=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 556e6c8915a00487f3d8940ac2d8b381725bbdbf ################# 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/01 job id: 41531099 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/02 job id: 41531100 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/03 job id: 41531101 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/04 job id: 41531102 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/05 job id: 41531103 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/06 job id: 41531104 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/07 job id: 41531105 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/08 job id: 41531106 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/09 job id: 41531107 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/10 job id: 41531108 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/11 job id: 41531109 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/12 job id: 41531110 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/13 job id: 41531111 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/14 job id: 41531113 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/15 job id: 41531114 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/16 job id: 41531115 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/17 job id: 41531116 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/18 job id: 41531117 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/19 job id: 41531118 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/20 job id: 41531119 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/21 job id: 41531120 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/22 job id: 41531121 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/23 job id: 41531122 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/24 job id: 41531124 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/25 job id: 41531125 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/26 job id: 41531126 --- 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 0.038 137.441 137.442 farming_run 1 2.0 136.740 136.742 137.407 137.411 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.441034E+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 0.012 0.025 117.887 117.887 qs_energies 1 2.0 0.000 0.000 117.524 117.526 mp2_main 1 3.0 0.000 0.000 115.473 115.475 mp2_gpw_main 1 4.0 0.061 0.122 114.528 114.530 mp2_ri_gpw_compute_in 1 5.0 0.172 0.183 95.528 95.744 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 56.388 56.561 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.172 42.723 47.850 get_2c_integrals 1 6.0 0.000 0.000 38.349 39.001 integrate_v_rspace 273 8.0 0.436 0.463 25.289 30.202 pw_transfer 6555 10.6 0.373 0.401 27.627 28.065 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 26.258 26.549 grid_integrate_task_list 273 9.0 21.054 26.487 21.054 26.487 fft_wrap_pw1pw2_100 2178 12.4 1.211 1.431 23.821 24.109 compute_2c_integrals 1 7.0 0.002 0.003 20.369 20.412 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.685 20.053 mp2_eri_2c_integrate_gpw 1 9.0 2.366 2.430 19.682 20.049 rpa_ri_compute_en 1 5.0 0.000 0.000 18.847 19.060 cp_fm_cholesky_decompose 12 8.2 18.063 18.730 18.063 18.730 cholesky_decomp 1 7.0 0.000 0.000 16.823 17.417 fft3d_s 5443 13.4 16.332 16.806 16.353 16.827 ao_to_mo_and_store_B_mult_1 272 7.0 10.845 15.575 10.845 15.575 calculate_wavefunction 272 8.0 5.435 5.581 12.654 13.264 rpa_num_int 1 6.0 0.000 0.000 10.798 10.798 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.679 10.798 calc_potential_gpw 544 9.5 0.005 0.006 9.670 9.993 calc_mat_Q 8 8.0 0.000 0.000 9.387 9.492 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.966 9.209 contract_S_to_Q 8 9.0 0.000 0.000 8.808 8.913 potential_pw2rs 545 10.0 0.107 0.111 7.768 8.465 parallel_gemm_fm 14 9.1 0.000 0.000 8.381 8.457 parallel_gemm_fm_cosma 14 10.1 8.381 8.457 8.381 8.457 create_integ_mat 1 6.0 0.022 0.028 7.781 7.782 collocate_single_gaussian 272 10.0 0.039 0.042 7.528 7.732 array2fm 1 7.0 0.000 0.000 6.705 7.228 pw_scatter_s 2720 13.7 4.406 4.553 4.406 4.553 pw_gather_s 2722 13.2 3.943 4.387 3.943 4.387 pw_poisson_solve 545 10.5 2.487 2.548 3.564 3.719 array2fm_buffer_send 1 8.0 3.009 3.161 3.009 3.161 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=114.527975, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2713.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 0.031 0.042 402.539 402.540 farming_run 1 2.0 401.658 401.661 402.480 402.484 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.225966E+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 15955361. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.055 210.502 210.503 qs_energies 1 2.0 0.000 0.000 210.187 210.236 scf_env_do_scf 1 3.0 0.000 0.000 106.107 106.107 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.134 105.142 rebuild_ks_matrix 4 6.0 0.000 0.000 105.133 105.141 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 105.133 105.141 hfx_ks_matrix 4 8.0 0.001 0.001 104.733 104.736 integrate_four_center 4 9.0 0.144 0.461 104.733 104.736 mp2_main 1 3.0 0.000 0.000 103.786 103.836 mp2_gpw_main 1 4.0 0.032 0.047 102.781 102.835 integrate_four_center_main 4 10.0 0.132 0.643 96.879 99.035 integrate_four_center_bin 262 11.0 96.747 98.783 96.747 98.783 init_scf_loop 1 4.0 0.000 0.000 92.027 92.027 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 75.832 76.873 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.906 55.947 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.159 42.645 47.644 integrate_v_rspace 95 8.0 0.397 0.572 28.603 33.426 pw_transfer 2240 10.6 0.144 0.165 30.219 30.732 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 29.194 29.692 ao_to_mo_and_store_B_mult_1 91 7.0 10.578 29.129 10.578 29.129 grid_integrate_task_list 95 9.0 23.857 28.892 23.857 28.892 mp2_ri_gpw_compute_en 1 5.0 0.090 0.141 26.797 28.497 fft_wrap_pw1pw2_100 730 12.4 1.297 1.429 26.911 27.357 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.888 25.085 25.095 get_2c_integrals 1 6.0 0.000 0.000 20.830 20.862 compute_2c_integrals 1 7.0 0.010 0.027 19.805 19.810 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 19.388 19.656 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.833 19.387 19.654 fft3d_s 1823 13.4 18.546 18.862 18.559 18.875 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.078 14.078 calculate_wavefunction 91 8.0 2.028 2.068 9.804 10.082 potential_pw2rs 186 10.0 0.033 0.034 8.781 9.494 mp2_ri_gpw_compute_en_expansio 172 7.0 0.553 0.576 8.865 9.209 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.693 9.149 calc_potential_gpw 182 9.5 0.002 0.002 8.628 8.888 local_gemm 172 8.0 8.311 8.655 8.311 8.655 mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.526 7.994 8.571 collocate_single_gaussian 91 10.0 0.016 0.019 7.960 8.273 mp_sendrecv_dm3 2068 8.0 6.019 6.572 6.019 6.572 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.410 6.338 6.410 pw_gather_s 912 13.2 5.007 5.582 5.007 5.582 mp_sync 38 10.4 2.558 4.906 2.558 4.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.743462, 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 450.265088E+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 0.048 0.075 51.232 51.244 qs_mol_dyn_low 1 2.0 0.003 0.003 50.812 50.820 qs_forces 11 3.9 0.002 0.002 50.348 50.352 qs_energies 11 4.9 0.002 0.003 48.865 48.877 scf_env_do_scf 11 5.9 0.001 0.001 42.521 42.522 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 40.437 40.438 dbcsr_multiply_generic 2286 12.5 0.092 0.097 32.564 32.980 qs_scf_new_mos 108 7.5 0.000 0.001 30.373 30.672 qs_scf_loop_do_ot 108 8.5 0.000 0.000 30.373 30.671 ot_scf_mini 108 9.5 0.002 0.002 28.772 28.946 multiply_cannon 2286 13.5 0.187 0.192 25.984 27.614 multiply_cannon_loop 2286 14.5 1.504 1.593 25.280 26.897 velocity_verlet 10 3.0 0.001 0.001 25.293 25.298 ot_mini 108 10.5 0.001 0.001 18.393 18.632 qs_ot_get_derivative 108 11.5 0.001 0.001 15.463 15.641 mp_waitall_1 267858 16.1 8.197 14.377 8.197 14.377 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 5.786 12.872 multiply_cannon_multrec 54864 15.5 4.225 6.717 7.950 11.515 rebuild_ks_matrix 119 8.3 0.000 0.000 7.956 8.085 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.956 8.085 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.010 7.131 multiply_cannon_sync_h2d 54864 15.5 5.925 6.618 5.925 6.618 qs_ot_get_p 119 10.4 0.001 0.001 5.900 6.185 mp_sum_l 7207 12.9 4.639 6.133 4.639 6.133 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.321 5.750 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.055 5.159 dbcsr_mm_accdrv_process 76910 16.1 1.193 1.864 3.646 5.105 init_scf_run 11 5.9 0.000 0.001 5.081 5.081 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.080 5.081 sum_up_and_integrate 119 10.3 0.008 0.010 4.612 4.618 integrate_v_rspace 119 11.3 0.002 0.002 4.604 4.611 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.073 4.219 calculate_rho_elec 119 8.7 0.011 0.016 4.073 4.219 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.302 3.342 jit_kernel_multiply 13 15.8 2.391 3.172 2.391 3.172 calculate_dm_sparse 119 9.5 0.000 0.000 2.988 3.144 rs_pw_transfer 974 11.9 0.012 0.013 3.003 3.112 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.892 3.096 apply_single 119 13.6 0.000 0.000 2.892 3.096 calculate_first_density_matrix 1 7.0 0.000 0.000 2.950 2.956 multiply_cannon_metrocomm1 54864 15.5 0.053 0.060 1.586 2.717 ot_diis_step 108 11.5 0.006 0.006 2.680 2.681 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.555 2.555 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.545 2.547 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.278 2.357 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.301 2.351 density_rs2pw 119 9.7 0.003 0.004 2.230 2.342 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.333 2.334 cp_fm_redistribute_end 50 14.0 2.120 2.312 2.124 2.313 cp_fm_diag_elpa_base 50 14.0 0.187 2.266 0.188 2.275 acc_transpose_blocks 54864 15.5 0.228 0.246 1.827 2.258 grid_integrate_task_list 119 12.3 2.041 2.140 2.041 2.140 wfi_extrapolate 11 7.9 0.001 0.001 2.071 2.071 init_scf_loop 11 6.9 0.000 0.000 2.065 2.067 potential_pw2rs 119 12.3 0.004 0.004 1.984 1.991 mp_sum_d 4129 12.0 1.231 1.830 1.231 1.830 pw_transfer 1439 11.6 0.051 0.055 1.625 1.698 make_m2s 4572 13.5 0.053 0.056 1.631 1.686 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.551 1.624 make_images 4572 14.5 0.133 0.139 1.548 1.602 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.545 1.561 fft3d_ps 1201 14.6 0.358 0.461 1.327 1.396 mp_alltoall_d11v 2130 13.8 1.235 1.374 1.235 1.374 grid_collocate_task_list 119 9.7 1.285 1.354 1.285 1.354 mp_waitany 12084 13.8 1.167 1.333 1.167 1.333 fft_wrap_pw1pw2_140 487 13.2 0.082 0.095 1.182 1.255 acc_transpose_blocks_kernels 54864 16.5 0.256 0.391 0.835 1.121 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.695 1.098 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.244000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 485.609472E+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 1600755. 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 0.015 0.031 40.732 40.733 qs_mol_dyn_low 1 2.0 0.005 0.022 40.383 40.391 qs_forces 11 3.9 0.008 0.051 40.019 40.021 qs_energies 11 4.9 0.002 0.005 37.988 38.015 scf_env_do_scf 11 5.9 0.001 0.001 32.482 32.483 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.806 29.816 dbcsr_multiply_generic 2286 12.5 0.100 0.103 21.989 22.398 qs_scf_new_mos 108 7.5 0.001 0.001 20.609 20.847 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.609 20.847 ot_scf_mini 108 9.5 0.002 0.003 19.680 19.844 velocity_verlet 10 3.0 0.008 0.061 19.113 19.128 multiply_cannon 2286 13.5 0.209 0.217 16.587 18.106 multiply_cannon_loop 2286 14.5 0.902 0.977 15.378 17.099 ot_mini 108 10.5 0.002 0.012 12.262 12.494 mp_waitall_1 217478 16.2 6.447 11.695 6.447 11.695 qs_ot_get_derivative 108 11.5 0.001 0.001 9.723 9.889 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.290 9.746 multiply_cannon_multrec 27432 15.5 1.970 4.515 5.921 8.864 rebuild_ks_matrix 119 8.3 0.000 0.000 7.550 7.694 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.550 7.693 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.450 6.579 dbcsr_mm_accdrv_process 47894 16.0 3.098 5.211 3.882 5.753 qs_ot_get_p 119 10.4 0.001 0.001 4.449 4.685 sum_up_and_integrate 119 10.3 0.015 0.017 4.573 4.609 integrate_v_rspace 119 11.3 0.002 0.002 4.558 4.594 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.679 4.565 mp_sum_l 7207 12.9 2.298 4.318 2.298 4.318 init_scf_run 11 5.9 0.000 0.001 4.237 4.237 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.237 4.237 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.135 4.226 apply_single 119 13.6 0.000 0.000 3.134 4.225 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.717 3.762 calculate_rho_elec 119 8.7 0.021 0.024 3.717 3.762 rs_pw_transfer 974 11.9 0.010 0.011 2.899 3.050 make_m2s 4572 13.5 0.052 0.053 2.657 2.912 qs_ot_p2m_diag 50 11.0 0.009 0.017 2.843 2.863 multiply_cannon_sync_h2d 27432 15.5 2.171 2.858 2.171 2.858 make_images 4572 14.5 0.201 0.238 2.568 2.821 init_scf_loop 11 6.9 0.000 0.001 2.653 2.663 calculate_first_density_matrix 1 7.0 0.000 0.002 2.575 2.577 ot_diis_step 108 11.5 0.012 0.020 2.476 2.478 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.388 2.388 potential_pw2rs 119 12.3 0.006 0.006 2.343 2.381 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.285 2.377 density_rs2pw 119 9.7 0.004 0.004 2.078 2.242 calculate_dm_sparse 119 9.5 0.001 0.001 2.069 2.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.085 2.093 pw_transfer 1439 11.6 0.063 0.066 1.968 2.035 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.981 1.981 cp_fm_redistribute_end 50 14.0 1.628 1.949 1.633 1.951 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.879 1.948 grid_integrate_task_list 119 12.3 1.827 1.926 1.827 1.926 cp_fm_diag_elpa_base 50 14.0 0.308 1.879 0.316 1.908 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.796 1.837 jit_kernel_multiply 9 16.2 0.731 1.799 0.731 1.799 prepare_preconditioner 11 7.9 0.000 0.000 1.705 1.731 make_preconditioner 11 8.9 0.000 0.001 1.705 1.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.606 1.664 fft3d_ps 1201 14.6 0.495 0.548 1.586 1.650 make_images_data 4572 15.5 0.045 0.052 1.172 1.629 wfi_extrapolate 11 7.9 0.012 0.095 1.605 1.605 acc_transpose_blocks 27432 15.5 0.108 0.112 1.201 1.544 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.014 1.497 fft_wrap_pw1pw2_140 487 13.2 0.077 0.084 1.426 1.493 mp_alltoall_d11v 2130 13.8 1.258 1.474 1.258 1.474 mp_allgather_i34 2286 14.5 0.648 1.399 0.648 1.399 grid_collocate_task_list 119 9.7 1.239 1.317 1.239 1.317 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.234 1.277 mp_sum_d 4129 12.0 0.797 1.275 0.797 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.251 1.258 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.159 1.173 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.975 0.977 mp_alltoall_z22v 1201 16.6 0.847 0.955 0.847 0.955 make_images_sizes 4572 15.5 0.005 0.005 0.671 0.924 acc_transpose_blocks_kernels 27432 16.5 0.183 0.273 0.668 0.920 mp_alltoall_i44 4572 16.5 0.667 0.919 0.667 0.919 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.602 0.818 0.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.733000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.545455, yerr=1.437399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 520.560640E+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 0.022 0.046 35.068 35.069 qs_mol_dyn_low 1 2.0 0.003 0.005 34.678 34.686 qs_forces 11 3.9 0.003 0.011 34.618 34.620 qs_energies 11 4.9 0.003 0.015 32.855 32.859 scf_env_do_scf 11 5.9 0.001 0.001 27.516 27.516 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 24.563 24.565 dbcsr_multiply_generic 2286 12.5 0.115 0.120 17.370 17.524 velocity_verlet 10 3.0 0.001 0.001 16.188 16.190 qs_scf_new_mos 108 7.5 0.001 0.001 15.900 15.919 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.900 15.918 ot_scf_mini 108 9.5 0.002 0.004 15.146 15.159 multiply_cannon 2286 13.5 0.196 0.205 13.419 14.142 multiply_cannon_loop 2286 14.5 0.639 0.672 12.509 13.397 ot_mini 108 10.5 0.001 0.001 9.463 9.483 qs_ot_get_derivative 108 11.5 0.002 0.011 7.901 7.912 multiply_cannon_multrec 18288 15.5 1.922 2.908 6.846 7.168 rebuild_ks_matrix 119 8.3 0.000 0.000 6.778 6.806 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.778 6.806 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.950 5.975 dbcsr_mm_accdrv_process 38222 16.0 4.097 5.567 4.840 5.871 mp_waitall_1 169478 16.3 3.644 5.139 3.644 5.139 sum_up_and_integrate 119 10.3 0.018 0.020 4.332 4.343 integrate_v_rspace 119 11.3 0.002 0.003 4.314 4.327 init_scf_run 11 5.9 0.000 0.001 3.869 3.869 scf_env_initial_rho_setup 11 6.9 0.001 0.006 3.869 3.869 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.641 3.651 calculate_rho_elec 119 8.7 0.030 0.031 3.641 3.650 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.934 3.596 qs_ot_get_p 119 10.4 0.001 0.004 3.449 3.469 rs_pw_transfer 974 11.9 0.009 0.010 2.809 2.983 init_scf_loop 11 6.9 0.003 0.026 2.925 2.931 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.551 2.861 calculate_first_density_matrix 1 7.0 0.000 0.001 2.557 2.557 apply_preconditioner_dbcsr 119 12.6 0.001 0.010 2.115 2.485 apply_single 119 13.6 0.000 0.000 2.114 2.485 density_rs2pw 119 9.7 0.003 0.004 2.209 2.380 make_m2s 4572 13.5 0.044 0.045 2.078 2.271 make_images 4572 14.5 0.191 0.203 1.992 2.184 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.145 2.157 potential_pw2rs 119 12.3 0.007 0.008 2.103 2.124 pw_transfer 1439 11.6 0.063 0.065 1.986 2.015 calculate_dm_sparse 119 9.5 0.001 0.001 1.931 1.946 mp_sum_l 7207 12.9 1.488 1.942 1.488 1.942 prepare_preconditioner 11 7.9 0.000 0.000 1.934 1.936 make_preconditioner 11 8.9 0.000 0.001 1.934 1.936 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.896 1.926 grid_integrate_task_list 119 12.3 1.796 1.889 1.796 1.889 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.885 1.887 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.786 1.866 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.841 1.842 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.790 1.796 fft3d_ps 1201 14.6 0.508 0.525 1.584 1.617 multiply_cannon_sync_h2d 18288 15.5 1.347 1.561 1.347 1.561 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.552 1.559 ot_diis_step 108 11.5 0.012 0.017 1.528 1.531 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.524 1.525 cp_fm_redistribute_end 50 14.0 1.127 1.492 1.129 1.494 cp_fm_diag_elpa_base 50 14.0 0.348 1.410 0.362 1.449 fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.400 1.434 jit_kernel_multiply 7 16.2 0.691 1.369 0.691 1.369 acc_transpose_blocks 18288 15.5 0.075 0.077 1.252 1.303 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.286 1.291 grid_collocate_task_list 119 9.7 1.203 1.290 1.203 1.290 wfi_extrapolate 11 7.9 0.001 0.001 1.256 1.257 make_images_data 4572 15.5 0.045 0.049 0.912 1.116 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.964 0.992 qs_energies_init_hamiltonians 11 5.9 0.007 0.010 0.986 0.989 hybrid_alltoall_any 4725 16.4 0.054 0.112 0.781 0.988 mp_alltoall_d11v 2130 13.8 0.857 0.975 0.857 0.975 mp_alltoall_z22v 1201 16.6 0.890 0.966 0.890 0.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.903 0.907 dbcsr_complete_redistribute 329 12.2 0.147 0.251 0.774 0.885 acc_transpose_blocks_kernels 18288 16.5 0.213 0.221 0.807 0.851 cp_fm_cholesky_invert 11 10.9 0.845 0.850 0.845 0.850 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.675 0.820 mp_allgather_i34 2286 14.5 0.367 0.768 0.367 0.768 rs_pw_transfer_RS2PW_140 130 11.5 0.176 0.184 0.597 0.758 mp_sum_d 4129 12.0 0.494 0.749 0.494 0.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.069000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.818182, yerr=2.166614 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 561.389568E+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 0.063 0.106 37.929 37.930 qs_mol_dyn_low 1 2.0 0.003 0.005 37.521 37.564 qs_forces 11 3.9 0.006 0.035 37.273 37.273 qs_energies 11 4.9 0.027 0.071 35.212 35.216 scf_env_do_scf 11 5.9 0.001 0.003 29.525 29.526 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.606 25.608 dbcsr_multiply_generic 2286 12.5 0.101 0.108 18.692 18.811 velocity_verlet 10 3.0 0.010 0.072 18.624 18.635 qs_scf_new_mos 108 7.5 0.001 0.001 16.985 17.039 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.985 17.038 ot_scf_mini 108 9.5 0.003 0.005 16.029 16.079 multiply_cannon 2286 13.5 0.233 0.273 14.708 15.239 multiply_cannon_loop 2286 14.5 0.935 0.968 13.668 14.050 ot_mini 108 10.5 0.001 0.001 9.580 9.649 multiply_cannon_multrec 27432 15.5 2.330 3.046 8.740 9.150 qs_ot_get_derivative 108 11.5 0.001 0.001 7.732 7.786 dbcsr_mm_accdrv_process 47916 15.9 5.318 6.945 6.315 7.479 rebuild_ks_matrix 119 8.3 0.000 0.000 6.973 7.031 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.041 6.973 7.031 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.031 6.083 sum_up_and_integrate 119 10.3 0.020 0.023 4.131 4.168 integrate_v_rspace 119 11.3 0.002 0.003 4.111 4.148 init_scf_run 11 5.9 0.000 0.001 3.991 3.996 scf_env_initial_rho_setup 11 6.9 0.007 0.022 3.991 3.996 qs_ot_get_p 119 10.4 0.001 0.005 3.878 3.955 init_scf_loop 11 6.9 0.001 0.004 3.891 3.895 qs_rho_update_rho_low 119 7.7 0.001 0.008 3.578 3.619 calculate_rho_elec 119 8.7 0.040 0.046 3.577 3.619 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.830 3.305 mp_waitall_1 145218 16.4 2.476 3.116 2.476 3.116 prepare_preconditioner 11 7.9 0.000 0.000 2.860 2.873 make_preconditioner 11 8.9 0.004 0.022 2.860 2.873 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.451 2.792 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.143 2.633 apply_single 119 13.6 0.000 0.000 2.143 2.633 make_m2s 4572 13.5 0.054 0.056 2.420 2.569 calculate_first_density_matrix 1 7.0 0.000 0.002 2.505 2.518 make_images 4572 14.5 0.275 0.332 2.311 2.459 rs_pw_transfer 974 11.9 0.009 0.010 2.350 2.454 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.334 2.343 calculate_dm_sparse 119 9.5 0.001 0.001 2.117 2.169 pw_transfer 1439 11.6 0.063 0.066 2.064 2.122 density_rs2pw 119 9.7 0.003 0.004 2.011 2.111 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.052 2.079 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.975 2.035 jit_kernel_multiply 10 15.8 0.936 2.023 0.936 2.023 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.012 2.016 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.996 1.997 potential_pw2rs 119 12.3 0.009 0.009 1.904 1.944 grid_integrate_task_list 119 12.3 1.829 1.942 1.829 1.942 ot_diis_step 108 11.5 0.012 0.014 1.806 1.807 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.792 1.806 fft3d_ps 1201 14.6 0.534 0.589 1.654 1.708 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.676 1.678 fft_wrap_pw1pw2_140 487 13.2 0.086 0.093 1.612 1.673 mp_sum_l 7207 12.9 1.160 1.667 1.160 1.667 cp_fm_redistribute_end 50 14.0 1.099 1.633 1.101 1.634 acc_transpose_blocks 27432 15.5 0.112 0.114 1.503 1.624 cp_fm_diag_elpa_base 50 14.0 0.506 1.553 0.528 1.592 wfi_extrapolate 11 7.9 0.005 0.038 1.423 1.427 qs_energies_init_hamiltonians 11 5.9 0.034 0.052 1.307 1.329 grid_collocate_task_list 119 9.7 1.224 1.309 1.224 1.309 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.289 1.300 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.780 1.286 dbcsr_complete_redistribute 329 12.2 0.118 0.141 0.916 1.200 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.150 1.163 cp_fm_upper_to_full 72 13.5 0.820 1.138 0.820 1.138 make_images_data 4572 15.5 0.045 0.049 0.951 1.117 mp_alltoall_z22v 1201 16.6 1.002 1.060 1.002 1.060 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.036 1.042 multiply_cannon_sync_h2d 27432 15.5 0.978 1.029 0.978 1.029 mp_alltoall_d11v 2130 13.8 0.913 1.017 0.913 1.017 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.828 1.012 acc_transpose_blocks_kernels 27432 16.5 0.271 0.279 0.874 0.987 mp_sum_d 4127 12.0 0.703 0.947 0.703 0.947 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.647 0.924 cp_fm_cholesky_invert 11 10.9 0.918 0.922 0.918 0.922 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.829 0.899 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.688 0.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.930000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.727273, yerr=5.909790 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 605.097984E+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 0.017 0.035 30.352 30.353 qs_mol_dyn_low 1 2.0 0.003 0.003 30.108 30.115 qs_forces 11 3.9 0.002 0.002 30.047 30.048 qs_energies 11 4.9 0.001 0.001 28.311 28.314 scf_env_do_scf 11 5.9 0.000 0.001 23.271 23.271 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 20.502 20.503 velocity_verlet 10 3.0 0.001 0.001 15.129 15.132 dbcsr_multiply_generic 2286 12.5 0.093 0.095 13.021 13.147 qs_scf_new_mos 108 7.5 0.001 0.001 12.302 12.331 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.301 12.330 ot_scf_mini 108 9.5 0.002 0.002 11.589 11.613 multiply_cannon 2286 13.5 0.234 0.245 10.055 10.460 multiply_cannon_loop 2286 14.5 0.331 0.343 9.058 9.309 ot_mini 108 10.5 0.001 0.001 6.393 6.425 rebuild_ks_matrix 119 8.3 0.000 0.000 6.216 6.236 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.215 6.235 multiply_cannon_multrec 9144 15.5 1.646 1.872 5.894 6.140 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.559 5.578 qs_ot_get_derivative 108 11.5 0.001 0.001 5.025 5.049 dbcsr_mm_accdrv_process 12550 15.8 3.173 4.148 4.147 4.228 sum_up_and_integrate 119 10.3 0.022 0.023 3.864 3.870 integrate_v_rspace 119 11.3 0.003 0.003 3.841 3.847 init_scf_run 11 5.9 0.000 0.001 3.547 3.547 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.547 3.547 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.540 3.547 calculate_rho_elec 119 8.7 0.059 0.061 3.539 3.546 qs_ot_get_p 119 10.4 0.001 0.001 3.311 3.338 mp_waitall_1 121218 16.5 2.360 3.014 2.360 3.014 init_scf_loop 11 6.9 0.000 0.000 2.745 2.746 calculate_first_density_matrix 1 7.0 0.000 0.000 2.300 2.302 rs_pw_transfer 974 11.9 0.008 0.008 2.047 2.167 make_m2s 4572 13.5 0.034 0.036 2.038 2.159 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.155 2.158 make_images 4572 14.5 0.268 0.298 1.948 2.068 density_rs2pw 119 9.7 0.003 0.004 1.908 2.023 prepare_preconditioner 11 7.9 0.000 0.000 1.953 1.956 make_preconditioner 11 8.9 0.000 0.000 1.953 1.956 grid_integrate_task_list 119 12.3 1.870 1.946 1.870 1.946 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.932 1.933 pw_transfer 1439 11.6 0.064 0.066 1.923 1.932 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.834 1.864 jit_kernel_multiply 10 15.5 0.937 1.849 0.937 1.849 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.833 1.842 calculate_dm_sparse 119 9.5 0.000 0.000 1.823 1.840 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.705 1.719 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.610 1.612 potential_pw2rs 119 12.3 0.010 0.011 1.597 1.603 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.566 1.568 cp_fm_redistribute_end 50 14.0 0.773 1.516 0.774 1.518 fft3d_ps 1201 14.6 0.542 0.556 1.499 1.509 cp_fm_diag_elpa_base 50 14.0 0.693 1.432 0.740 1.487 fft_wrap_pw1pw2_140 487 13.2 0.084 0.087 1.437 1.447 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.417 1.425 grid_collocate_task_list 119 9.7 1.287 1.381 1.287 1.381 ot_diis_step 108 11.5 0.012 0.013 1.346 1.346 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.326 1.338 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.260 1.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.205 1.231 apply_single 119 13.6 0.000 0.000 1.205 1.231 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.212 1.220 make_images_data 4572 15.5 0.039 0.043 0.981 1.192 wfi_extrapolate 11 7.9 0.001 0.001 1.191 1.191 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.935 1.158 mp_alltoall_d11v 2130 13.8 0.962 1.080 0.962 1.080 cp_fm_cholesky_invert 11 10.9 1.015 1.019 1.015 1.019 acc_transpose_blocks 9144 15.5 0.039 0.040 0.981 0.990 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.924 mp_alltoall_z22v 1201 16.6 0.831 0.871 0.831 0.871 mp_allgather_i34 2286 14.5 0.328 0.837 0.328 0.837 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.797 0.805 multiply_cannon_metrocomm3 9144 15.5 0.018 0.019 0.424 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.782 0.786 multiply_cannon_sync_h2d 9144 15.5 0.713 0.778 0.713 0.778 qs_env_update_s_mstruct 11 6.9 0.020 0.039 0.715 0.765 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.738 0.746 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.447 0.683 dbcsr_complete_redistribute 329 12.2 0.163 0.168 0.631 0.665 mp_sum_l 7207 12.9 0.505 0.660 0.505 0.660 arnoldi_extremal 119 11.4 0.001 0.001 0.613 0.630 arnoldi_normal_ev 119 12.4 0.003 0.003 0.612 0.629 jit_kernel_transpose 5 15.6 0.621 0.628 0.621 0.628 mp_waitany 5200 13.7 0.487 0.615 0.487 0.615 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.353000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.272727, yerr=6.496025 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 742.559744E+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 0.036 0.055 42.658 42.659 qs_mol_dyn_low 1 2.0 0.003 0.003 42.401 42.408 qs_forces 11 3.9 0.006 0.010 42.322 42.328 qs_energies 11 4.9 0.001 0.002 40.325 40.331 scf_env_do_scf 11 5.9 0.000 0.001 34.289 34.289 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.068 26.069 velocity_verlet 10 3.0 0.001 0.001 23.757 23.762 dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.365 18.577 qs_scf_new_mos 108 7.5 0.001 0.001 16.839 16.928 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.838 16.927 ot_scf_mini 108 9.5 0.002 0.002 15.733 15.827 multiply_cannon 2286 13.5 0.311 0.318 14.049 15.129 multiply_cannon_loop 2286 14.5 0.344 0.350 12.698 13.813 ot_mini 108 10.5 0.001 0.001 9.308 9.422 multiply_cannon_multrec 9144 15.5 3.512 4.960 8.732 8.854 init_scf_loop 11 6.9 0.000 0.000 8.188 8.189 qs_ot_get_derivative 108 11.5 0.001 0.001 7.213 7.306 prepare_preconditioner 11 7.9 0.000 0.000 7.230 7.244 make_preconditioner 11 8.9 0.000 0.000 7.230 7.244 rebuild_ks_matrix 119 8.3 0.000 0.000 7.077 7.217 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.076 7.217 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.764 7.111 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.390 6.518 dbcsr_mm_accdrv_process 12550 15.8 4.221 5.705 5.095 6.504 cp_fm_upper_to_full 72 14.2 3.193 4.593 3.193 4.593 mp_waitall_1 97218 16.6 2.955 4.101 2.955 4.101 init_scf_run 11 5.9 0.000 0.001 3.954 3.955 scf_env_initial_rho_setup 11 6.9 0.003 0.003 3.954 3.954 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.845 3.865 calculate_rho_elec 119 8.7 0.118 0.121 3.845 3.865 sum_up_and_integrate 119 10.3 0.038 0.038 3.813 3.819 integrate_v_rspace 119 11.3 0.003 0.003 3.775 3.781 qs_ot_get_p 119 10.4 0.001 0.001 3.571 3.711 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.558 3.074 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.070 2.923 make_m2s 4572 13.5 0.038 0.039 2.532 2.761 make_images 4572 14.5 0.353 0.380 2.412 2.640 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.334 2.587 apply_single 119 13.6 0.000 0.000 2.334 2.587 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.720 2.550 calculate_first_density_matrix 1 7.0 0.000 0.000 2.484 2.489 mp_alltoall_i22 627 13.8 1.504 2.397 1.504 2.397 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.434 2.396 calculate_dm_sparse 119 9.5 0.000 0.000 2.295 2.316 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.461 2.285 pw_transfer 1439 11.6 0.067 0.068 2.201 2.206 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.136 2.137 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.106 2.112 ot_diis_step 108 11.5 0.014 0.015 2.063 2.063 grid_integrate_task_list 119 12.3 2.039 2.055 2.039 2.055 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.039 2.040 density_rs2pw 119 9.7 0.003 0.003 1.961 1.977 mp_sum_l 7207 12.9 1.246 1.950 1.246 1.950 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.848 1.849 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.782 1.830 qs_energies_init_hamiltonians 11 5.9 0.007 0.009 1.798 1.801 fft3d_ps 1201 14.6 0.568 0.578 1.739 1.747 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.723 1.745 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.735 1.741 cp_fm_cholesky_invert 11 10.9 1.720 1.723 1.720 1.723 rs_pw_transfer 974 11.9 0.009 0.009 1.585 1.621 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.545 1.546 cp_fm_diag_elpa_base 50 14.0 1.398 1.453 1.543 1.544 make_images_data 4572 15.5 0.042 0.046 1.231 1.531 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.183 1.496 grid_collocate_task_list 119 9.7 1.473 1.495 1.473 1.495 wfi_extrapolate 11 7.9 0.001 0.001 1.407 1.407 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.345 1.357 potential_pw2rs 119 12.3 0.014 0.014 1.344 1.347 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.208 1.235 qs_env_update_s_mstruct 11 6.9 0.020 0.022 1.129 1.144 mp_alltoall_d11v 2130 13.8 1.090 1.111 1.090 1.111 jit_kernel_multiply 6 15.6 0.847 1.075 0.847 1.075 mp_alltoall_z22v 1201 16.6 1.035 1.056 1.035 1.056 multiply_cannon_sync_h2d 9144 15.5 1.041 1.046 1.041 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.030 acc_transpose_blocks 9144 15.5 0.039 0.040 0.982 0.999 qs_create_task_list 11 7.9 0.000 0.001 0.954 0.967 generate_qs_task_list 11 8.9 0.372 0.391 0.953 0.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.900 0.913 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.659000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.000000, yerr=13.211565 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 504.360960E+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 1324660. 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 0.052 0.207 85.921 85.992 qs_mol_dyn_low 1 2.0 0.004 0.005 85.393 85.447 qs_forces 11 3.9 0.008 0.031 85.251 85.317 qs_energies 11 4.9 0.002 0.010 82.352 82.426 scf_env_do_scf 11 5.9 0.000 0.001 72.738 72.799 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.527 66.581 dbcsr_multiply_generic 2055 12.4 0.103 0.105 53.131 53.610 qs_scf_new_mos 99 7.5 0.001 0.001 49.006 49.161 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.006 49.161 ot_scf_mini 99 9.5 0.022 0.084 46.666 46.755 multiply_cannon 2055 13.4 0.184 0.191 43.042 44.051 multiply_cannon_loop 2055 14.4 1.559 1.611 41.989 43.073 velocity_verlet 10 3.0 0.007 0.026 42.916 42.957 ot_mini 99 10.5 0.017 0.067 28.411 28.530 qs_ot_get_derivative 99 11.5 0.002 0.027 21.427 21.547 multiply_cannon_multrec 49320 15.4 12.196 12.877 17.452 18.295 rebuild_ks_matrix 110 8.3 0.000 0.001 15.177 15.370 qs_ks_build_kohn_sham_matrix 110 9.3 0.038 0.124 15.177 15.369 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.427 13.613 mp_waitall_1 241148 16.1 12.071 13.373 12.071 13.373 multiply_cannon_sync_h2d 49320 15.4 9.994 10.762 9.994 10.762 qs_ot_get_p 110 10.4 0.001 0.001 9.703 9.868 multiply_cannon_metrocomm3 49320 15.4 0.077 0.080 6.938 8.406 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.487 8.096 apply_preconditioner_dbcsr 110 12.6 0.001 0.011 7.387 7.948 apply_single 110 13.6 0.000 0.000 7.385 7.947 sum_up_and_integrate 110 10.3 0.036 0.097 7.435 7.468 integrate_v_rspace 110 11.3 0.005 0.026 7.399 7.423 init_scf_run 11 5.9 0.000 0.001 7.381 7.388 scf_env_initial_rho_setup 11 6.9 0.009 0.039 7.381 7.388 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.861 6.933 ot_diis_step 99 11.5 0.017 0.053 6.693 6.709 qs_rho_update_rho_low 110 7.6 0.008 0.033 6.467 6.605 calculate_rho_elec 110 8.6 0.020 0.024 6.458 6.604 mp_sum_l 6514 12.8 5.544 6.537 5.544 6.537 qs_ot_p2m_diag 48 11.0 0.020 0.049 6.174 6.231 init_scf_loop 11 6.9 0.000 0.000 6.180 6.185 dbcsr_mm_accdrv_process 87628 16.1 2.069 2.223 5.133 5.675 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.181 5.193 rs_pw_transfer 902 11.9 0.012 0.014 4.403 4.602 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.576 4.578 cp_fm_redistribute_end 48 14.0 3.978 4.541 3.983 4.543 cp_fm_diag_elpa_base 48 14.0 0.552 4.426 0.556 4.456 make_m2s 4110 13.4 0.061 0.065 4.127 4.209 wfi_extrapolate 11 7.9 0.005 0.019 4.147 4.150 make_images 4110 14.4 0.179 0.191 4.030 4.115 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.777 3.982 calculate_dm_sparse 110 9.5 0.001 0.001 3.772 3.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.836 3.842 density_rs2pw 110 9.6 0.004 0.004 3.575 3.742 prepare_preconditioner 11 7.9 0.000 0.000 3.540 3.564 make_preconditioner 11 8.9 0.000 0.000 3.540 3.564 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.414 3.471 grid_integrate_task_list 110 12.3 3.210 3.401 3.210 3.401 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.328 3.386 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.268 3.326 pw_transfer 1331 11.6 0.054 0.065 3.106 3.174 calculate_first_density_matrix 1 7.0 0.000 0.001 3.087 3.102 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.014 3.086 potential_pw2rs 110 12.3 0.006 0.007 3.050 3.078 jit_kernel_multiply 13 15.9 2.783 2.974 2.783 2.974 fft3d_ps 1111 14.6 0.750 0.838 2.553 2.621 fft_wrap_pw1pw2_140 451 13.1 0.167 0.185 2.483 2.554 mp_alltoall_d11v 2046 13.8 2.113 2.478 2.113 2.478 mp_sum_d 3883 11.9 1.811 2.390 1.811 2.390 acc_transpose_blocks 49320 15.4 0.213 0.227 2.194 2.317 grid_collocate_task_list 110 9.6 2.084 2.216 2.084 2.216 cp_fm_cholesky_invert 11 10.9 1.953 1.957 1.953 1.957 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.930 1.953 mp_waitany 14300 13.8 1.765 1.943 1.765 1.943 make_images_data 4110 15.4 0.043 0.047 1.802 1.923 hybrid_alltoall_any 4261 16.3 0.081 0.479 1.564 1.787 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.711 1.737 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.992000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.545455, yerr=3.551277 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 586.088448E+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 3445932. 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 0.039 0.186 71.264 71.265 qs_mol_dyn_low 1 2.0 0.003 0.006 70.791 70.811 qs_forces 11 3.9 0.003 0.009 70.710 70.714 qs_energies 11 4.9 0.003 0.011 67.312 67.319 scf_env_do_scf 11 5.9 0.008 0.057 58.108 58.111 scf_env_do_scf_inner_loop 99 6.5 0.006 0.034 49.361 49.379 dbcsr_multiply_generic 2055 12.4 0.113 0.122 38.397 38.688 velocity_verlet 10 3.0 0.001 0.002 36.476 36.477 qs_scf_new_mos 99 7.5 0.001 0.001 33.174 33.318 qs_scf_loop_do_ot 99 8.5 0.007 0.053 33.174 33.317 multiply_cannon 2055 13.4 0.232 0.262 31.356 32.724 ot_scf_mini 99 9.5 0.005 0.018 31.492 31.637 multiply_cannon_loop 2055 14.4 0.927 0.950 30.017 30.801 ot_mini 99 10.5 0.004 0.027 18.517 18.664 multiply_cannon_multrec 24660 15.4 7.636 9.697 14.049 15.934 rebuild_ks_matrix 110 8.3 0.000 0.001 14.092 14.200 qs_ks_build_kohn_sham_matrix 110 9.3 0.021 0.085 14.091 14.200 qs_ot_get_derivative 99 11.5 0.001 0.001 12.628 12.774 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.431 12.535 mp_waitall_1 186928 16.3 7.913 10.388 7.913 10.388 init_scf_loop 11 6.9 0.011 0.091 8.702 8.780 multiply_cannon_sync_h2d 24660 15.4 7.040 8.340 7.040 8.340 multiply_cannon_metrocomm3 24660 15.4 0.071 0.073 5.191 8.322 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.521 7.141 apply_single 110 13.6 0.000 0.001 6.520 7.140 qs_ot_get_p 110 10.4 0.014 0.106 6.824 7.066 sum_up_and_integrate 110 10.3 0.037 0.095 6.750 6.760 integrate_v_rspace 110 11.3 0.002 0.003 6.713 6.730 init_scf_run 11 5.9 0.000 0.001 6.620 6.620 scf_env_initial_rho_setup 11 6.9 0.004 0.027 6.619 6.620 dbcsr_mm_accdrv_process 52282 16.1 4.797 5.762 6.253 6.593 qs_rho_update_rho_low 110 7.6 0.002 0.009 6.063 6.079 calculate_rho_elec 110 8.6 0.039 0.047 6.061 6.079 ot_diis_step 99 11.5 0.019 0.086 5.832 5.834 prepare_preconditioner 11 7.9 0.000 0.000 5.762 5.787 make_preconditioner 11 8.9 0.002 0.015 5.762 5.787 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.884 5.636 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.347 5.508 make_m2s 4110 13.4 0.057 0.061 4.220 4.712 make_images 4110 14.4 0.400 0.445 4.111 4.599 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.344 4.364 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.905 3.905 rs_pw_transfer 902 11.9 0.012 0.013 3.384 3.587 wfi_extrapolate 11 7.9 0.002 0.007 3.538 3.538 pw_transfer 1331 11.6 0.066 0.074 3.386 3.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.516 3.518 density_rs2pw 110 9.6 0.004 0.004 3.284 3.477 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.276 3.428 grid_integrate_task_list 110 12.3 3.153 3.388 3.153 3.388 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.343 3.345 cp_fm_redistribute_end 48 14.0 2.492 3.315 2.494 3.315 cp_fm_diag_elpa_base 48 14.0 0.786 3.190 0.818 3.276 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.192 3.271 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.136 3.171 calculate_dm_sparse 110 9.5 0.001 0.005 3.071 3.101 mp_sum_l 6514 12.8 2.313 2.995 2.313 2.995 calculate_first_density_matrix 1 7.0 0.001 0.004 2.905 2.908 fft_wrap_pw1pw2_140 451 13.1 0.201 0.218 2.731 2.885 make_images_data 4110 15.4 0.047 0.051 2.327 2.827 hybrid_alltoall_any 4261 16.3 0.101 0.445 2.045 2.780 fft3d_ps 1111 14.6 1.070 1.269 2.632 2.774 cp_fm_cholesky_invert 11 10.9 2.701 2.708 2.701 2.708 potential_pw2rs 110 12.3 0.008 0.009 2.572 2.591 mp_alltoall_d11v 2046 13.8 1.916 2.308 1.916 2.308 grid_collocate_task_list 110 9.6 2.130 2.307 2.130 2.307 jit_kernel_multiply 9 16.4 1.106 2.004 1.106 2.004 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.981 2.003 qs_energies_init_hamiltonians 11 5.9 0.004 0.011 1.960 1.973 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.853 1.864 mp_sum_d 3883 11.9 1.327 1.770 1.327 1.770 mp_allgather_i34 2055 14.4 0.659 1.683 0.659 1.683 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.776 1.671 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.643 1.657 acc_transpose_blocks 24660 15.4 0.108 0.110 1.593 1.616 mp_irecv_dv 57340 16.2 0.652 1.552 0.652 1.552 dbcsr_complete_redistribute 325 12.2 0.241 0.318 1.237 1.512 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.372 1.484 mp_waitany 10164 13.8 1.246 1.467 1.246 1.467 cp_fm_cholesky_decompose 22 10.9 1.424 1.430 1.424 1.430 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.265000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.272727, yerr=6.889926 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 659.247104E+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 0.080 0.097 59.722 59.722 qs_mol_dyn_low 1 2.0 0.003 0.003 59.356 59.365 qs_forces 11 3.9 0.002 0.002 59.283 59.286 qs_energies 11 4.9 0.001 0.002 56.091 56.095 scf_env_do_scf 11 5.9 0.000 0.001 47.802 47.802 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.283 39.284 velocity_verlet 10 3.0 0.001 0.001 32.318 32.320 dbcsr_multiply_generic 2055 12.4 0.108 0.111 28.537 28.786 qs_scf_new_mos 99 7.5 0.001 0.001 24.674 24.766 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.673 24.765 ot_scf_mini 99 9.5 0.002 0.002 23.453 23.566 multiply_cannon 2055 13.4 0.213 0.223 22.330 23.432 multiply_cannon_loop 2055 14.4 0.616 0.631 21.137 22.209 ot_mini 99 10.5 0.001 0.001 13.503 13.618 rebuild_ks_matrix 110 8.3 0.000 0.000 12.213 12.329 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.213 12.329 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.759 10.858 multiply_cannon_multrec 16440 15.4 3.916 4.861 9.882 10.788 mp_waitall_1 146766 16.3 7.062 10.419 7.062 10.419 qs_ot_get_derivative 99 11.5 0.001 0.001 9.091 9.204 init_scf_loop 11 6.9 0.000 0.000 8.479 8.481 multiply_cannon_metrocomm3 16440 15.4 0.042 0.043 4.272 7.503 prepare_preconditioner 11 7.9 0.000 0.000 6.730 6.748 make_preconditioner 11 8.9 0.000 0.000 6.730 6.748 sum_up_and_integrate 110 10.3 0.033 0.033 6.457 6.471 integrate_v_rspace 110 11.3 0.002 0.003 6.424 6.439 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.093 6.438 dbcsr_mm_accdrv_process 34862 16.1 5.023 5.673 5.820 6.069 init_scf_run 11 5.9 0.000 0.001 5.860 5.860 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.859 5.860 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.635 5.644 calculate_rho_elec 110 8.6 0.058 0.058 5.634 5.643 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.954 5.405 apply_single 110 13.6 0.000 0.000 4.954 5.405 qs_ot_get_p 110 10.4 0.001 0.001 5.167 5.303 make_m2s 4110 13.4 0.050 0.051 4.127 4.494 ot_diis_step 99 11.5 0.010 0.011 4.384 4.384 make_images 4110 14.4 0.391 0.510 4.011 4.378 multiply_cannon_sync_h2d 16440 15.4 3.695 4.191 3.695 4.191 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.166 3.833 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.583 3.587 grid_integrate_task_list 110 12.3 3.195 3.393 3.195 3.393 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.249 3.250 pw_transfer 1331 11.6 0.066 0.072 3.189 3.197 density_rs2pw 110 9.6 0.004 0.004 2.905 3.154 rs_pw_transfer 902 11.9 0.011 0.011 2.870 3.144 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.077 3.088 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.019 3.020 wfi_extrapolate 11 7.9 0.001 0.001 2.940 2.940 make_images_data 4110 15.4 0.044 0.048 2.389 2.873 calculate_first_density_matrix 1 7.0 0.000 0.000 2.837 2.839 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.101 2.802 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.742 2.744 cp_fm_redistribute_end 48 14.0 1.706 2.720 1.708 2.720 cp_fm_cholesky_invert 11 10.9 2.687 2.694 2.687 2.694 cp_fm_diag_elpa_base 48 14.0 0.951 2.583 1.008 2.693 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 2.621 2.640 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.586 2.629 calculate_dm_sparse 110 9.5 0.001 0.001 2.594 2.620 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.884 2.405 fft3d_ps 1111 14.6 1.063 1.077 2.389 2.401 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.291 2.354 grid_collocate_task_list 110 9.6 2.172 2.319 2.172 2.319 potential_pw2rs 110 12.3 0.011 0.011 2.303 2.309 mp_irecv_dv 48980 15.7 0.814 2.282 0.814 2.282 mp_alltoall_d11v 2046 13.8 1.776 2.125 1.776 2.125 mp_sum_l 6514 12.8 1.461 2.123 1.461 2.123 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.987 1.990 dbcsr_complete_redistribute 325 12.2 0.371 0.459 1.505 1.956 cp_fm_upper_to_full 70 13.6 1.380 1.839 1.380 1.839 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.653 1.669 cp_fm_cholesky_decompose 22 10.9 1.553 1.574 1.553 1.574 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.558 1.570 mp_allgather_i34 2055 14.4 0.508 1.529 0.508 1.529 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.039 1.494 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.355 1.488 mp_waitany 17072 13.8 1.120 1.371 1.120 1.371 acc_transpose_blocks 16440 15.4 0.073 0.075 1.296 1.334 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.242 1.251 rs_gather_matrices 110 12.3 0.137 0.150 0.870 1.217 jit_kernel_multiply 6 17.2 0.409 1.212 0.409 1.212 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.722000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.363636, yerr=9.088181 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 739.143680E+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 0.054 0.160 67.596 67.597 qs_mol_dyn_low 1 2.0 0.003 0.003 67.181 67.197 qs_forces 11 3.9 0.002 0.003 67.110 67.112 qs_energies 11 4.9 0.006 0.016 63.706 63.710 scf_env_do_scf 11 5.9 0.001 0.001 54.562 54.565 scf_env_do_scf_inner_loop 99 6.5 0.010 0.063 41.817 41.826 velocity_verlet 10 3.0 0.001 0.001 37.324 37.326 dbcsr_multiply_generic 2055 12.4 0.115 0.118 29.550 29.746 qs_scf_new_mos 99 7.5 0.001 0.001 27.129 27.229 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.129 27.228 ot_scf_mini 99 9.5 0.003 0.003 25.488 25.584 multiply_cannon 2055 13.4 0.245 0.265 22.343 23.522 multiply_cannon_loop 2055 14.4 0.880 0.904 20.928 21.509 ot_mini 99 10.5 0.001 0.001 14.314 14.413 multiply_cannon_multrec 24660 15.4 4.193 6.869 12.603 13.692 init_scf_loop 11 6.9 0.007 0.056 12.700 12.705 rebuild_ks_matrix 110 8.3 0.000 0.000 12.379 12.473 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.379 12.473 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.024 11.109 prepare_preconditioner 11 7.9 0.000 0.000 10.239 10.255 make_preconditioner 11 8.9 0.007 0.054 10.239 10.255 qs_ot_get_derivative 99 11.5 0.001 0.001 10.128 10.221 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.487 9.931 dbcsr_mm_accdrv_process 52304 16.0 7.085 8.515 8.263 9.205 qs_ot_get_p 110 10.4 0.001 0.001 6.519 6.659 sum_up_and_integrate 110 10.3 0.037 0.039 6.530 6.597 integrate_v_rspace 110 11.3 0.002 0.003 6.492 6.562 mp_waitall_1 126806 16.4 4.511 6.485 4.511 6.485 init_scf_run 11 5.9 0.000 0.001 6.319 6.320 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.319 6.320 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.901 5.919 calculate_rho_elec 110 8.6 0.077 0.081 5.900 5.919 make_m2s 4110 13.4 0.059 0.061 5.493 5.735 make_images 4110 14.4 0.576 0.697 5.352 5.587 cp_fm_upper_to_full 70 13.8 3.282 4.645 3.282 4.645 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.173 4.188 ot_diis_step 99 11.5 0.011 0.011 4.147 4.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.041 4.125 apply_single 110 13.6 0.000 0.000 4.041 4.125 dbcsr_complete_redistribute 325 12.2 0.430 0.485 2.764 3.893 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.680 3.680 grid_integrate_task_list 110 12.3 3.289 3.498 3.289 3.498 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.379 3.430 pw_transfer 1331 11.6 0.065 0.074 3.313 3.402 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.426 3.330 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.186 3.305 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.203 3.296 multiply_cannon_sync_h2d 24660 15.4 3.181 3.281 3.181 3.281 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.105 3.152 calculate_first_density_matrix 1 7.0 0.000 0.000 3.095 3.098 density_rs2pw 110 9.6 0.004 0.004 2.905 3.036 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.032 3.034 wfi_extrapolate 11 7.9 0.001 0.001 3.024 3.024 cp_fm_redistribute_end 48 14.0 1.508 2.992 1.510 2.994 make_images_data 4110 15.4 0.046 0.050 2.705 2.993 calculate_dm_sparse 110 9.5 0.001 0.001 2.956 2.984 cp_fm_diag_elpa_base 48 14.0 1.398 2.853 1.481 2.965 hybrid_alltoall_any 4261 16.3 0.120 0.460 2.351 2.955 cp_fm_cholesky_invert 11 10.9 2.911 2.919 2.911 2.919 rs_pw_transfer 902 11.9 0.011 0.011 2.730 2.877 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.833 2.835 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.736 2.829 mp_alltoall_i22 605 13.7 1.662 2.820 1.662 2.820 fft_wrap_pw1pw2_140 451 13.1 0.205 0.216 2.683 2.775 fft3d_ps 1111 14.6 1.064 1.097 2.503 2.583 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.412 2.450 grid_collocate_task_list 110 9.6 2.224 2.381 2.224 2.381 potential_pw2rs 110 12.3 0.013 0.013 2.299 2.371 qs_energies_init_hamiltonians 11 5.9 0.005 0.010 2.276 2.279 mp_alltoall_d11v 2046 13.8 2.085 2.256 2.085 2.256 cp_fm_cholesky_decompose 22 10.9 1.788 1.839 1.788 1.839 jit_kernel_multiply 10 15.9 0.847 1.818 0.847 1.818 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.734 1.769 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.606 1.705 mp_sum_l 6514 12.8 1.060 1.651 1.060 1.651 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.638 mp_allgather_i34 2055 14.4 0.515 1.592 0.515 1.592 mp_sum_d 3881 11.9 0.962 1.581 0.962 1.581 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.004 0.027 1.555 1.567 acc_transpose_blocks 24660 15.4 0.105 0.107 1.509 1.529 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.843 1.477 make_basis_sm 11 9.8 0.000 0.000 1.426 1.429 mp_irecv_dv 62702 16.1 0.746 1.396 0.746 1.396 parallel_gemm_fm 81 9.0 0.000 0.000 1.377 1.386 parallel_gemm_fm_cosma 81 10.0 1.377 1.386 1.377 1.386 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.597000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.909091, yerr=12.287869 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 822.431744E+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 0.197 0.370 57.942 57.943 qs_mol_dyn_low 1 2.0 0.003 0.003 56.793 56.802 qs_forces 11 3.9 0.016 0.024 56.708 56.728 qs_energies 11 4.9 0.001 0.002 53.054 53.091 scf_env_do_scf 11 5.9 0.000 0.001 43.626 43.626 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.569 35.570 velocity_verlet 10 3.0 0.001 0.001 30.925 30.928 dbcsr_multiply_generic 2055 12.4 0.136 0.143 23.597 23.787 qs_scf_new_mos 99 7.5 0.001 0.001 21.225 21.266 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.224 21.266 ot_scf_mini 99 9.5 0.002 0.002 19.983 20.012 multiply_cannon 2055 13.4 0.283 0.322 17.856 19.345 multiply_cannon_loop 2055 14.4 0.323 0.337 16.441 16.827 rebuild_ks_matrix 110 8.3 0.000 0.000 11.834 11.863 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.833 11.862 ot_mini 99 10.5 0.001 0.001 10.691 10.716 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.560 10.587 multiply_cannon_multrec 8220 15.4 3.207 4.404 7.835 8.767 init_scf_loop 11 6.9 0.000 0.000 8.007 8.008 mp_waitall_1 106626 16.5 6.178 7.877 6.178 7.877 qs_ot_get_derivative 99 11.5 0.001 0.001 6.897 6.925 sum_up_and_integrate 110 10.3 0.048 0.049 6.316 6.382 integrate_v_rspace 110 11.3 0.003 0.003 6.268 6.334 init_scf_run 11 5.9 0.000 0.001 6.177 6.177 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.177 6.177 prepare_preconditioner 11 7.9 0.000 0.000 6.120 6.123 make_preconditioner 11 8.9 0.000 0.000 6.120 6.123 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.721 5.795 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.712 5.726 calculate_rho_elec 110 8.6 0.115 0.116 5.712 5.726 dbcsr_mm_accdrv_process 17442 15.9 3.045 4.195 4.498 5.433 qs_ot_get_p 110 10.4 0.001 0.001 5.405 5.428 make_m2s 4110 13.4 0.039 0.040 4.403 4.670 make_images 4110 14.4 0.635 0.687 4.272 4.539 multiply_cannon_metrocomm3 8220 15.4 0.017 0.017 2.939 4.430 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.907 3.912 ot_diis_step 99 11.5 0.012 0.012 3.770 3.770 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.690 3.741 apply_single 110 13.6 0.000 0.000 3.690 3.741 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.596 3.597 grid_integrate_task_list 110 12.3 3.368 3.465 3.368 3.465 pw_transfer 1331 11.6 0.066 0.071 3.363 3.429 calculate_first_density_matrix 1 7.0 0.000 0.000 3.364 3.366 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.252 3.322 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.036 3.038 multiply_cannon_sync_h2d 8220 15.4 2.908 3.014 2.908 3.014 cp_fm_redistribute_end 48 14.0 0.772 3.004 0.777 3.005 cp_fm_diag_elpa_base 48 14.0 2.037 2.797 2.218 2.964 cp_fm_cholesky_invert 11 10.9 2.918 2.922 2.918 2.922 make_images_data 4110 15.4 0.038 0.044 2.468 2.909 density_rs2pw 110 9.6 0.004 0.004 2.760 2.843 fft_wrap_pw1pw2_140 451 13.1 0.214 0.217 2.773 2.843 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.777 2.811 hybrid_alltoall_any 4261 16.3 0.201 0.875 2.377 2.808 calculate_dm_sparse 110 9.5 0.001 0.001 2.765 2.803 wfi_extrapolate 11 7.9 0.001 0.001 2.723 2.724 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.719 2.720 fft3d_ps 1111 14.6 1.116 1.129 2.509 2.575 rs_pw_transfer 902 11.9 0.010 0.010 2.344 2.523 grid_collocate_task_list 110 9.6 2.329 2.484 2.329 2.484 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.360 2.372 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.176 2.198 potential_pw2rs 110 12.3 0.015 0.016 2.076 2.135 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.778 1.999 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.838 1.848 mp_alltoall_d11v 2046 13.8 1.669 1.809 1.669 1.809 cp_fm_cholesky_decompose 22 10.9 1.760 1.788 1.760 1.788 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.727 1.737 qs_env_update_s_mstruct 11 6.9 0.015 0.029 1.589 1.700 mp_allgather_i34 2055 14.4 0.564 1.683 0.564 1.683 jit_kernel_multiply 8 15.8 1.146 1.646 1.146 1.646 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.606 1.609 dbcsr_complete_redistribute 325 12.2 0.561 0.585 1.463 1.561 qs_create_task_list 11 7.9 0.008 0.024 1.249 1.344 generate_qs_task_list 11 8.9 0.378 0.447 1.240 1.344 make_basis_sm 11 9.8 0.000 0.000 1.300 1.302 parallel_gemm_fm 81 9.0 0.000 0.000 1.290 1.292 parallel_gemm_fm_cosma 81 10.0 1.289 1.291 1.289 1.291 mp_waitany 9240 13.8 1.037 1.245 1.037 1.245 mp_alltoall_z22v 1111 16.6 1.158 1.235 1.158 1.235 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.180 1.202 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.943000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=773.363636, yerr=11.841934 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 1.186468E+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 0.072 0.121 89.372 89.373 qs_mol_dyn_low 1 2.0 0.003 0.003 88.398 88.407 qs_forces 11 3.9 0.017 0.028 88.278 88.283 qs_energies 11 4.9 0.024 0.050 84.201 84.211 scf_env_do_scf 11 5.9 0.001 0.001 72.841 72.841 velocity_verlet 10 3.0 0.001 0.001 55.738 55.745 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.661 43.662 dbcsr_multiply_generic 2055 12.4 0.136 0.137 29.425 29.551 init_scf_loop 11 6.9 0.000 0.000 29.099 29.100 qs_scf_new_mos 99 7.5 0.001 0.001 27.130 27.254 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.129 27.253 prepare_preconditioner 11 7.9 0.000 0.000 27.083 27.096 make_preconditioner 11 8.9 0.000 0.000 27.082 27.096 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.151 26.549 ot_scf_mini 99 9.5 0.002 0.002 25.400 25.510 multiply_cannon 2055 13.4 0.375 0.411 22.095 22.686 multiply_cannon_loop 2055 14.4 0.341 0.344 20.209 20.571 cp_fm_upper_to_full 70 14.2 12.887 18.533 12.887 18.533 ot_mini 99 10.5 0.001 0.001 14.050 14.157 rebuild_ks_matrix 110 8.3 0.001 0.001 13.384 13.471 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.384 13.471 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.183 12.260 dbcsr_complete_redistribute 325 12.2 1.086 1.121 7.634 10.932 multiply_cannon_multrec 8220 15.4 4.513 4.723 9.883 10.018 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.572 9.868 qs_ot_get_derivative 99 11.5 0.001 0.001 9.353 9.463 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.916 9.190 mp_waitall_1 87304 16.6 7.992 9.056 7.992 9.056 mp_alltoall_i22 605 13.7 5.555 8.847 5.555 8.847 init_scf_run 11 5.9 0.000 0.001 6.792 6.792 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.791 6.791 sum_up_and_integrate 110 10.3 0.090 0.094 6.688 6.702 integrate_v_rspace 110 11.3 0.003 0.003 6.597 6.612 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.448 6.484 calculate_rho_elec 110 8.6 0.226 0.227 6.448 6.484 qs_ot_get_p 110 10.4 0.001 0.001 6.133 6.263 make_m2s 4110 13.4 0.043 0.044 5.455 5.951 make_images 4110 14.4 0.878 0.931 5.269 5.764 cp_fm_cholesky_invert 11 10.9 5.619 5.623 5.619 5.623 dbcsr_mm_accdrv_process 11614 15.7 3.240 3.334 5.226 5.526 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.777 5.295 apply_single 110 13.6 0.000 0.000 4.777 5.295 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.855 5.208 ot_diis_step 99 11.5 0.016 0.018 4.676 4.676 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.511 4.519 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.058 4.059 multiply_cannon_sync_h2d 8220 15.4 3.946 3.949 3.946 3.949 qs_energies_init_hamiltonians 11 5.9 0.080 0.089 3.912 3.924 pw_transfer 1331 11.6 0.073 0.074 3.847 3.851 grid_integrate_task_list 110 12.3 3.671 3.742 3.671 3.742 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.722 3.727 make_images_data 4110 15.4 0.041 0.045 2.921 3.565 hybrid_alltoall_any 4261 16.3 0.256 0.554 2.831 3.545 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.481 3.482 cp_fm_diag_elpa_base 48 14.0 2.942 3.142 3.479 3.480 calculate_first_density_matrix 1 7.0 0.000 0.000 3.451 3.452 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.980 3.442 calculate_dm_sparse 110 9.5 0.001 0.001 3.231 3.259 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.255 3.258 wfi_extrapolate 11 7.9 0.001 0.001 3.234 3.234 fft_wrap_pw1pw2_140 451 13.1 0.217 0.219 3.199 3.204 density_rs2pw 110 9.6 0.004 0.004 3.055 3.085 fft3d_ps 1111 14.6 1.263 1.274 2.930 2.938 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.688 2.718 grid_collocate_task_list 110 9.6 2.637 2.657 2.637 2.657 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.452 2.512 qs_env_update_s_mstruct 11 6.9 0.047 0.065 2.314 2.400 rs_pw_transfer 902 11.9 0.011 0.011 2.284 2.346 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.087 2.180 potential_pw2rs 110 12.3 0.021 0.022 2.155 2.161 cp_fm_cholesky_decompose 22 10.9 2.103 2.121 2.103 2.121 jit_kernel_multiply 10 15.4 1.785 1.993 1.785 1.993 qs_create_task_list 11 7.9 0.017 0.041 1.942 1.986 generate_qs_task_list 11 8.9 0.737 0.793 1.925 1.980 mp_alltoall_d11v 2046 13.8 1.888 1.929 1.888 1.929 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.803 1.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.803 1.812 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.737 1.790 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.373000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1117.000000, yerr=16.986626 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/15/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 1.103326E+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 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 625.840128E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56379. MP_Allreduce 11323 782. MP_Sync 170 MP_Alltoall 2242 2670880. MP_ISendRecv 49020 18752. MP_Wait 67312 MP_comm_split 83 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.093 0.218 215.631 215.635 qs_mol_dyn_low 1 2.0 0.011 0.068 214.908 214.933 qs_forces 11 3.9 0.017 0.027 214.480 214.483 qs_energies 11 4.9 0.011 0.019 208.803 208.831 scf_env_do_scf 11 5.9 0.001 0.001 190.425 190.429 scf_env_do_scf_inner_loop 118 6.6 0.004 0.021 168.452 168.454 dbcsr_multiply_generic 2527 12.6 0.198 0.212 128.047 128.840 velocity_verlet 10 3.0 0.001 0.001 128.740 128.745 qs_scf_new_mos 118 7.6 0.001 0.001 127.282 127.573 qs_scf_loop_do_ot 118 8.6 0.001 0.001 127.281 127.572 ot_scf_mini 118 9.6 0.003 0.003 120.586 120.887 multiply_cannon 2527 13.6 0.243 0.251 102.859 105.075 multiply_cannon_loop 2527 14.6 2.112 2.201 100.458 102.379 ot_mini 118 10.6 0.001 0.001 68.322 68.660 multiply_cannon_multrec 60648 15.6 33.363 35.833 42.285 44.677 qs_ot_get_derivative 118 11.6 0.006 0.046 43.184 43.504 rebuild_ks_matrix 129 8.3 0.001 0.001 34.788 35.074 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 34.787 35.073 mp_waitall_1 293764 16.2 30.945 33.821 30.945 33.821 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.332 31.579 qs_ot_get_p 129 10.4 0.001 0.001 30.000 30.347 multiply_cannon_sync_h2d 60648 15.6 27.273 29.620 27.273 29.620 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.503 25.135 apply_single 129 13.6 0.001 0.001 24.503 25.135 ot_diis_step 118 11.6 0.007 0.008 24.767 24.769 qs_ot_p2m_diag 83 11.4 0.077 0.091 22.761 22.839 init_scf_loop 11 6.9 0.000 0.001 21.888 21.889 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.870 20.118 cp_dbcsr_syevd 83 12.4 0.004 0.005 20.054 20.055 multiply_cannon_metrocomm3 60648 15.6 0.111 0.116 16.179 18.633 prepare_preconditioner 11 7.9 0.000 0.000 17.167 17.212 make_preconditioner 11 8.9 0.000 0.000 17.167 17.212 cp_fm_diag_elpa 83 13.4 0.000 0.001 16.796 16.803 cp_fm_redistribute_end 83 14.4 13.232 16.679 13.246 16.681 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.376 16.565 cp_fm_diag_elpa_base 83 14.4 3.382 16.340 3.419 16.464 make_m2s 5054 13.6 0.104 0.113 14.834 15.273 sum_up_and_integrate 129 10.3 0.052 0.064 15.143 15.158 integrate_v_rspace 129 11.3 0.003 0.004 15.091 15.107 make_images 5054 14.6 0.407 0.426 14.651 15.097 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.879 13.938 calculate_rho_elec 129 8.7 0.045 0.064 13.879 13.938 init_scf_run 11 5.9 0.000 0.001 13.832 13.832 scf_env_initial_rho_setup 11 6.9 0.002 0.004 13.831 13.832 mp_sum_l 7930 13.1 9.123 10.157 9.123 10.157 cp_fm_cholesky_invert 11 10.9 9.843 9.851 9.843 9.851 wfi_extrapolate 11 7.9 0.001 0.001 9.316 9.316 dbcsr_mm_accdrv_process 125468 16.2 3.287 3.511 8.481 9.192 multiply_cannon_metrocomm1 60648 15.6 0.088 0.092 6.584 8.990 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.669 8.839 calculate_dm_sparse 129 9.5 0.001 0.001 8.584 8.676 density_rs2pw 129 9.7 0.006 0.007 7.551 8.362 rs_pw_transfer 1054 12.0 0.017 0.020 7.345 8.221 make_images_data 5054 15.6 0.070 0.077 7.304 8.180 qs_ot_get_orbitals 118 10.6 0.001 0.001 8.059 8.175 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 7.886 7.893 pw_transfer 1559 11.6 0.076 0.104 7.535 7.861 grid_integrate_task_list 129 12.3 7.131 7.738 7.131 7.738 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 7.319 7.627 hybrid_alltoall_any 5240 16.5 0.292 2.286 6.295 7.563 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.568 6.643 fft3d_ps 1301 14.7 2.112 2.602 6.114 6.368 fft_wrap_pw1pw2_140 527 13.2 0.434 0.496 5.958 6.180 mp_alltoall_d11v 2423 14.1 4.567 5.773 4.567 5.773 potential_pw2rs 129 12.3 0.009 0.011 5.538 5.599 grid_collocate_task_list 129 9.7 4.758 5.105 4.758 5.105 cp_fm_cholesky_decompose 22 10.9 5.087 5.102 5.087 5.102 mp_sum_d 4496 12.2 3.769 4.619 3.769 4.619 calculate_first_density_matrix 1 7.0 0.000 0.001 4.341 4.348 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=215.635000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=592.727273, yerr=6.311475 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 831.131648E+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 4943999. 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 0.036 0.039 196.548 196.548 qs_mol_dyn_low 1 2.0 0.003 0.003 196.011 196.028 qs_forces 11 3.9 0.003 0.003 195.923 195.925 qs_energies 11 4.9 0.015 0.029 189.124 189.137 scf_env_do_scf 11 5.9 0.001 0.001 172.096 172.106 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 137.831 137.835 velocity_verlet 10 3.0 0.001 0.001 122.952 122.954 dbcsr_multiply_generic 2507 12.6 0.184 0.190 98.647 99.856 qs_scf_new_mos 117 7.6 0.001 0.001 97.735 98.209 qs_scf_loop_do_ot 117 8.6 0.001 0.001 97.734 98.209 ot_scf_mini 117 9.6 0.004 0.004 92.898 93.443 multiply_cannon 2507 13.6 0.500 0.557 78.058 82.240 multiply_cannon_loop 2507 14.6 1.255 1.307 74.672 77.158 ot_mini 117 10.6 0.001 0.001 50.465 50.995 mp_waitall_1 226760 16.4 25.882 38.962 25.882 38.962 multiply_cannon_multrec 30084 15.6 21.992 26.445 31.974 37.188 rebuild_ks_matrix 128 8.3 0.001 0.001 33.732 34.271 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.731 34.270 init_scf_loop 11 6.9 0.000 0.000 34.170 34.173 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.413 30.909 prepare_preconditioner 11 7.9 0.000 0.000 29.686 29.753 make_preconditioner 11 8.9 0.000 0.000 29.686 29.753 qs_ot_get_derivative 117 11.6 0.001 0.002 28.553 29.089 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.322 28.874 multiply_cannon_metrocomm3 30084 15.6 0.095 0.100 15.812 28.813 qs_ot_get_p 128 10.4 0.001 0.001 24.128 24.903 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.067 23.155 apply_single 128 13.6 0.001 0.001 22.067 23.155 ot_diis_step 117 11.6 0.014 0.015 21.735 21.737 multiply_cannon_sync_h2d 30084 15.6 19.307 21.639 19.307 21.639 qs_ot_p2m_diag 83 11.4 0.188 0.216 19.118 19.151 cp_dbcsr_syevd 83 12.4 0.005 0.005 17.956 17.958 cp_fm_cholesky_invert 11 10.9 17.325 17.339 17.325 17.339 make_m2s 5014 13.6 0.088 0.093 14.780 16.371 make_images 5014 14.6 1.155 1.348 14.573 16.164 sum_up_and_integrate 128 10.3 0.061 0.071 15.020 15.054 integrate_v_rspace 128 11.3 0.003 0.003 14.959 14.995 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.690 14.698 cp_fm_redistribute_end 83 14.4 8.567 14.594 8.580 14.599 cp_fm_diag_elpa_base 83 14.4 5.773 14.122 5.999 14.474 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.685 13.725 calculate_rho_elec 128 8.7 0.088 0.106 13.684 13.724 init_scf_run 11 5.9 0.000 0.001 12.120 12.122 scf_env_initial_rho_setup 11 6.9 0.008 0.015 12.120 12.121 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.138 11.553 make_images_data 5014 15.6 0.067 0.075 8.988 11.046 multiply_cannon_metrocomm4 27577 15.6 0.096 0.112 3.755 10.550 dbcsr_mm_accdrv_process 62242 16.2 4.693 5.760 9.440 10.176 mp_irecv_dv 69486 16.3 3.562 10.168 3.562 10.168 hybrid_alltoall_any 5200 16.5 0.342 1.500 7.638 10.022 wfi_extrapolate 11 7.9 0.001 0.001 8.533 8.533 pw_transfer 1547 11.6 0.083 0.098 8.238 8.309 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.009 8.080 density_rs2pw 128 9.7 0.006 0.006 7.371 7.717 grid_integrate_task_list 128 12.3 7.175 7.589 7.175 7.589 cp_fm_cholesky_decompose 22 10.9 7.285 7.373 7.285 7.373 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.439 7.189 fft_wrap_pw1pw2_140 523 13.2 0.458 0.497 6.865 6.928 rs_pw_transfer 1046 11.9 0.014 0.016 6.522 6.925 calculate_dm_sparse 128 9.5 0.001 0.001 6.665 6.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.463 6.474 fft3d_ps 1291 14.7 2.774 2.928 6.393 6.441 mp_sum_l 7870 13.0 4.034 6.186 4.034 6.186 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.527 5.678 potential_pw2rs 128 12.3 0.016 0.018 5.453 5.481 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.341 5.405 grid_collocate_task_list 128 9.7 4.909 5.301 4.909 5.301 mp_allgather_i34 2507 14.6 1.944 5.204 1.944 5.204 mp_alltoall_d11v 2415 14.1 4.518 5.139 4.518 5.139 dbcsr_complete_redistribute 395 12.7 0.794 0.916 3.465 4.352 mp_sum_d 4459 12.1 2.622 4.010 2.622 4.010 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=196.548000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=791.454545, yerr=3.285329 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/17/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 2.928533E+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 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 933.576704E+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 931531083728 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 0.068 0.148 185.306 185.307 qs_mol_dyn_low 1 2.0 0.004 0.006 184.465 184.483 qs_forces 11 3.9 0.013 0.042 183.921 183.928 qs_energies 11 4.9 0.005 0.030 177.199 177.219 scf_env_do_scf 11 5.9 0.002 0.009 160.657 160.661 scf_env_do_scf_inner_loop 117 6.6 0.005 0.027 123.696 123.698 velocity_verlet 10 3.0 0.040 0.314 117.958 117.963 qs_scf_new_mos 117 7.6 0.001 0.001 85.744 86.083 qs_scf_loop_do_ot 117 8.6 0.001 0.002 85.743 86.082 dbcsr_multiply_generic 2507 12.6 0.183 0.190 83.631 84.706 ot_scf_mini 117 9.6 0.004 0.004 81.554 81.945 multiply_cannon 2507 13.6 0.493 0.512 62.614 67.419 multiply_cannon_loop 2507 14.6 0.858 0.889 59.390 62.269 ot_mini 117 10.6 0.001 0.002 44.056 44.450 init_scf_loop 11 6.9 0.000 0.002 36.847 36.848 mp_waitall_1 178456 16.5 26.831 35.753 26.831 35.753 prepare_preconditioner 11 7.9 0.000 0.000 32.608 32.662 make_preconditioner 11 8.9 0.000 0.000 32.608 32.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.159 31.593 rebuild_ks_matrix 128 8.3 0.001 0.001 30.976 31.449 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.022 30.976 31.449 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.950 28.369 multiply_cannon_multrec 20056 15.6 13.381 16.459 22.415 25.500 multiply_cannon_metrocomm3 20056 15.6 0.058 0.062 15.747 24.712 qs_ot_get_derivative 117 11.6 0.001 0.002 24.151 24.519 qs_ot_get_p 128 10.4 0.001 0.001 22.717 23.175 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.972 20.989 apply_single 128 13.6 0.001 0.001 19.971 20.989 ot_diis_step 117 11.6 0.018 0.020 19.795 19.795 qs_ot_p2m_diag 83 11.4 0.267 0.278 18.031 18.053 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.924 16.927 make_m2s 5014 13.6 0.080 0.086 15.471 16.351 multiply_cannon_sync_h2d 20056 15.6 14.113 16.187 14.113 16.187 make_images 5014 14.6 1.180 1.270 15.239 16.116 cp_fm_cholesky_invert 11 10.9 15.496 15.511 15.496 15.511 sum_up_and_integrate 128 10.3 0.070 0.077 14.740 14.766 integrate_v_rspace 128 11.3 0.003 0.003 14.670 14.697 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.763 13.806 calculate_rho_elec 128 8.7 0.132 0.146 13.762 13.805 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.413 13.416 cp_fm_redistribute_end 83 14.4 5.077 13.313 5.093 13.317 cp_fm_diag_elpa_base 83 14.4 7.780 12.667 8.196 13.181 init_scf_run 11 5.9 0.000 0.001 11.211 11.212 scf_env_initial_rho_setup 11 6.9 0.028 0.089 11.211 11.212 make_images_data 5014 15.6 0.062 0.071 9.533 10.860 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.573 9.828 hybrid_alltoall_any 5200 16.5 0.428 1.941 8.212 9.822 multiply_cannon_metrocomm4 17549 15.6 0.062 0.072 3.492 9.122 mp_irecv_dv 50230 16.2 3.370 8.877 3.370 8.877 dbcsr_mm_accdrv_process 41502 16.2 4.684 5.564 8.498 8.595 pw_transfer 1547 11.6 0.083 0.101 8.228 8.345 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.001 8.124 cp_fm_cholesky_decompose 22 10.9 7.828 7.851 7.828 7.851 grid_integrate_task_list 128 12.3 7.300 7.806 7.300 7.806 wfi_extrapolate 11 7.9 0.007 0.052 7.709 7.709 density_rs2pw 128 9.7 0.005 0.006 7.103 7.657 cp_fm_upper_to_full 105 14.5 5.771 7.544 5.771 7.544 fft_wrap_pw1pw2_140 523 13.2 0.469 0.512 6.882 7.007 dbcsr_complete_redistribute 395 12.7 1.211 1.273 5.078 6.856 rs_pw_transfer 1046 11.9 0.013 0.014 5.905 6.503 fft3d_ps 1291 14.7 2.700 2.915 6.279 6.364 calculate_dm_sparse 128 9.5 0.001 0.002 5.895 5.989 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.807 5.818 mp_alltoall_d11v 2415 14.1 4.848 5.781 4.848 5.781 grid_collocate_task_list 128 9.7 5.074 5.545 5.074 5.545 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.744 5.514 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.737 5.439 mp_sum_l 7870 13.0 3.788 5.210 3.788 5.210 potential_pw2rs 128 12.3 0.021 0.023 5.072 5.102 mp_allgather_i34 2507 14.6 1.749 5.046 1.749 5.046 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.726 4.903 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.168 4.212 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.429 4.152 mp_alltoall_i22 716 14.1 2.035 3.960 2.035 3.960 qs_energies_init_hamiltonians 11 5.9 0.064 0.101 3.878 3.917 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=185.307000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=885.272727, yerr=10.428030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.153765E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_ISendRecv 11776 75008. MP_Wait 28330 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.077 0.205 199.830 199.834 qs_mol_dyn_low 1 2.0 0.003 0.005 198.963 198.976 qs_forces 11 3.9 0.012 0.025 198.825 198.843 qs_energies 11 4.9 0.009 0.032 191.510 191.537 scf_env_do_scf 11 5.9 0.001 0.001 173.858 173.871 velocity_verlet 10 3.0 0.001 0.001 130.866 130.869 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 124.411 124.413 qs_scf_new_mos 117 7.6 0.001 0.001 87.489 87.804 qs_scf_loop_do_ot 117 8.6 0.001 0.002 87.489 87.803 ot_scf_mini 117 9.6 0.004 0.009 82.977 83.273 dbcsr_multiply_generic 2507 12.6 0.190 0.195 80.719 81.715 multiply_cannon 2507 13.6 0.553 0.589 55.279 58.333 multiply_cannon_loop 2507 14.6 1.174 1.205 51.247 53.517 init_scf_loop 11 6.9 0.001 0.002 49.304 49.307 prepare_preconditioner 11 7.9 0.000 0.000 45.118 45.145 make_preconditioner 11 8.9 0.000 0.001 45.118 45.145 ot_mini 117 10.6 0.001 0.001 43.433 43.744 make_full_inverse_cholesky 11 9.9 0.000 0.000 38.657 43.726 multiply_cannon_multrec 30084 15.6 13.863 19.413 25.890 30.836 rebuild_ks_matrix 128 8.3 0.001 0.001 29.783 30.125 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 29.782 30.124 mp_waitall_1 153770 16.5 18.774 28.088 18.774 28.088 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.914 27.218 qs_ot_get_p 128 10.4 0.001 0.001 25.595 25.958 qs_ot_get_derivative 117 11.6 0.001 0.002 23.611 23.919 make_m2s 5014 13.6 0.096 0.098 20.786 21.917 make_images 5014 14.6 1.962 2.254 20.476 21.607 qs_ot_p2m_diag 83 11.4 0.343 0.390 21.118 21.174 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.175 19.842 apply_single 128 13.6 0.001 0.001 19.175 19.842 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.748 19.749 ot_diis_step 117 11.6 0.018 0.020 19.707 19.709 cp_fm_cholesky_invert 11 10.9 17.924 17.935 17.924 17.935 cp_fm_upper_to_full 105 14.7 11.242 16.707 11.242 16.707 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.291 16.295 cp_fm_redistribute_end 83 14.4 2.811 16.151 2.840 16.158 cp_fm_diag_elpa_base 83 14.4 12.624 15.412 13.252 15.917 multiply_cannon_metrocomm3 30084 15.6 0.046 0.049 6.897 15.870 sum_up_and_integrate 128 10.3 0.079 0.085 14.541 14.565 integrate_v_rspace 128 11.3 0.003 0.003 14.461 14.488 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.951 13.986 calculate_rho_elec 128 8.7 0.174 0.190 13.950 13.985 dbcsr_complete_redistribute 395 12.7 1.500 1.634 9.397 13.283 make_images_data 5014 15.6 0.064 0.068 11.211 12.989 multiply_cannon_sync_h2d 30084 15.6 11.644 12.694 11.644 12.694 dbcsr_mm_accdrv_process 62264 16.2 7.527 8.498 11.597 12.096 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.823 11.692 init_scf_run 11 5.9 0.000 0.001 11.500 11.502 scf_env_initial_rho_setup 11 6.9 0.099 0.121 11.500 11.501 hybrid_alltoall_any 5200 16.5 0.526 2.228 10.094 11.499 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.439 10.153 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.764 10.003 mp_alltoall_i22 716 14.1 5.648 9.436 5.648 9.436 cp_fm_cholesky_decompose 22 10.9 8.447 8.546 8.447 8.546 pw_transfer 1547 11.6 0.083 0.099 8.255 8.324 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.027 8.101 grid_integrate_task_list 128 12.3 7.524 7.945 7.524 7.945 wfi_extrapolate 11 7.9 0.001 0.001 7.902 7.903 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.863 7.415 density_rs2pw 128 9.7 0.005 0.006 6.972 7.264 mp_irecv_dv 76098 16.2 2.719 7.142 2.719 7.142 fft_wrap_pw1pw2_140 523 13.2 0.470 0.477 6.974 7.064 calculate_dm_sparse 128 9.5 0.001 0.002 6.321 6.400 fft3d_ps 1291 14.7 2.795 2.879 6.274 6.330 rs_pw_transfer 1046 11.9 0.013 0.014 5.505 5.825 grid_collocate_task_list 128 9.7 5.203 5.734 5.203 5.734 mp_alltoall_d11v 2415 14.1 5.352 5.715 5.352 5.715 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.647 5.702 potential_pw2rs 128 12.3 0.024 0.024 4.731 4.739 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.579 4.658 qs_energies_init_hamiltonians 11 5.9 0.015 0.049 4.581 4.603 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.463 4.593 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.292 4.344 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=199.834000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.181818, yerr=18.408586 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.507574E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_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 0.151 0.446 177.486 177.487 qs_mol_dyn_low 1 2.0 0.003 0.003 176.384 176.397 qs_forces 11 3.9 0.035 0.054 176.199 176.219 qs_energies 11 4.9 0.058 0.071 168.858 168.865 scf_env_do_scf 11 5.9 0.001 0.001 151.029 151.044 velocity_verlet 10 3.0 0.001 0.001 114.785 114.789 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 114.493 114.494 qs_scf_new_mos 118 7.6 0.001 0.001 78.529 78.615 qs_scf_loop_do_ot 118 8.6 0.001 0.001 78.529 78.614 dbcsr_multiply_generic 2529 12.6 0.183 0.190 75.113 75.523 ot_scf_mini 118 9.6 0.004 0.004 74.058 74.135 multiply_cannon 2529 13.6 0.614 0.662 55.264 59.419 multiply_cannon_loop 2529 14.6 0.451 0.461 50.497 51.373 ot_mini 118 10.6 0.001 0.001 40.151 40.211 init_scf_loop 11 6.9 0.000 0.000 36.381 36.382 mp_waitall_1 130746 16.6 26.022 32.728 26.022 32.728 prepare_preconditioner 11 7.9 0.000 0.000 32.586 32.610 make_preconditioner 11 8.9 0.000 0.000 32.586 32.610 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.458 30.730 rebuild_ks_matrix 129 8.3 0.001 0.001 28.823 28.902 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.822 28.901 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.354 26.427 multiply_cannon_multrec 10116 15.6 10.550 15.308 18.354 21.306 qs_ot_get_p 129 10.4 0.001 0.001 20.937 21.029 qs_ot_get_derivative 118 11.6 0.002 0.002 20.186 20.251 ot_diis_step 118 11.6 0.020 0.021 19.892 19.892 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.454 19.716 apply_single 129 13.6 0.001 0.001 19.453 19.716 multiply_cannon_metrocomm3 10116 15.6 0.022 0.024 12.199 19.615 cp_fm_cholesky_invert 11 10.9 18.714 18.721 18.714 18.721 make_m2s 5058 13.6 0.067 0.072 16.172 18.525 make_images 5058 14.6 2.327 2.890 15.863 18.210 qs_ot_p2m_diag 84 11.4 0.502 0.510 17.068 17.090 cp_dbcsr_syevd 84 12.4 0.005 0.005 15.870 15.888 sum_up_and_integrate 129 10.3 0.104 0.110 14.081 14.131 integrate_v_rspace 129 11.3 0.004 0.004 13.978 14.023 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.194 13.232 calculate_rho_elec 129 8.7 0.259 0.270 13.193 13.231 cp_fm_diag_elpa 84 13.4 0.000 0.000 12.627 12.630 cp_fm_diag_elpa_base 84 14.4 12.359 12.451 12.616 12.620 multiply_cannon_sync_h2d 10116 15.6 11.717 12.452 11.717 12.452 make_images_data 5058 15.6 0.053 0.062 9.744 12.403 hybrid_alltoall_any 5245 16.5 0.841 3.785 9.516 11.607 init_scf_run 11 5.9 0.000 0.001 10.922 10.922 scf_env_initial_rho_setup 11 6.9 0.008 0.009 10.921 10.922 cp_fm_cholesky_decompose 22 10.9 8.243 8.350 8.243 8.350 grid_integrate_task_list 129 12.3 7.783 8.225 7.783 8.225 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.157 8.198 dbcsr_mm_accdrv_process 20934 16.1 2.830 3.798 7.434 8.156 pw_transfer 1559 11.6 0.083 0.091 7.631 7.645 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.403 7.422 multiply_cannon_metrocomm1 10116 15.6 0.029 0.030 4.515 7.347 wfi_extrapolate 11 7.9 0.001 0.001 7.303 7.303 mp_allgather_i34 2529 14.6 2.930 6.989 2.930 6.989 fft_wrap_pw1pw2_140 527 13.2 0.496 0.513 6.453 6.476 calculate_dm_sparse 129 9.5 0.001 0.001 6.240 6.319 density_rs2pw 129 9.7 0.005 0.006 5.993 6.278 dbcsr_complete_redistribute 397 12.7 2.195 2.428 5.520 5.899 grid_collocate_task_list 129 9.7 5.539 5.827 5.539 5.827 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.641 5.652 fft3d_ps 1301 14.7 2.745 2.814 5.556 5.589 mp_alltoall_d11v 2429 14.1 4.637 5.362 4.637 5.362 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 5.301 5.301 rs_pw_transfer 1054 12.0 0.013 0.013 4.395 4.720 multiply_cannon_metrocomm4 7587 15.6 0.024 0.026 1.864 4.340 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.304 4.333 mp_irecv_dv 29102 15.9 1.827 4.256 1.827 4.256 potential_pw2rs 129 12.3 0.027 0.028 4.224 4.236 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.679 4.023 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.557 3.858 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.746 3.773 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.597 3.680 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.487000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1403.181818, yerr=44.271514 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 2.289091E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 59908. MP_Allreduce 10870 1518. MP_Sync 86 MP_Alltoall 1700 36954383. MP_ISendRecv 3556 218624. MP_Wait 11506 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.090 0.130 294.740 294.741 qs_mol_dyn_low 1 2.0 0.003 0.003 293.947 293.958 qs_forces 11 3.9 0.020 0.020 293.837 293.841 qs_energies 11 4.9 0.002 0.002 285.233 285.246 scf_env_do_scf 11 5.9 0.001 0.001 263.139 263.151 velocity_verlet 10 3.0 0.001 0.001 211.102 211.112 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 137.491 137.493 init_scf_loop 11 6.9 0.000 0.000 125.385 125.389 prepare_preconditioner 11 7.9 0.000 0.000 120.624 120.655 make_preconditioner 11 8.9 0.000 0.000 120.623 120.655 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.274 117.750 qs_scf_new_mos 116 7.6 0.001 0.001 95.079 95.243 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.078 95.242 ot_scf_mini 116 9.6 0.004 0.004 90.294 90.386 dbcsr_multiply_generic 2485 12.5 0.212 0.219 84.133 84.840 cp_fm_upper_to_full 104 14.8 52.715 76.066 52.715 76.066 multiply_cannon 2485 13.5 0.686 0.713 59.464 60.033 multiply_cannon_loop 2485 14.5 0.469 0.474 55.738 57.389 ot_mini 116 10.6 0.001 0.001 45.087 45.206 dbcsr_complete_redistribute 393 12.7 3.988 4.021 30.117 43.177 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.664 39.744 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.305 37.322 mp_alltoall_i22 712 14.1 22.139 35.150 22.139 35.150 cp_fm_cholesky_invert 11 10.9 34.033 34.041 34.033 34.041 rebuild_ks_matrix 127 8.3 0.001 0.001 33.844 33.906 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.844 33.906 mp_waitall_1 104546 16.7 29.260 33.227 29.260 33.227 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.583 31.649 qs_ot_get_p 127 10.4 0.001 0.001 29.627 29.734 qs_ot_p2m_diag 82 11.4 0.868 0.874 25.367 25.400 qs_ot_get_derivative 116 11.6 0.001 0.002 24.756 24.853 cp_dbcsr_syevd 82 12.4 0.005 0.006 23.581 23.582 multiply_cannon_metrocomm3 9940 15.5 0.023 0.023 19.610 21.192 make_m2s 4970 13.5 0.076 0.078 19.907 20.937 make_images 4970 14.5 3.745 3.867 19.439 20.470 ot_diis_step 116 11.6 0.022 0.023 20.296 20.296 cp_fm_diag_elpa 82 13.4 0.000 0.000 20.227 20.230 cp_fm_diag_elpa_base 82 14.4 15.841 17.457 20.221 20.224 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.497 19.769 apply_single 127 13.6 0.001 0.001 19.496 19.769 multiply_cannon_multrec 9940 15.5 10.410 12.190 17.985 18.131 sum_up_and_integrate 127 10.3 0.192 0.194 15.676 15.769 integrate_v_rspace 127 11.3 0.004 0.004 15.483 15.576 multiply_cannon_sync_h2d 9940 15.5 15.537 15.548 15.537 15.548 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.145 15.159 calculate_rho_elec 127 8.7 0.479 0.480 15.145 15.159 make_images_data 4970 15.5 0.059 0.063 10.612 12.564 hybrid_alltoall_any 5155 16.4 1.293 3.029 10.596 12.338 init_scf_run 11 5.9 0.000 0.001 12.168 12.168 scf_env_initial_rho_setup 11 6.9 0.006 0.012 12.168 12.168 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.668 9.745 cp_fm_cholesky_decompose 22 10.9 9.282 9.335 9.282 9.335 dbcsr_mm_accdrv_process 20590 16.0 3.759 5.640 7.340 9.164 wfi_extrapolate 11 7.9 0.001 0.001 8.698 8.698 grid_integrate_task_list 127 12.3 8.481 8.664 8.481 8.664 pw_transfer 1535 11.6 0.092 0.093 8.557 8.564 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.320 8.327 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 7.952 7.952 fft_wrap_pw1pw2_140 519 13.2 0.519 0.522 7.310 7.324 mp_alltoall_d11v 2401 14.1 7.042 7.187 7.042 7.187 calculate_dm_sparse 127 9.5 0.001 0.001 6.751 6.835 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.542 6.616 fft3d_ps 1281 14.7 2.739 2.745 6.397 6.418 grid_collocate_task_list 127 9.7 6.289 6.328 6.289 6.328 density_rs2pw 127 9.7 0.005 0.005 6.249 6.282 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.094 6.176 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=294.741000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2136.454545, yerr=63.382481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 1.260343E+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 4181941. 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 0.087 0.350 86.045 86.046 qs_energies 1 2.0 0.000 0.000 84.987 85.119 ls_scf 1 3.0 0.005 0.023 84.027 84.066 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.620 72.779 multiply_cannon 111 7.7 0.018 0.020 55.920 57.149 multiply_cannon_loop 111 8.7 0.211 0.224 52.518 54.001 ls_scf_main 1 4.0 0.001 0.014 52.284 52.307 density_matrix_trs4 2 5.0 0.002 0.003 46.725 46.845 ls_scf_init_scf 1 4.0 0.000 0.001 28.476 28.498 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.224 27.272 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.093 25.125 mp_waitall_1 11316 10.9 22.566 24.978 22.566 24.978 multiply_cannon_multrec 2664 9.7 8.177 8.971 15.488 17.284 multiply_cannon_sync_h2d 2664 9.7 13.590 14.852 13.590 14.852 make_m2s 222 7.7 0.008 0.010 13.111 13.558 make_images 222 8.7 0.098 0.108 13.089 13.538 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.779 12.264 make_images_data 222 9.7 0.004 0.005 7.637 8.227 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.453 8.085 hybrid_alltoall_any 227 10.6 0.215 1.838 6.577 7.986 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.616 6.933 7.892 dbcsr_mm_accdrv_process_sort 4760 11.4 6.222 7.110 6.222 7.110 calculate_norms 4752 9.8 5.520 6.183 5.520 6.183 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.091 5.221 mp_sum_l 807 5.4 3.221 4.696 3.221 4.696 multiply_cannon_metrocomm4 2442 9.7 0.011 0.015 2.081 3.823 mp_irecv_dv 6231 10.9 2.064 3.788 2.064 3.788 make_images_sizes 222 9.7 0.000 0.000 0.798 3.502 mp_alltoall_i44 222 10.7 0.798 3.501 0.798 3.501 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.261 3.417 arnoldi_extremal 4 6.8 0.000 0.000 3.295 3.331 arnoldi_normal_ev 4 7.8 0.001 0.003 3.295 3.331 ls_scf_post 1 4.0 0.014 0.072 3.262 3.285 build_subspace 16 8.4 0.009 0.012 3.186 3.189 ls_scf_store_result 1 5.0 0.000 0.000 2.874 2.923 dbcsr_special_finalize 555 9.7 0.005 0.006 2.324 2.810 dbcsr_merge_single_wm 555 10.7 0.461 0.607 2.316 2.801 make_images_pack 222 9.7 2.206 2.619 2.208 2.620 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.314 2.556 dbcsr_sort_data 658 11.4 2.112 2.554 2.112 2.554 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.454 2.064 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.258 2.331 buffer_matrices_ensure_size 222 8.7 1.757 2.127 1.757 2.127 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.865 1.888 rebuild_ks_matrix 3 7.3 0.000 0.000 1.856 1.878 qs_ks_build_kohn_sham_matrix 3 8.3 0.036 0.057 1.856 1.878 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.046000, 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/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 2.103456E+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 0.085 0.126 91.928 91.950 qs_energies 1 2.0 0.000 0.000 91.198 91.208 ls_scf 1 3.0 0.000 0.000 89.885 89.896 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.963 76.342 multiply_cannon 111 7.7 0.030 0.041 53.392 57.774 ls_scf_main 1 4.0 0.000 0.000 55.387 55.392 multiply_cannon_loop 111 8.7 0.116 0.122 50.083 53.554 density_matrix_trs4 2 5.0 0.002 0.003 49.742 49.965 ls_scf_init_scf 1 4.0 0.000 0.001 30.949 30.951 mp_waitall_1 9246 10.9 21.508 30.088 21.508 30.088 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.806 29.906 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.378 27.392 multiply_cannon_multrec 1332 9.7 13.130 16.330 22.340 26.631 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.982 20.786 make_m2s 222 7.7 0.006 0.007 15.543 16.230 make_images 222 8.7 1.575 1.974 15.513 16.200 dbcsr_mm_accdrv_process 4041 10.4 0.271 0.453 8.807 10.383 make_images_data 222 9.7 0.004 0.004 8.968 9.962 dbcsr_mm_accdrv_process_sort 4041 11.4 8.401 9.931 8.401 9.931 hybrid_alltoall_any 227 10.6 0.519 2.468 8.406 9.494 mp_sum_l 807 5.4 5.741 9.177 5.741 9.177 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.230 7.681 mp_irecv_dv 3311 11.0 3.210 7.624 3.210 7.624 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.503 7.378 calculate_norms 2376 9.8 5.996 6.662 5.996 6.662 multiply_cannon_sync_h2d 1332 9.7 4.784 6.095 4.784 6.095 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.042 5.253 arnoldi_extremal 4 6.8 0.000 0.000 4.669 4.691 arnoldi_normal_ev 4 7.8 0.001 0.005 4.669 4.691 build_subspace 16 8.4 0.014 0.021 4.411 4.415 ls_scf_post 1 4.0 0.000 0.000 3.549 3.559 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.123 3.355 ls_scf_store_result 1 5.0 0.000 0.000 3.232 3.349 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.215 2.736 3.217 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.177 2.695 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.523 2.616 mp_allgather_i34 111 8.7 1.019 2.539 1.019 2.539 make_images_pack 222 9.7 2.022 2.373 2.024 2.375 dbcsr_sort_data 436 11.2 1.834 2.051 1.834 2.051 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.950000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1760.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 2.699440E+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 0.053 0.115 95.204 95.219 qs_energies 1 2.0 0.000 0.000 94.409 94.416 ls_scf 1 3.0 0.000 0.000 92.807 92.814 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.330 77.667 ls_scf_main 1 4.0 0.000 0.000 57.669 57.684 multiply_cannon 111 7.7 0.045 0.128 53.345 57.006 multiply_cannon_loop 111 8.7 0.099 0.104 49.758 54.104 density_matrix_trs4 2 5.0 0.002 0.003 51.772 52.002 mp_waitall_1 7374 11.0 24.256 34.833 24.256 34.833 ls_scf_init_scf 1 4.0 0.000 0.001 31.562 31.569 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.022 30.129 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.610 27.625 multiply_cannon_multrec 888 9.7 12.611 15.188 21.209 24.315 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.119 24.158 make_m2s 222 7.7 0.006 0.007 16.999 18.252 make_images 222 8.7 1.968 2.272 16.960 18.210 hybrid_alltoall_any 227 10.6 0.619 2.858 9.417 10.831 make_images_data 222 9.7 0.003 0.004 9.674 10.644 dbcsr_mm_accdrv_process 3754 10.4 0.325 0.750 8.119 9.611 mp_sum_l 807 5.4 5.457 9.120 5.457 9.120 dbcsr_mm_accdrv_process_sort 3754 11.4 7.671 8.862 7.671 8.862 multiply_cannon_sync_h2d 888 9.7 6.004 7.624 6.004 7.624 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 4.085 7.280 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.223 7.127 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.471 7.106 mp_irecv_dv 2335 11.1 2.456 7.058 2.456 7.058 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.917 5.148 arnoldi_extremal 4 6.8 0.000 0.000 5.053 5.073 arnoldi_normal_ev 4 7.8 0.005 0.022 5.053 5.073 build_subspace 16 8.4 0.014 0.020 4.739 4.747 calculate_norms 1584 9.8 4.255 4.645 4.255 4.645 mp_allgather_i34 111 8.7 1.424 3.789 1.424 3.789 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.404 3.740 ls_scf_post 1 4.0 0.000 0.000 3.576 3.583 dbcsr_matrix_vector_mult_local 304 10.0 3.006 3.579 3.008 3.581 ls_scf_store_result 1 5.0 0.000 0.000 3.295 3.392 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.760 2.856 make_images_sizes 222 9.7 0.000 0.000 1.024 2.296 mp_alltoall_i44 222 10.7 1.024 2.296 1.024 2.296 make_images_pack 222 9.7 1.808 2.121 1.811 2.124 dbcsr_sort_data 325 11.1 1.874 2.075 1.874 2.075 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.219000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2223.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 3.369869E+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 0.059 0.094 97.043 97.044 qs_energies 1 2.0 0.000 0.000 96.274 96.301 ls_scf 1 3.0 0.000 0.000 94.606 94.623 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.273 78.522 ls_scf_main 1 4.0 0.000 0.000 58.653 58.667 multiply_cannon 111 7.7 0.056 0.172 51.549 55.736 density_matrix_trs4 2 5.0 0.002 0.003 52.616 52.736 multiply_cannon_loop 111 8.7 0.114 0.125 46.537 49.277 ls_scf_init_scf 1 4.0 0.000 0.001 32.731 32.754 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.516 31.586 mp_waitall_1 6438 11.0 22.726 29.575 22.726 29.575 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.878 28.890 multiply_cannon_multrec 1332 9.7 14.197 17.104 22.033 25.449 make_m2s 222 7.7 0.006 0.008 21.140 22.523 make_images 222 8.7 3.135 3.597 21.090 22.476 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.248 16.481 make_images_data 222 9.7 0.004 0.004 11.806 13.376 hybrid_alltoall_any 227 10.6 0.794 3.735 11.267 13.112 dbcsr_mm_accdrv_process 3641 10.4 0.221 0.406 7.478 8.972 dbcsr_mm_accdrv_process_sort 3641 11.4 7.103 8.559 7.103 8.559 mp_sum_l 807 5.4 3.993 7.068 3.993 7.068 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.091 6.185 multiply_cannon_sync_h2d 1332 9.7 5.536 6.175 5.536 6.175 mp_irecv_dv 3229 10.9 2.068 6.108 2.068 6.108 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.050 5.517 arnoldi_extremal 4 6.8 0.000 0.000 5.199 5.211 arnoldi_normal_ev 4 7.8 0.001 0.004 5.199 5.211 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.498 4.876 build_subspace 16 8.4 0.014 0.021 4.864 4.872 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.525 4.757 calculate_norms 2376 9.8 4.194 4.506 4.194 4.506 mp_allgather_i34 111 8.7 2.124 4.366 2.124 4.366 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.576 3.874 dbcsr_matrix_vector_mult_local 304 10.0 3.172 3.679 3.174 3.680 dbcsr_sort_data 658 11.4 3.105 3.450 3.105 3.450 ls_scf_post 1 4.0 0.000 0.000 3.223 3.250 dbcsr_special_finalize 555 9.7 0.006 0.007 2.851 3.221 dbcsr_merge_single_wm 555 10.7 0.540 0.666 2.843 3.213 ls_scf_store_result 1 5.0 0.000 0.000 2.952 3.018 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.912 2.966 dbcsr_data_release 10477 10.7 1.579 2.390 1.579 2.390 dbcsr_finalize 304 7.8 0.049 0.062 1.802 1.963 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.950 1.961 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.044000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 4.643254E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.088 99.064 99.065 qs_energies 1 2.0 0.000 0.000 97.946 97.951 ls_scf 1 3.0 0.000 0.000 96.024 96.028 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.074 77.318 ls_scf_main 1 4.0 0.000 0.000 61.295 61.317 multiply_cannon 111 7.7 0.091 0.172 54.807 59.741 density_matrix_trs4 2 5.0 0.002 0.003 54.314 54.394 multiply_cannon_loop 111 8.7 0.069 0.077 50.206 52.238 mp_waitall_1 5481 11.0 25.684 32.349 25.684 32.349 ls_scf_init_scf 1 4.0 0.010 0.020 31.135 31.143 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.423 29.459 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.148 27.158 multiply_cannon_multrec 444 9.7 14.011 16.361 21.041 22.952 make_m2s 222 7.7 0.004 0.005 17.369 19.934 make_images 222 8.7 3.714 4.435 17.307 19.873 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.529 15.319 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.232 14.713 make_images_data 222 9.7 0.003 0.004 9.726 12.126 hybrid_alltoall_any 227 10.6 0.791 3.788 9.525 12.034 dbcsr_mm_accdrv_process 3003 10.4 0.154 0.366 6.732 7.845 dbcsr_mm_accdrv_process_sort 3003 11.4 6.412 7.499 6.412 7.499 multiply_cannon_sync_h2d 444 9.7 6.501 7.219 6.501 7.219 mp_allgather_i34 111 8.7 2.836 7.008 2.836 7.008 arnoldi_extremal 4 6.8 0.000 0.000 5.764 5.773 arnoldi_normal_ev 4 7.8 0.006 0.017 5.764 5.773 build_subspace 16 8.4 0.015 0.020 5.365 5.375 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.572 4.738 mp_sum_l 807 5.4 2.943 4.576 2.943 4.576 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.137 4.328 dbcsr_matrix_vector_mult_local 304 10.0 3.664 4.133 3.666 4.135 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.710 4.021 mp_irecv_dv 1241 11.2 1.690 3.994 1.690 3.994 calculate_norms 792 9.8 3.543 3.691 3.543 3.691 ls_scf_post 1 4.0 0.000 0.000 3.593 3.598 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.401 3.505 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.074 3.462 ls_scf_store_result 1 5.0 0.000 0.000 3.366 3.417 make_images_sizes 222 9.7 0.000 0.000 1.008 3.207 mp_alltoall_i44 222 10.7 1.008 3.206 1.008 3.206 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.414 2.419 rebuild_ks_matrix 3 7.3 0.000 0.000 2.380 2.386 qs_ks_build_kohn_sham_matrix 3 8.3 0.023 0.028 2.380 2.386 dbcsr_finalize 304 7.8 0.062 0.078 2.203 2.304 dbcsr_merge_all 275 8.9 0.474 0.533 2.047 2.135 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.065000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3621.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/556e6c8915a00487f3d8940ac2d8b381725bbdbf_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 8.712958E+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 0.175 0.304 106.634 106.669 qs_energies 1 2.0 0.000 0.000 104.883 104.897 ls_scf 1 3.0 0.000 0.000 101.917 101.930 dbcsr_multiply_generic 111 6.7 0.023 0.026 75.753 75.875 ls_scf_main 1 4.0 0.000 0.000 64.423 64.444 density_matrix_trs4 2 5.0 0.002 0.003 55.600 55.647 multiply_cannon 111 7.7 0.184 0.323 48.441 50.106 multiply_cannon_loop 111 8.7 0.068 0.070 45.129 45.815 ls_scf_init_scf 1 4.0 0.001 0.001 33.814 33.822 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.254 32.268 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.440 29.447 make_m2s 222 7.7 0.005 0.005 23.501 24.342 make_images 222 8.7 4.565 4.942 23.395 24.236 mp_waitall_1 4569 11.1 20.477 23.939 20.477 23.939 multiply_cannon_multrec 444 9.7 17.909 18.895 22.559 23.402 hybrid_alltoall_any 227 10.6 1.655 3.614 12.607 15.413 make_images_data 222 9.7 0.003 0.003 12.751 15.043 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.131 9.640 multiply_cannon_sync_h2d 444 9.7 8.844 8.890 8.844 8.890 arnoldi_extremal 4 6.8 0.000 0.000 7.396 7.405 arnoldi_normal_ev 4 7.8 0.003 0.009 7.396 7.405 build_subspace 16 8.4 0.026 0.036 6.841 6.855 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.444 5.592 dbcsr_matrix_vector_mult_local 304 10.0 4.983 5.259 4.985 5.261 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.949 5.191 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.809 4.902 dbcsr_mm_accdrv_process 1814 10.4 0.294 0.444 4.481 4.648 dbcsr_mm_accdrv_process_sort 1814 11.4 4.119 4.249 4.119 4.249 ls_scf_post 1 4.0 0.000 0.000 3.680 3.694 make_images_sizes 222 9.7 0.000 0.000 1.448 3.553 mp_alltoall_i44 222 10.7 1.448 3.552 1.448 3.552 ls_scf_store_result 1 5.0 0.000 0.000 3.378 3.394 calculate_norms 792 9.8 3.242 3.277 3.242 3.277 dbcsr_finalize 304 7.8 0.082 0.089 3.088 3.132 mp_allgather_i34 111 8.7 0.967 3.006 0.967 3.006 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.935 2.936 dbcsr_merge_all 275 8.9 0.892 0.918 2.864 2.908 dbcsr_complete_redistribute 5 7.6 1.436 1.467 2.771 2.901 dbcsr_data_release 12724 10.6 2.353 2.882 2.353 2.882 matrix_ls_to_qs 2 6.0 0.000 0.000 2.425 2.559 dbcsr_sort_data 325 11.1 2.435 2.501 2.435 2.501 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.373 2.382 rebuild_ks_matrix 3 7.3 0.000 0.000 2.307 2.316 qs_ks_build_kohn_sham_matrix 3 8.3 0.021 0.028 2.307 2.316 dbcsr_new_transposed 4 7.5 0.244 0.253 2.275 2.284 dbcsr_frobenius_norm 74 6.6 2.058 2.131 2.189 2.218 dbcsr_add_d 103 6.2 0.000 0.000 2.146 2.210 dbcsr_add_anytype 103 7.2 0.859 0.891 2.146 2.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.669000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6811.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 556e6c8915a00487f3d8940ac2d8b381725bbdbf Summary: empty Status: OK