7.592 7.155 7.592 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.734 7.567 density_rs2pw 128 9.7 0.006 0.006 6.731 7.185 cp_fm_cholesky_decompose 22 10.9 7.040 7.123 7.040 7.123 calculate_dm_sparse 128 9.5 0.001 0.001 6.697 6.825 fft_wrap_pw1pw2_140 523 13.2 0.469 0.519 6.596 6.654 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.364 6.374 rs_pw_transfer 1046 11.9 0.015 0.017 5.605 6.053 fft3d_ps 1291 14.7 2.773 2.919 5.930 5.987 mp_sum_l 7870 13.0 3.838 5.694 3.838 5.694 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.498 5.666 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.304 5.386 grid_collocate_task_list 128 9.7 4.909 5.287 4.909 5.287 mp_allgather_i34 2507 14.6 1.836 5.109 1.836 5.109 potential_pw2rs 128 12.3 0.015 0.018 4.854 4.876 mp_alltoall_d11v 2415 14.1 4.162 4.589 4.162 4.589 dbcsr_complete_redistribute 395 12.7 0.772 0.850 3.144 4.012 mp_sum_d 4459 12.1 2.590 3.851 2.590 3.851 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.162000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.272727, yerr=1.212879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/17/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 2.928533E+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 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 930.947072E+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 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.115 177.111 177.112 qs_mol_dyn_low 1 2.0 0.003 0.005 176.534 176.547 qs_forces 11 3.9 0.003 0.004 176.437 176.440 qs_energies 11 4.9 0.002 0.004 169.948 169.958 scf_env_do_scf 11 5.9 0.001 0.002 154.088 154.092 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 118.632 118.634 velocity_verlet 10 3.0 0.001 0.002 112.977 112.980 dbcsr_multiply_generic 2507 12.6 0.179 0.184 81.969 82.953 qs_scf_new_mos 117 7.6 0.001 0.001 82.268 82.601 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.267 82.600 ot_scf_mini 117 9.6 0.004 0.005 78.134 78.484 multiply_cannon 2507 13.6 0.500 0.520 62.120 66.315 multiply_cannon_loop 2507 14.6 0.860 0.885 58.986 61.250 ot_mini 117 10.6 0.001 0.001 42.572 42.934 init_scf_loop 11 6.9 0.000 0.002 35.351 35.360 mp_waitall_1 178456 16.5 25.345 35.146 25.345 35.146 prepare_preconditioner 11 7.9 0.000 0.000 31.353 31.398 make_preconditioner 11 8.9 0.000 0.001 31.353 31.398 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.050 30.429 rebuild_ks_matrix 128 8.3 0.001 0.001 29.909 30.331 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.023 29.908 30.330 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.023 27.409 multiply_cannon_multrec 20056 15.6 13.582 16.379 22.485 25.250 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.067 24.440 qs_ot_get_derivative 117 11.6 0.002 0.002 22.857 23.207 qs_ot_get_p 128 10.4 0.001 0.001 20.966 21.405 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.825 20.859 apply_single 128 13.6 0.001 0.001 19.825 20.858 ot_diis_step 117 11.6 0.018 0.020 19.603 19.603 qs_ot_p2m_diag 83 11.4 0.266 0.273 16.617 16.631 multiply_cannon_sync_h2d 20056 15.6 14.244 16.033 14.244 16.033 make_m2s 5014 13.6 0.082 0.087 14.791 15.695 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.594 15.596 make_images 5014 14.6 1.185 1.292 14.564 15.465 cp_fm_cholesky_invert 11 10.9 14.816 14.825 14.816 14.825 sum_up_and_integrate 128 10.3 0.132 0.144 14.102 14.130 integrate_v_rspace 128 11.3 0.004 0.004 13.970 13.994 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.927 12.966 calculate_rho_elec 128 8.7 0.132 0.147 12.926 12.966 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.511 12.512 cp_fm_redistribute_end 83 14.4 4.704 12.426 4.720 12.428 cp_fm_diag_elpa_base 83 14.4 7.257 11.810 7.682 12.331 init_scf_run 11 5.9 0.000 0.001 10.873 10.873 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.873 10.873 make_images_data 5014 15.6 0.062 0.069 9.086 10.318 hybrid_alltoall_any 5200 16.5 0.433 1.970 7.912 9.547 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.973 9.227 multiply_cannon_metrocomm4 17549 15.6 0.063 0.072 3.444 9.120 mp_irecv_dv 50230 16.2 3.321 8.868 3.321 8.868 dbcsr_mm_accdrv_process 41502 16.2 4.467 5.483 8.362 8.464 grid_integrate_task_list 128 12.3 7.256 7.737 7.256 7.737 pw_transfer 1547 11.6 0.085 0.103 7.537 7.645 cp_fm_cholesky_decompose 22 10.9 7.565 7.588 7.565 7.588 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.314 7.427 wfi_extrapolate 11 7.9 0.001 0.003 7.381 7.382 cp_fm_upper_to_full 105 14.5 5.655 7.358 5.655 7.358 density_rs2pw 128 9.7 0.006 0.006 6.425 7.072 fft_wrap_pw1pw2_140 523 13.2 0.478 0.531 6.404 6.523 dbcsr_complete_redistribute 395 12.7 1.173 1.203 4.468 6.174 calculate_dm_sparse 128 9.5 0.001 0.001 5.942 6.046 rs_pw_transfer 1046 11.9 0.014 0.015 5.152 5.838 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.727 5.731 fft3d_ps 1291 14.7 2.694 2.897 5.579 5.643 grid_collocate_task_list 128 9.7 5.071 5.445 5.071 5.445 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.567 5.246 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.266 4.965 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.824 4.946 mp_alltoall_d11v 2415 14.1 4.135 4.918 4.135 4.918 mp_sum_l 7870 13.0 3.317 4.810 3.317 4.810 potential_pw2rs 128 12.3 0.020 0.023 4.515 4.529 mp_allgather_i34 2507 14.6 1.651 4.462 1.651 4.462 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.038 4.077 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.283 3.944 mp_alltoall_i22 716 14.1 1.887 3.732 1.887 3.732 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.708 3.709 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.112000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.272727, yerr=9.381712 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.139261E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4073 57357. MP_Allreduce 11221 1069. MP_Sync 168 MP_Alltoall 1700 12496361. MP_ISendRecv 11684 75008. MP_Wait 28114 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.082 187.878 187.880 qs_mol_dyn_low 1 2.0 0.006 0.026 187.322 187.335 qs_forces 11 3.9 0.009 0.023 186.447 186.454 qs_energies 11 4.9 0.004 0.021 179.410 179.424 scf_env_do_scf 11 5.9 0.001 0.001 161.976 161.985 velocity_verlet 10 3.0 0.003 0.009 123.751 123.787 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.042 115.044 dbcsr_multiply_generic 2485 12.5 0.186 0.189 79.722 80.495 qs_scf_new_mos 116 7.6 0.001 0.001 80.024 80.327 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.023 80.326 ot_scf_mini 116 9.6 0.003 0.004 75.571 75.859 multiply_cannon 2485 13.5 0.553 0.594 55.100 58.687 multiply_cannon_loop 2485 14.5 1.166 1.197 51.385 53.221 init_scf_loop 11 6.9 0.000 0.000 46.807 46.808 prepare_preconditioner 11 7.9 0.000 0.000 42.739 42.762 make_preconditioner 11 8.9 0.000 0.000 42.739 42.762 ot_mini 116 10.6 0.001 0.001 42.079 42.360 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.124 41.223 multiply_cannon_multrec 29820 15.5 14.027 19.315 26.089 30.853 rebuild_ks_matrix 127 8.3 0.001 0.001 28.689 29.026 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.021 28.688 29.025 mp_waitall_1 152434 16.5 17.658 27.057 17.658 27.057 qs_ks_update_qs_env 127 7.6 0.001 0.001 25.903 26.210 qs_ot_get_derivative 116 11.6 0.002 0.002 22.590 22.881 make_m2s 4970 13.5 0.096 0.100 20.296 21.434 make_images 4970 14.5 1.953 2.286 19.996 21.136 qs_ot_get_p 127 10.4 0.001 0.001 19.770 20.067 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.864 19.450 apply_single 127 13.6 0.001 0.001 18.863 19.450 ot_diis_step 116 11.6 0.018 0.021 19.374 19.376 cp_fm_upper_to_full 104 14.7 11.238 16.671 11.238 16.671 cp_fm_cholesky_invert 11 10.9 16.229 16.238 16.229 16.238 qs_ot_p2m_diag 82 11.4 0.339 0.386 15.680 15.731 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.444 14.867 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.409 14.410 sum_up_and_integrate 127 10.3 0.140 0.154 13.861 13.892 integrate_v_rspace 127 11.3 0.004 0.004 13.721 13.757 dbcsr_complete_redistribute 393 12.7 1.513 1.629 9.239 13.031 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.911 12.942 calculate_rho_elec 127 8.7 0.174 0.189 12.910 12.941 multiply_cannon_sync_h2d 29820 15.5 11.663 12.666 11.663 12.666 make_images_data 4970 15.5 0.064 0.068 11.016 12.600 dbcsr_mm_accdrv_process 61748 16.2 7.399 8.229 11.634 12.176 hybrid_alltoall_any 5155 16.4 0.524 2.195 9.826 11.710 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.839 11.627 init_scf_run 11 5.9 0.000 0.001 11.441 11.442 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.440 11.441 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.364 11.367 cp_fm_redistribute_end 82 14.4 1.961 11.287 1.977 11.291 cp_fm_diag_elpa_base 82 14.4 8.697 10.666 9.281 11.145 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.593 10.299 mp_alltoall_i22 712 14.1 5.691 9.596 5.691 9.596 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.234 9.439 grid_integrate_task_list 127 12.3 7.434 7.848 7.434 7.848 pw_transfer 1535 11.6 0.084 0.096 7.647 7.724 cp_fm_cholesky_decompose 22 10.9 7.575 7.681 7.575 7.681 wfi_extrapolate 11 7.9 0.001 0.004 7.582 7.584 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.424 7.506 density_rs2pw 127 9.7 0.005 0.006 6.122 6.663 fft_wrap_pw1pw2_140 519 13.2 0.478 0.490 6.561 6.661 multiply_cannon_metrocomm4 24850 15.5 0.074 0.083 2.763 6.597 mp_irecv_dv 75445 16.2 2.620 6.331 2.620 6.331 calculate_dm_sparse 127 9.5 0.001 0.001 6.206 6.277 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.155 6.199 fft3d_ps 1281 14.7 2.774 2.840 5.668 5.732 mp_alltoall_d11v 2401 14.1 4.891 5.510 4.891 5.510 grid_collocate_task_list 127 9.7 5.160 5.490 5.160 5.490 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.096 5.175 rs_pw_transfer 1038 11.9 0.013 0.015 4.538 5.011 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.491 4.574 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.400 4.405 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.164 4.212 potential_pw2rs 127 12.3 0.023 0.023 4.182 4.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.880000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.818182, yerr=19.784375 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 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 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 5.910792E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 1978768 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.510232E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243264 MPI messages size (bytes): total size 1.342058E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.516879E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115488 60548972544 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592540656 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9025 51. MP_Alltoall 9734 793691. MP_ISend 40500 2096702. MP_IRecv 40500 2095807. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57658. MP_Allreduce 11099 1171. MP_Sync 88 MP_Alltoall 1724 18848005. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.031 172.718 172.719 qs_mol_dyn_low 1 2.0 0.003 0.003 171.968 171.980 qs_forces 11 3.9 0.003 0.003 170.026 170.035 qs_energies 11 4.9 0.002 0.002 162.732 162.742 scf_env_do_scf 11 5.9 0.001 0.001 145.514 145.526 velocity_verlet 10 3.0 0.010 0.012 113.627 113.746 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 110.061 110.062 dbcsr_multiply_generic 2534 12.6 0.180 0.186 74.442 74.850 qs_scf_new_mos 118 7.6 0.001 0.001 74.351 74.424 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.351 74.424 ot_scf_mini 118 9.6 0.004 0.004 69.912 69.984 multiply_cannon 2534 13.6 0.590 0.627 54.835 59.075 multiply_cannon_loop 2534 14.6 0.454 0.463 50.204 51.035 ot_mini 118 10.6 0.001 0.001 39.672 39.739 init_scf_loop 11 6.9 0.000 0.000 35.301 35.302 mp_waitall_1 130986 16.6 25.753 33.452 25.753 33.452 prepare_preconditioner 11 7.9 0.000 0.000 31.485 31.517 make_preconditioner 11 8.9 0.000 0.000 31.485 31.516 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.328 29.625 rebuild_ks_matrix 129 8.3 0.001 0.001 28.599 28.700 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 28.599 28.700 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.139 26.231 multiply_cannon_multrec 10136 15.6 10.515 14.710 17.960 22.190 ot_diis_step 118 11.6 0.020 0.021 19.911 19.912 qs_ot_get_derivative 118 11.6 0.002 0.002 19.692 19.763 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.461 19.750 apply_single 129 13.6 0.001 0.001 19.460 19.750 multiply_cannon_metrocomm3 10136 15.6 0.022 0.023 12.371 19.573 make_m2s 5068 13.6 0.068 0.072 16.009 18.001 cp_fm_cholesky_invert 11 10.9 17.872 17.878 17.872 17.878 make_images 5068 14.6 2.344 2.928 15.703 17.696 qs_ot_get_p 129 10.4 0.001 0.001 17.355 17.455 sum_up_and_integrate 129 10.3 0.182 0.192 14.107 14.155 integrate_v_rspace 129 11.3 0.004 0.004 13.924 13.982 qs_ot_p2m_diag 84 11.4 0.502 0.508 13.652 13.666 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.129 13.154 calculate_rho_elec 129 8.7 0.260 0.271 13.129 13.154 multiply_cannon_sync_h2d 10136 15.6 11.740 12.601 11.740 12.601 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.499 12.500 make_images_data 5068 15.6 0.054 0.061 9.638 12.239 hybrid_alltoall_any 5255 16.5 0.815 3.543 9.424 11.900 init_scf_run 11 5.9 0.000 0.001 10.448 10.448 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.447 10.448 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.477 9.484 cp_fm_diag_elpa_base 84 14.4 9.223 9.298 9.468 9.475 grid_integrate_task_list 129 12.3 7.821 8.145 7.821 8.145 cp_fm_cholesky_decompose 22 10.9 7.944 8.088 7.944 8.088 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.933 7.983 pw_transfer 1559 11.6 0.084 0.090 7.763 7.776 dbcsr_mm_accdrv_process 20954 16.1 2.617 3.428 7.067 7.695 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.541 7.559 multiply_cannon_metrocomm1 10136 15.6 0.030 0.030 4.302 7.483 wfi_extrapolate 11 7.9 0.001 0.001 7.217 7.217 mp_allgather_i34 2534 14.6 2.810 6.824 2.810 6.824 fft_wrap_pw1pw2_140 527 13.2 0.508 0.526 6.642 6.663 calculate_dm_sparse 129 9.5 0.001 0.001 6.319 6.410 density_rs2pw 129 9.7 0.005 0.006 5.907 6.168 grid_collocate_task_list 129 9.7 5.525 5.865 5.525 5.865 fft3d_ps 1301 14.7 2.746 2.818 5.679 5.715 dbcsr_complete_redistribute 397 12.7 2.120 2.221 5.268 5.614 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.235 5.251 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.218 5.219 mp_alltoall_d11v 2429 14.1 4.765 5.104 4.765 5.104 multiply_cannon_metrocomm4 7602 15.6 0.024 0.027 1.861 4.929 mp_irecv_dv 29142 15.9 1.824 4.849 1.824 4.849 rs_pw_transfer 1054 12.0 0.013 0.013 4.030 4.305 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.158 4.197 potential_pw2rs 129 12.3 0.026 0.027 4.068 4.080 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.575 3.869 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.454 3.783 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.705 3.736 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.544 3.596 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.450 3.470 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.719000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1415.636364, yerr=44.926754 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 11.785520E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.043049E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591885696 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 58831. MP_Allreduce 11057 1512. MP_Sync 87 MP_Alltoall 1724 36993717. MP_ISendRecv 3612 218624. MP_Wait 11682 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.083 290.748 290.749 qs_mol_dyn_low 1 2.0 0.003 0.003 290.172 290.184 qs_forces 11 3.9 0.003 0.003 290.076 290.079 qs_energies 11 4.9 0.002 0.002 281.447 281.454 scf_env_do_scf 11 5.9 0.001 0.001 259.218 259.233 velocity_verlet 10 3.0 0.004 0.005 209.704 209.711 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 134.144 134.145 init_scf_loop 11 6.9 0.000 0.000 124.824 124.827 prepare_preconditioner 11 7.9 0.000 0.000 120.189 120.223 make_preconditioner 11 8.9 0.000 0.000 120.189 120.223 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.885 117.339 qs_scf_new_mos 118 7.6 0.001 0.001 91.867 92.037 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.866 92.036 ot_scf_mini 118 9.6 0.004 0.004 86.987 87.086 dbcsr_multiply_generic 2527 12.6 0.212 0.218 84.702 85.498 cp_fm_upper_to_full 105 14.8 53.092 76.343 53.092 76.343 multiply_cannon 2527 13.6 0.701 0.735 59.818 60.580 multiply_cannon_loop 2527 14.6 0.478 0.488 56.056 57.874 ot_mini 118 10.6 0.001 0.001 45.020 45.142 dbcsr_complete_redistribute 395 12.7 4.006 4.058 29.917 43.094 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.552 39.697 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.256 37.247 mp_alltoall_i22 718 14.1 22.085 35.059 22.085 35.059 rebuild_ks_matrix 129 8.3 0.001 0.001 33.740 33.871 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 33.740 33.870 cp_fm_cholesky_invert 11 10.9 33.609 33.615 33.609 33.615 mp_waitall_1 106306 16.7 28.781 32.908 28.781 32.908 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.516 31.638 qs_ot_get_p 129 10.4 0.001 0.001 26.290 26.402 qs_ot_get_derivative 118 11.6 0.002 0.002 24.401 24.509 qs_ot_p2m_diag 83 11.4 0.878 0.884 22.124 22.156 multiply_cannon_metrocomm3 10108 15.6 0.023 0.023 19.205 21.108 make_m2s 5054 13.6 0.078 0.082 20.001 20.999 ot_diis_step 118 11.6 0.023 0.023 20.584 20.584 make_images 5054 14.6 3.790 3.917 19.521 20.523 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.383 20.384 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.661 20.017 apply_single 129 13.6 0.001 0.001 19.661 20.017 multiply_cannon_multrec 10108 15.6 10.542 12.363 18.354 18.515 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.184 17.186 cp_fm_diag_elpa_base 83 14.4 12.827 14.399 17.180 17.182 sum_up_and_integrate 129 10.3 0.324 0.326 15.826 15.925 multiply_cannon_sync_h2d 10108 15.6 15.773 15.790 15.773 15.790 integrate_v_rspace 129 11.3 0.004 0.004 15.501 15.600 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.980 14.994 calculate_rho_elec 129 8.7 0.487 0.487 14.980 14.993 hybrid_alltoall_any 5240 16.5 1.316 3.076 10.827 12.541 make_images_data 5054 15.6 0.061 0.065 10.677 12.454 init_scf_run 11 5.9 0.000 0.001 12.278 12.279 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.278 12.278 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.504 9.589 dbcsr_mm_accdrv_process 20926 16.1 3.853 5.567 7.574 9.492 cp_fm_cholesky_decompose 22 10.9 8.900 8.929 8.900 8.929 grid_integrate_task_list 129 12.3 8.620 8.795 8.620 8.795 wfi_extrapolate 11 7.9 0.001 0.001 8.588 8.588 pw_transfer 1559 11.6 0.091 0.092 8.298 8.306 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.063 8.072 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 7.990 7.991 calculate_dm_sparse 129 9.5 0.001 0.001 7.131 7.219 fft_wrap_pw1pw2_140 527 13.2 0.544 0.546 7.121 7.132 mp_alltoall_d11v 2423 14.1 6.897 7.036 6.897 7.036 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.448 6.508 grid_collocate_task_list 129 9.7 6.386 6.419 6.386 6.419 fft3d_ps 1301 14.7 2.777 2.784 6.086 6.097 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.022 6.071 density_rs2pw 129 9.7 0.005 0.005 6.001 6.038 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.749000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2689.818182, yerr=182.829189 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 1.260171E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6799628. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 84.774 84.775 qs_energies 1 2.0 0.000 0.000 84.360 84.374 ls_scf 1 3.0 0.000 0.000 83.452 83.466 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.535 72.666 multiply_cannon 111 7.7 0.017 0.020 55.936 57.108 multiply_cannon_loop 111 8.7 0.212 0.228 52.560 53.652 ls_scf_main 1 4.0 0.000 0.000 52.207 52.219 density_matrix_trs4 2 5.0 0.002 0.003 46.696 46.753 ls_scf_init_scf 1 4.0 0.000 0.000 28.188 28.200 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.079 27.136 mp_waitall_1 11316 10.9 22.567 25.215 22.567 25.215 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.994 25.007 multiply_cannon_multrec 2664 9.7 8.201 8.991 15.529 17.311 multiply_cannon_sync_h2d 2664 9.7 13.544 15.471 13.544 15.471 make_m2s 222 7.7 0.009 0.012 13.056 13.509 make_images 222 8.7 0.102 0.112 13.034 13.488 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.781 12.515 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.492 8.488 make_images_data 222 9.7 0.005 0.006 7.617 8.164 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.613 6.946 7.978 hybrid_alltoall_any 227 10.6 0.219 1.856 6.558 7.659 dbcsr_mm_accdrv_process_sort 4760 11.4 6.238 7.203 6.238 7.203 calculate_norms 4752 9.8 5.530 6.321 5.530 6.321 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.068 5.224 mp_sum_l 807 5.4 2.996 4.733 2.996 4.733 make_images_sizes 222 9.7 0.000 0.000 0.693 3.854 mp_alltoall_i44 222 10.7 0.692 3.854 0.692 3.854 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.215 3.381 arnoldi_extremal 4 6.8 0.000 0.000 3.239 3.266 arnoldi_normal_ev 4 7.8 0.001 0.002 3.239 3.266 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.077 3.233 mp_irecv_dv 6231 10.9 2.060 3.212 2.060 3.212 build_subspace 16 8.4 0.009 0.012 3.142 3.144 ls_scf_post 1 4.0 0.000 0.000 3.056 3.070 ls_scf_store_result 1 5.0 0.000 0.000 2.883 2.917 dbcsr_special_finalize 555 9.7 0.005 0.006 2.380 2.756 dbcsr_merge_single_wm 555 10.7 0.447 0.596 2.371 2.747 make_images_pack 222 9.7 2.216 2.646 2.218 2.647 dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.309 2.547 dbcsr_sort_data 658 11.4 2.181 2.511 2.181 2.511 dbcsr_matrix_vector_mult_local 304 10.0 2.061 2.448 2.063 2.450 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.239 2.299 buffer_matrices_ensure_size 222 8.7 1.752 2.128 1.752 2.128 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.777 1.789 rebuild_ks_matrix 3 7.3 0.000 0.000 1.767 1.779 qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.023 1.767 1.779 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.775000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 2.097799E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.075 91.224 91.225 qs_energies 1 2.0 0.000 0.000 90.337 90.343 ls_scf 1 3.0 0.002 0.019 89.030 89.036 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.178 75.508 multiply_cannon 111 7.7 0.029 0.042 53.292 57.128 ls_scf_main 1 4.0 0.000 0.001 54.658 54.668 multiply_cannon_loop 111 8.7 0.117 0.124 50.044 53.513 density_matrix_trs4 2 5.0 0.002 0.003 49.012 49.229 ls_scf_init_scf 1 4.0 0.000 0.001 30.783 30.784 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.667 29.747 mp_waitall_1 9246 10.9 20.765 29.700 20.765 29.700 multiply_cannon_multrec 1332 9.7 13.254 16.906 22.526 27.290 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.263 27.276 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.630 20.628 make_m2s 222 7.7 0.008 0.009 15.133 15.792 make_images 222 8.7 1.587 1.987 15.103 15.762 dbcsr_mm_accdrv_process 4041 10.4 0.277 0.455 8.874 10.484 dbcsr_mm_accdrv_process_sort 4041 11.4 8.464 10.030 8.464 10.030 make_images_data 222 9.7 0.004 0.005 8.557 9.427 hybrid_alltoall_any 227 10.6 0.526 2.502 8.002 8.873 mp_sum_l 807 5.4 5.467 8.664 5.467 8.664 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.229 7.706 mp_irecv_dv 3311 11.0 3.208 7.654 3.208 7.654 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.194 6.868 calculate_norms 2376 9.8 6.017 6.784 6.017 6.784 multiply_cannon_sync_h2d 1332 9.7 4.834 6.168 4.834 6.168 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.085 5.270 arnoldi_extremal 4 6.8 0.000 0.002 4.618 4.640 arnoldi_normal_ev 4 7.8 0.001 0.005 4.618 4.640 build_subspace 16 8.4 0.014 0.021 4.365 4.369 ls_scf_post 1 4.0 0.001 0.008 3.586 3.594 ls_scf_store_result 1 5.0 0.000 0.000 3.261 3.412 dbcsr_matrix_vector_mult 304 9.0 0.005 0.018 3.121 3.346 dbcsr_matrix_vector_mult_local 304 10.0 2.733 3.214 2.735 3.216 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.216 2.785 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.487 2.576 make_images_pack 222 9.7 2.041 2.423 2.044 2.426 mp_allgather_i34 111 8.7 0.938 2.280 0.938 2.280 dbcsr_sort_data 436 11.2 1.845 2.081 1.845 2.081 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.225000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 2.701586E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.085 0.282 94.923 94.938 qs_energies 1 2.0 0.000 0.000 93.914 93.948 ls_scf 1 3.0 0.003 0.023 92.507 92.529 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.190 77.528 ls_scf_main 1 4.0 0.001 0.012 57.549 57.564 multiply_cannon 111 7.7 0.044 0.117 53.430 57.184 multiply_cannon_loop 111 8.7 0.101 0.108 49.880 54.109 density_matrix_trs4 2 5.0 0.002 0.003 51.626 51.835 mp_waitall_1 7374 11.0 23.832 34.248 23.832 34.248 ls_scf_init_scf 1 4.0 0.000 0.001 31.375 31.380 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.091 30.207 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.486 27.499 multiply_cannon_multrec 888 9.7 12.670 15.365 21.306 24.692 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.973 23.564 make_m2s 222 7.7 0.007 0.008 16.963 18.164 make_images 222 8.7 1.977 2.293 16.925 18.124 hybrid_alltoall_any 227 10.6 0.624 2.872 9.230 10.644 make_images_data 222 9.7 0.004 0.005 9.601 10.620 dbcsr_mm_accdrv_process 3754 10.4 0.278 0.499 8.158 9.331 mp_sum_l 807 5.4 5.415 8.919 5.415 8.919 dbcsr_mm_accdrv_process_sort 3754 11.4 7.717 8.879 7.717 8.879 multiply_cannon_sync_h2d 888 9.7 6.094 7.996 6.094 7.996 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.503 6.972 mp_irecv_dv 2335 11.1 2.487 6.908 2.487 6.908 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.879 6.866 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.053 6.786 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.138 5.335 arnoldi_extremal 4 6.8 0.000 0.002 5.090 5.107 arnoldi_normal_ev 4 7.8 0.001 0.005 5.089 5.107 build_subspace 16 8.4 0.014 0.021 4.775 4.786 calculate_norms 1584 9.8 4.272 4.601 4.272 4.601 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.440 3.753 mp_allgather_i34 111 8.7 1.382 3.721 1.382 3.721 ls_scf_post 1 4.0 0.003 0.023 3.580 3.599 dbcsr_matrix_vector_mult_local 304 10.0 3.010 3.575 3.012 3.577 ls_scf_store_result 1 5.0 0.000 0.000 3.301 3.404 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.737 2.835 make_images_sizes 222 9.7 0.000 0.000 1.028 2.234 mp_alltoall_i44 222 10.7 1.027 2.233 1.027 2.233 make_images_pack 222 9.7 1.816 2.141 1.819 2.144 dbcsr_sort_data 325 11.1 1.882 2.136 1.882 2.136 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.947 1.952 rebuild_ks_matrix 3 7.3 0.000 0.000 1.928 1.933 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.022 1.928 1.933 dbcsr_data_release 9322 10.9 1.317 1.916 1.317 1.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.938000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2195.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 3.319771E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.054 97.396 97.398 qs_energies 1 2.0 0.000 0.000 96.777 96.782 ls_scf 1 3.0 0.000 0.003 95.113 95.118 dbcsr_multiply_generic 111 6.7 0.018 0.019 78.808 79.064 ls_scf_main 1 4.0 0.000 0.002 58.462 58.464 multiply_cannon 111 7.7 0.067 0.154 52.130 57.031 density_matrix_trs4 2 5.0 0.002 0.003 52.456 52.577 multiply_cannon_loop 111 8.7 0.115 0.127 46.998 50.300 ls_scf_init_scf 1 4.0 0.000 0.001 33.397 33.399 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.235 32.316 mp_waitall_1 6438 11.0 22.457 29.458 22.457 29.458 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.005 29.295 29.308 multiply_cannon_multrec 1332 9.7 14.357 17.703 22.478 25.974 make_m2s 222 7.7 0.008 0.009 20.892 22.352 make_images 222 8.7 3.159 3.630 20.840 22.303 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.238 16.995 make_images_data 222 9.7 0.004 0.005 11.551 13.132 hybrid_alltoall_any 227 10.6 0.805 3.804 10.871 12.898 dbcsr_mm_accdrv_process 3641 10.4 0.256 0.786 7.756 9.199 dbcsr_mm_accdrv_process_sort 3641 11.4 7.164 8.636 7.164 8.636 mp_sum_l 807 5.4 4.186 7.628 4.186 7.628 multiply_cannon_sync_h2d 1332 9.7 5.547 6.140 5.547 6.140 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.096 5.987 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.160 5.985 mp_irecv_dv 3229 10.9 2.073 5.914 2.073 5.914 arnoldi_extremal 4 6.8 0.004 0.024 5.343 5.357 arnoldi_normal_ev 4 7.8 0.006 0.021 5.339 5.357 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.959 5.127 build_subspace 16 8.4 0.015 0.021 4.927 4.950 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.505 4.876 mp_allgather_i34 111 8.7 2.239 4.635 2.239 4.635 calculate_norms 2376 9.8 4.184 4.557 4.184 4.557 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.613 3.913 dbcsr_matrix_vector_mult_local 304 10.0 3.175 3.676 3.177 3.677 dbcsr_sort_data 658 11.4 3.047 3.381 3.047 3.381 ls_scf_post 1 4.0 0.000 0.002 3.254 3.260 dbcsr_special_finalize 555 9.7 0.006 0.007 2.785 3.193 dbcsr_merge_single_wm 555 10.7 0.533 0.664 2.776 3.185 ls_scf_store_result 1 5.0 0.000 0.000 2.993 3.059 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.867 2.926 dbcsr_data_release 10477 10.7 1.611 2.442 1.611 2.442 dbcsr_finalize 304 7.8 0.050 0.062 1.818 1.997 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.398000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2771.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 4.630655E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.057 101.957 101.958 qs_energies 1 2.0 0.000 0.000 101.196 101.203 ls_scf 1 3.0 0.000 0.000 99.294 99.299 dbcsr_multiply_generic 111 6.7 0.018 0.019 81.032 81.253 multiply_cannon 111 7.7 0.085 0.135 57.779 63.258 ls_scf_main 1 4.0 0.000 0.000 61.899 61.899 multiply_cannon_loop 111 8.7 0.069 0.076 53.204 55.827 density_matrix_trs4 2 5.0 0.002 0.003 54.917 55.011 ls_scf_init_scf 1 4.0 0.000 0.000 33.835 33.839 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.678 32.709 mp_waitall_1 5481 11.0 27.315 32.538 27.315 32.538 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.068 28.082 multiply_cannon_multrec 444 9.7 14.036 17.321 22.443 24.335 make_m2s 222 7.7 0.006 0.007 17.640 20.170 make_images 222 8.7 3.747 4.450 17.576 20.108 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.592 18.501 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.753 15.812 make_images_data 222 9.7 0.003 0.004 9.774 12.295 hybrid_alltoall_any 227 10.6 0.793 3.772 9.481 12.165 dbcsr_mm_accdrv_process 3003 10.4 0.326 1.202 8.101 10.259 mp_sum_l 807 5.4 3.634 7.993 3.634 7.993 multiply_cannon_sync_h2d 444 9.7 6.553 7.691 6.553 7.691 dbcsr_mm_accdrv_process_sort 3003 11.4 6.426 7.537 6.426 7.537 apply_matrix_preconditioner 6 5.3 0.000 0.000 7.018 7.129 mp_allgather_i34 111 8.7 2.779 7.021 2.779 7.021 arnoldi_extremal 4 6.8 0.000 0.000 5.851 5.868 arnoldi_normal_ev 4 7.8 0.001 0.004 5.851 5.868 build_subspace 16 8.4 0.015 0.020 5.462 5.471 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.438 4.588 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.175 4.366 dbcsr_matrix_vector_mult_local 304 10.0 3.686 4.158 3.688 4.160 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.659 3.815 mp_irecv_dv 1241 11.2 1.639 3.772 1.639 3.772 calculate_norms 792 9.8 3.560 3.733 3.560 3.733 ls_scf_post 1 4.0 0.000 0.000 3.560 3.567 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.388 3.483 ls_scf_store_result 1 5.0 0.000 0.000 3.351 3.383 make_images_sizes 222 9.7 0.000 0.000 1.178 3.339 mp_alltoall_i44 222 10.7 1.178 3.339 1.178 3.339 jit_kernel_multiply 1 12.1 1.350 2.646 1.350 2.646 dbcsr_finalize 304 7.8 0.062 0.078 2.209 2.273 dbcsr_merge_all 275 8.9 0.477 0.537 2.057 2.100 dbcsr_data_release 10123 10.8 1.349 2.052 1.349 2.052 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=101.958000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3680.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/454c28448ad2f11fb8d3fa0aeb0a8fa209172190_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 8.777654E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.081 0.123 111.515 111.516 qs_energies 1 2.0 0.000 0.000 109.956 109.971 ls_scf 1 3.0 0.000 0.000 107.044 107.058 dbcsr_multiply_generic 111 6.7 0.023 0.028 81.200 81.314 ls_scf_main 1 4.0 0.000 0.000 66.150 66.151 density_matrix_trs4 2 5.0 0.002 0.003 57.283 57.334 multiply_cannon 111 7.7 0.146 0.177 53.564 55.557 multiply_cannon_loop 111 8.7 0.067 0.070 50.043 50.883 ls_scf_init_scf 1 4.0 0.000 0.000 37.200 37.202 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.804 35.823 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.639 30.653 mp_waitall_1 4569 11.1 24.475 28.684 24.475 28.684 multiply_cannon_multrec 444 9.7 17.967 18.783 23.898 25.153 make_m2s 222 7.7 0.007 0.007 23.991 25.009 make_images 222 8.7 4.608 4.988 23.882 24.898 hybrid_alltoall_any 227 10.6 1.663 3.625 12.979 15.687 make_images_data 222 9.7 0.003 0.004 13.193 15.610 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 12.167 14.257 multiply_cannon_sync_h2d 444 9.7 8.848 8.897 8.848 8.897 apply_matrix_preconditioner 6 5.3 0.000 0.000 7.359 7.610 arnoldi_extremal 4 6.8 0.000 0.000 7.375 7.392 arnoldi_normal_ev 4 7.8 0.002 0.009 7.374 7.392 dbcsr_mm_accdrv_process 1814 10.4 0.266 1.160 5.758 6.952 build_subspace 16 8.4 0.026 0.036 6.819 6.835 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.446 5.615 dbcsr_matrix_vector_mult_local 304 10.0 5.030 5.336 5.032 5.339 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.823 4.911 dbcsr_mm_accdrv_process_sort 1814 11.4 4.146 4.274 4.146 4.274 ls_scf_post 1 4.0 0.000 0.000 3.694 3.708 mp_allgather_i34 111 8.7 1.138 3.586 1.138 3.586 make_images_sizes 222 9.7 0.000 0.000 1.426 3.482 mp_alltoall_i44 222 10.7 1.426 3.481 1.426 3.481 ls_scf_store_result 1 5.0 0.000 0.000 3.444 3.456 calculate_norms 792 9.8 3.239 3.284 3.239 3.284 dbcsr_finalize 304 7.8 0.082 0.090 3.093 3.148 dbcsr_complete_redistribute 5 7.6 1.442 1.478 2.791 2.923 dbcsr_merge_all 275 8.9 0.894 0.921 2.877 2.920 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.882 2.882 dbcsr_data_release 12724 10.6 2.325 2.843 2.325 2.843 multiply_cannon_metrocomm1 444 9.7 0.001 0.001 0.819 2.801 jit_kernel_multiply 1 12.5 1.345 2.585 1.345 2.585 matrix_ls_to_qs 2 6.0 0.000 0.000 2.428 2.577 dbcsr_sort_data 325 11.1 2.443 2.501 2.443 2.501 dbcsr_new_transposed 4 7.5 0.243 0.251 2.272 2.288 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=111.516000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6881.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 454c28448ad2f11fb8d3fa0aeb0a8fa209172190 Summary: empty Status: OK