=== 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: 859a9818d1d32d70b0cbe2332154413c4508ef44 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/01 job id: 45197923 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/02 job id: 45197924 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/03 job id: 45197925 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/04 job id: 45197926 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/05 job id: 45197927 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/06 job id: 45197928 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/07 job id: 45197930 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/08 job id: 45197932 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/09 job id: 45197934 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/10 job id: 45197936 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/11 job id: 45197937 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/12 job id: 45197938 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/13 job id: 45197940 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/14 job id: 45197941 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/15 job id: 45197945 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/16 job id: 45197946 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/17 job id: 45197948 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/18 job id: 45197950 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/19 job id: 45197952 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/20 job id: 45197953 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/21 job id: 45197954 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/22 job id: 45197955 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/23 job id: 45197956 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/24 job id: 45197958 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/25 job id: 45197960 --- 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/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/26 job id: 45197961 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/27 job id: 45197962 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 0.031 0.041 142.915 142.916 farming_run 1 2.0 142.048 142.049 142.848 142.849 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.461789E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 231 1098811. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 119.805 119.805 qs_energies 1 2.0 0.000 0.000 119.532 119.536 mp2_main 1 3.0 0.000 0.000 115.854 115.858 mp2_gpw_main 1 4.0 0.019 0.022 114.415 114.418 mp2_ri_gpw_compute_in 1 5.0 0.172 0.175 94.014 94.474 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.393 55.854 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.693 47.127 get_2c_integrals 1 6.0 0.000 0.001 37.851 38.447 integrate_v_rspace 273 8.0 0.439 0.454 25.083 30.307 pw_transfer 6555 10.6 0.375 0.389 27.391 27.881 grid_integrate_task_list 273 9.0 20.898 26.610 20.898 26.610 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.040 26.560 fft_wrap_pw1pw2_100 2178 12.4 1.189 1.366 23.544 24.079 rpa_ri_compute_en 1 5.0 0.001 0.001 20.292 20.499 compute_2c_integrals 1 7.0 0.006 0.006 19.840 19.842 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.907 19.405 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.433 18.904 19.404 cp_fm_cholesky_decompose 12 8.2 18.337 19.037 18.337 19.037 cholesky_decomp 1 7.0 0.000 0.000 16.852 17.473 fft3d_s 5443 13.4 16.141 16.576 16.163 16.598 ao_to_mo_and_store_B_mult_1 272 7.0 10.860 15.586 10.860 15.586 calculate_wavefunction 272 8.0 5.433 5.584 12.533 13.185 rpa_num_int 1 6.0 0.000 0.001 11.010 11.020 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.912 10.997 calc_mat_Q 8 8.0 0.000 0.000 9.402 9.490 contract_S_to_Q 8 9.0 0.000 0.000 8.823 8.909 create_integ_mat 1 6.0 0.014 0.028 8.723 8.733 calc_potential_gpw 544 9.5 0.005 0.006 8.279 8.713 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.228 8.558 parallel_gemm_fm 14 9.1 0.000 0.000 8.401 8.489 parallel_gemm_fm_cosma 14 10.1 8.401 8.489 8.401 8.489 potential_pw2rs 545 10.0 0.108 0.110 7.676 8.312 collocate_single_gaussian 272 10.0 0.040 0.042 7.472 7.802 array2fm 1 7.0 0.000 0.000 6.742 7.335 pw_scatter_s 2720 13.7 4.439 4.661 4.439 4.661 pw_gather_s 2722 13.2 3.846 4.130 3.846 4.130 scf_env_do_scf 1 3.0 0.000 0.000 3.376 3.376 init_scf_loop 1 4.0 0.000 0.000 3.218 3.218 array2fm_buffer_send 1 8.0 2.924 3.149 2.924 3.149 prepare_preconditioner 1 5.0 0.000 0.000 2.968 2.969 make_preconditioner 1 6.0 0.000 0.000 2.930 2.931 make_full_all 1 7.0 0.000 0.000 2.893 2.893 cp_fm_syevd 4 7.5 0.000 0.000 2.807 2.811 cp_fm_redistribute_end 4 8.5 1.274 2.544 1.275 2.544 cp_fm_syevd_base 4 8.5 1.266 2.533 1.266 2.533 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=114.414224, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 0.030 0.041 403.575 403.577 farming_run 1 2.0 402.661 402.671 403.513 403.516 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.226826E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 18339309. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.057 211.376 211.377 qs_energies 1 2.0 0.000 0.000 211.111 211.118 scf_env_do_scf 1 3.0 0.000 0.000 107.513 107.513 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.303 106.311 rebuild_ks_matrix 4 6.0 0.000 0.000 106.301 106.309 qs_ks_build_kohn_sham_matrix 4 7.0 0.059 0.068 106.301 106.309 hfx_ks_matrix 4 8.0 0.001 0.001 105.846 105.849 integrate_four_center 4 9.0 0.144 0.452 105.845 105.848 mp2_main 1 3.0 0.000 0.000 103.257 103.264 mp2_gpw_main 1 4.0 0.033 0.046 102.060 102.067 integrate_four_center_main 4 10.0 0.122 0.498 96.727 99.495 integrate_four_center_bin 265 11.0 96.605 98.997 96.605 98.997 init_scf_loop 1 4.0 0.000 0.000 92.932 92.933 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.745 75.810 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.474 55.528 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 42.363 47.328 integrate_v_rspace 95 8.0 0.401 0.568 28.810 33.624 pw_transfer 2240 10.6 0.146 0.161 29.906 30.323 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.937 29.357 grid_integrate_task_list 95 9.0 24.024 29.047 24.024 29.047 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 27.128 28.815 ao_to_mo_and_store_B_mult_1 91 7.0 10.429 28.099 10.429 28.099 fft_wrap_pw1pw2_100 730 12.4 1.236 1.353 26.613 27.128 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.825 1.907 25.427 25.436 get_2c_integrals 1 6.0 0.000 0.000 20.144 20.202 compute_2c_integrals 1 7.0 0.003 0.004 19.123 19.134 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.732 18.959 mp2_eri_2c_integrate_gpw 1 9.0 1.742 1.847 18.731 18.959 fft3d_s 1823 13.4 18.417 18.927 18.431 18.941 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.575 14.576 calculate_wavefunction 91 8.0 2.008 2.040 9.733 10.002 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.587 8.766 9.670 potential_pw2rs 186 10.0 0.033 0.034 8.676 9.237 local_gemm 172 8.0 8.210 9.084 8.210 9.084 mp2_ri_gpw_compute_en_comm 22 7.0 0.523 0.549 8.445 8.982 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.170 8.485 collocate_single_gaussian 91 10.0 0.017 0.019 7.830 8.076 calc_potential_gpw 182 9.5 0.002 0.002 7.874 8.037 mp_sendrecv_dm3 2068 8.0 6.421 6.951 6.421 6.951 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.407 6.346 6.407 pw_gather_s 912 13.2 4.934 5.351 4.934 5.351 mp_sync 37 10.5 3.372 5.165 3.372 5.165 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.063075, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 452.046848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 578578. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.126 66.493 66.496 qs_mol_dyn_low 1 2.0 0.007 0.032 66.073 66.081 qs_forces 11 3.9 0.008 0.027 65.913 65.916 qs_energies 11 4.9 0.002 0.008 64.143 64.158 scf_env_do_scf 11 5.9 0.001 0.002 57.036 57.037 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 54.129 54.130 qs_scf_new_mos 108 7.5 0.000 0.001 40.148 40.418 qs_scf_loop_do_ot 108 8.5 0.001 0.001 40.147 40.418 ot_scf_mini 108 9.5 0.002 0.003 38.328 38.506 dbcsr_multiply_generic 2286 12.5 0.094 0.096 37.385 37.891 velocity_verlet 10 3.0 0.001 0.002 31.948 31.948 multiply_cannon 2286 13.5 0.183 0.190 27.808 29.353 multiply_cannon_loop 2286 14.5 1.457 1.553 26.546 28.102 ot_mini 108 10.5 0.001 0.002 22.241 22.507 qs_ot_get_derivative 108 11.5 0.001 0.002 19.049 19.246 mp_waitall_1 245248 16.5 11.286 17.058 11.286 17.058 multiply_cannon_metrocomm3 54864 15.5 0.069 0.074 6.695 13.737 qs_ot_get_p 119 10.4 0.001 0.001 10.993 11.272 multiply_cannon_multrec 54864 15.5 4.197 6.510 7.683 11.159 rebuild_ks_matrix 119 8.3 0.000 0.000 10.376 10.549 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 10.376 10.549 qs_ks_update_qs_env 119 7.6 0.001 0.001 9.270 9.421 mp_sum_l 7207 12.9 6.177 8.090 6.177 8.090 qs_ot_p2m_diag 50 11.0 0.004 0.006 7.496 7.571 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.647 7.094 multiply_cannon_sync_h2d 54864 15.5 5.756 6.942 5.756 6.942 sum_up_and_integrate 119 10.3 0.012 0.014 6.514 6.520 integrate_v_rspace 119 11.3 0.003 0.003 6.502 6.509 cp_dbcsr_syevd 50 12.0 0.003 0.004 6.441 6.442 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.287 6.406 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.026 6.174 calculate_rho_elec 119 8.7 0.012 0.017 6.025 6.174 cp_fm_diag_elpa 50 13.0 0.000 0.000 5.817 5.825 cp_fm_redistribute_end 50 14.0 2.944 5.744 2.970 5.760 cp_fm_diag_elpa_base 50 14.0 2.772 5.568 2.779 5.582 init_scf_run 11 5.9 0.000 0.001 5.474 5.474 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.474 5.474 rs_pw_transfer 974 11.9 0.011 0.012 4.766 4.894 dbcsr_mm_accdrv_process 76910 16.1 1.113 1.836 3.409 4.892 multiply_cannon_metrocomm1 54864 15.5 0.054 0.058 2.478 3.968 density_rs2pw 119 9.7 0.004 0.006 3.758 3.902 potential_pw2rs 119 12.3 0.004 0.004 3.685 3.724 pw_transfer 1439 11.6 0.053 0.059 3.404 3.494 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 3.327 3.421 calculate_dm_sparse 119 9.5 0.000 0.001 3.207 3.362 make_m2s 4572 13.5 0.053 0.055 3.150 3.256 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.030 3.241 apply_single 119 13.6 0.000 0.000 3.030 3.241 fft3d_ps 1201 14.6 0.373 0.482 3.101 3.195 make_images 4572 14.5 0.133 0.139 3.068 3.174 jit_kernel_multiply 13 15.8 2.235 2.986 2.235 2.986 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.792 2.890 ot_diis_step 108 11.5 0.008 0.018 2.866 2.867 init_scf_loop 11 6.9 0.001 0.010 2.864 2.865 calculate_first_density_matrix 1 7.0 0.000 0.004 2.807 2.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.643 2.645 wfi_extrapolate 11 7.9 0.001 0.001 2.570 2.570 fft_wrap_pw1pw2_140 487 13.2 0.078 0.094 2.467 2.562 mp_alltoall_d11v 2130 13.8 2.298 2.426 2.298 2.426 mp_sum_d 4135 12.0 1.622 2.297 1.622 2.297 acc_transpose_blocks 54864 15.5 0.224 0.255 1.762 2.254 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.174 2.245 grid_integrate_task_list 119 12.3 1.979 2.107 1.979 2.107 make_images_sizes 4572 15.5 0.004 0.005 1.654 2.026 mp_alltoall_i44 4572 16.5 1.650 2.022 1.650 2.022 mp_alltoall_z22v 1201 16.6 1.801 1.879 1.801 1.879 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.615 1.645 mp_waitany 12084 13.8 1.477 1.590 1.477 1.590 prepare_preconditioner 11 7.9 0.000 0.000 1.538 1.567 make_preconditioner 11 8.9 0.000 0.002 1.538 1.567 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.464 1.501 grid_collocate_task_list 119 9.7 1.293 1.357 1.293 1.357 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=66.496000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 488.144896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1422317. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.070 51.733 51.780 qs_mol_dyn_low 1 2.0 0.004 0.007 51.337 51.384 qs_forces 11 3.9 0.003 0.008 51.263 51.311 qs_energies 11 4.9 0.004 0.008 49.308 49.358 scf_env_do_scf 11 5.9 0.001 0.002 42.663 42.702 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 38.814 38.850 qs_scf_new_mos 108 7.5 0.001 0.001 25.983 26.225 qs_scf_loop_do_ot 108 8.5 0.001 0.001 25.982 26.224 dbcsr_multiply_generic 2286 12.5 0.101 0.105 25.322 25.996 ot_scf_mini 108 9.5 0.003 0.003 24.941 25.115 velocity_verlet 10 3.0 0.002 0.002 24.531 24.555 multiply_cannon 2286 13.5 0.208 0.216 18.024 20.342 multiply_cannon_loop 2286 14.5 0.894 0.980 16.387 18.853 ot_mini 108 10.5 0.001 0.001 14.888 15.151 mp_waitall_1 200699 16.5 8.502 13.766 8.502 13.766 qs_ot_get_derivative 108 11.5 0.001 0.002 11.993 12.160 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 5.358 10.702 rebuild_ks_matrix 119 8.3 0.000 0.000 9.103 9.333 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 9.103 9.332 multiply_cannon_multrec 27432 15.5 1.897 4.281 5.930 8.940 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.059 8.271 qs_ot_get_p 119 10.4 0.001 0.001 6.712 6.967 rs_pw_transfer 974 11.9 0.010 0.011 5.726 6.197 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.063 6.113 calculate_rho_elec 119 8.7 0.021 0.024 6.062 6.112 dbcsr_mm_accdrv_process 47894 16.0 3.064 5.073 3.965 5.879 sum_up_and_integrate 119 10.3 0.024 0.027 5.782 5.786 integrate_v_rspace 119 11.3 0.002 0.003 5.757 5.765 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.708 5.515 mp_sum_l 7207 12.9 3.122 4.978 3.122 4.978 density_rs2pw 119 9.7 0.004 0.005 4.296 4.728 init_scf_run 11 5.9 0.000 0.003 4.655 4.659 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.655 4.659 qs_ot_p2m_diag 50 11.0 0.009 0.013 4.513 4.544 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.299 4.464 apply_single 119 13.6 0.000 0.000 3.299 4.464 make_m2s 4572 13.5 0.052 0.054 3.738 4.117 make_images 4572 14.5 0.201 0.236 3.651 4.028 cp_dbcsr_syevd 50 12.0 0.004 0.004 3.969 3.973 init_scf_loop 11 6.9 0.002 0.005 3.801 3.804 potential_pw2rs 119 12.3 0.006 0.006 3.414 3.450 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.308 3.311 cp_fm_redistribute_end 50 14.0 1.659 3.223 1.673 3.232 cp_fm_diag_elpa_base 50 14.0 1.508 3.054 1.544 3.116 pw_transfer 1439 11.6 0.066 0.079 2.998 3.053 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.941 3.023 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.905 2.957 ot_diis_step 108 11.5 0.011 0.011 2.773 2.776 prepare_preconditioner 11 7.9 0.000 0.000 2.653 2.678 make_preconditioner 11 8.9 0.001 0.002 2.653 2.677 fft3d_ps 1201 14.6 0.575 0.651 2.604 2.649 multiply_cannon_sync_h2d 27432 15.5 1.994 2.598 1.994 2.598 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.499 2.559 calculate_first_density_matrix 1 7.0 0.002 0.004 2.545 2.547 calculate_dm_sparse 119 9.5 0.000 0.001 2.336 2.421 make_images_data 4572 15.5 0.044 0.050 1.582 2.314 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.139 2.142 hybrid_alltoall_any 4725 16.4 0.051 0.113 1.362 2.093 mp_allgather_i34 2286 14.5 1.079 2.075 1.079 2.075 mp_sendrecv_dv 16779 12.7 1.997 2.032 1.997 2.032 mp_alltoall_d11v 2130 13.8 1.820 1.995 1.820 1.995 wfi_extrapolate 11 7.9 0.001 0.001 1.989 1.991 fft_wrap_pw1pw2_140 487 13.2 0.081 0.110 1.899 1.958 grid_integrate_task_list 119 12.3 1.824 1.957 1.824 1.957 jit_kernel_multiply 9 16.1 0.847 1.836 0.847 1.836 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.764 1.822 make_images_sizes 4572 15.5 0.005 0.005 1.351 1.787 mp_alltoall_i44 4572 16.5 1.346 1.783 1.346 1.783 qs_energies_init_hamiltonians 11 5.9 0.002 0.007 1.601 1.602 rs_pw_transfer_RS2PW_50 119 11.7 0.269 0.285 1.461 1.581 acc_transpose_blocks 27432 15.5 0.109 0.114 1.246 1.563 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.453 1.498 mp_alltoall_z22v 1201 16.6 1.365 1.480 1.365 1.480 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.439 1.451 mp_sum_d 4135 12.0 0.933 1.432 0.933 1.432 mp_waitany 5720 13.7 0.877 1.406 0.877 1.406 rs_pw_transfer_RS2PW_140 130 11.5 0.151 0.249 0.893 1.377 grid_collocate_task_list 119 9.7 1.228 1.356 1.228 1.356 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.606 1.243 1.331 dbcsr_complete_redistribute 329 12.2 0.079 0.099 1.173 1.256 qs_env_update_s_mstruct 11 6.9 0.003 0.012 1.121 1.176 cp_fm_cholesky_invert 11 10.9 1.159 1.167 1.159 1.167 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.111 1.128 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=51.780000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.636364, yerr=1.871933 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.761344E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 2434961. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.033 42.485 42.486 qs_mol_dyn_low 1 2.0 0.003 0.005 41.745 42.198 qs_forces 11 3.9 0.002 0.004 41.661 41.662 qs_energies 11 4.9 0.002 0.006 39.953 39.958 scf_env_do_scf 11 5.9 0.001 0.002 34.560 34.561 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 31.092 31.092 velocity_verlet 10 3.0 0.001 0.002 20.634 20.635 dbcsr_multiply_generic 2286 12.5 0.097 0.099 19.681 19.972 qs_scf_new_mos 108 7.5 0.001 0.001 19.757 19.773 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.756 19.773 ot_scf_mini 108 9.5 0.002 0.003 18.866 18.891 multiply_cannon 2286 13.5 0.195 0.201 14.450 15.632 multiply_cannon_loop 2286 14.5 0.633 0.665 13.264 14.587 ot_mini 108 10.5 0.001 0.002 11.262 11.307 qs_ot_get_derivative 108 11.5 0.001 0.002 9.402 9.419 rebuild_ks_matrix 119 8.3 0.000 0.000 8.203 8.276 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 8.203 8.276 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.361 7.426 multiply_cannon_multrec 18288 15.5 1.905 2.844 6.845 7.057 mp_waitall_1 158411 16.6 5.201 6.780 5.201 6.780 dbcsr_mm_accdrv_process 38222 16.0 4.015 5.472 4.859 5.752 sum_up_and_integrate 119 10.3 0.031 0.034 5.540 5.546 integrate_v_rspace 119 11.3 0.003 0.003 5.508 5.519 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.127 5.174 calculate_rho_elec 119 8.7 0.031 0.032 5.126 5.173 qs_ot_get_p 119 10.4 0.001 0.001 5.006 5.066 rs_pw_transfer 974 11.9 0.009 0.010 4.473 4.757 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.442 4.124 init_scf_run 11 5.9 0.000 0.001 4.049 4.049 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.049 4.049 density_rs2pw 119 9.7 0.004 0.006 3.554 3.806 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 2.377 3.780 init_scf_loop 11 6.9 0.001 0.006 3.433 3.433 qs_ot_p2m_diag 50 11.0 0.012 0.012 3.340 3.351 potential_pw2rs 119 12.3 0.007 0.008 3.233 3.252 make_m2s 4572 13.5 0.044 0.045 2.830 3.088 make_images 4572 14.5 0.192 0.203 2.745 3.004 cp_dbcsr_syevd 50 12.0 0.004 0.005 3.002 3.002 pw_transfer 1439 11.6 0.066 0.070 2.908 2.964 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.814 2.869 mp_sum_l 7207 12.9 2.021 2.719 2.021 2.719 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.263 2.600 apply_single 119 13.6 0.000 0.000 2.263 2.600 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.547 2.556 cp_fm_diag_elpa_base 50 14.0 2.517 2.530 2.544 2.552 fft3d_ps 1201 14.6 0.531 0.551 2.496 2.549 prepare_preconditioner 11 7.9 0.000 0.001 2.449 2.460 make_preconditioner 11 8.9 0.000 0.002 2.449 2.460 calculate_first_density_matrix 1 7.0 0.001 0.003 2.413 2.413 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.286 2.372 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.159 2.172 calculate_dm_sparse 119 9.5 0.000 0.001 2.063 2.079 jit_kernel_multiply 10 16.1 0.790 1.943 0.790 1.943 grid_integrate_task_list 119 12.3 1.785 1.918 1.785 1.918 fft_wrap_pw1pw2_140 487 13.2 0.087 0.093 1.830 1.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.851 1.854 ot_diis_step 108 11.5 0.012 0.015 1.771 1.771 make_images_data 4572 15.5 0.044 0.048 1.319 1.643 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.610 1.632 mp_alltoall_z22v 1201 16.6 1.448 1.592 1.448 1.592 wfi_extrapolate 11 7.9 0.001 0.002 1.557 1.557 multiply_cannon_sync_h2d 18288 15.5 1.210 1.475 1.210 1.475 hybrid_alltoall_any 4725 16.4 0.055 0.114 1.100 1.454 grid_collocate_task_list 119 9.7 1.207 1.382 1.207 1.382 mp_sendrecv_dv 11067 12.7 1.272 1.326 1.272 1.326 acc_transpose_blocks 18288 15.5 0.075 0.077 1.290 1.307 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.285 1.293 mp_allgather_i34 2286 14.5 0.647 1.238 0.647 1.238 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.186 1.237 mp_alltoall_d11v 2130 13.8 1.075 1.220 1.075 1.220 rs_pw_transfer_PW2RS_50 119 14.3 0.402 0.411 1.077 1.173 make_images_sizes 4572 15.5 0.005 0.005 0.831 1.170 mp_alltoall_i44 4572 16.5 0.826 1.165 0.826 1.165 cp_fm_cholesky_invert 11 10.9 1.146 1.151 1.146 1.151 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.009 1.011 mp_waitany 9880 13.7 0.688 0.978 0.688 0.978 yz_to_x 487 15.3 0.157 0.168 0.901 0.960 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.920 0.929 dbcsr_complete_redistribute 329 12.2 0.091 0.097 0.742 0.864 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.847 0.863 rs_pw_transfer_RS2PW_50 119 11.7 0.241 0.249 0.809 0.863 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.128 0.604 0.859 x_to_yz 476 15.9 0.183 0.195 0.842 0.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=42.486000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.818182, yerr=1.465865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 558.755840E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.027 44.067 44.067 qs_mol_dyn_low 1 2.0 0.003 0.003 43.873 43.881 qs_forces 11 3.9 0.002 0.003 43.803 43.804 qs_energies 11 4.9 0.001 0.001 41.924 41.932 scf_env_do_scf 11 5.9 0.000 0.001 36.509 36.510 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 32.006 32.007 velocity_verlet 10 3.0 0.002 0.002 22.670 22.672 dbcsr_multiply_generic 2286 12.5 0.098 0.103 21.089 21.245 qs_scf_new_mos 108 7.5 0.001 0.001 21.112 21.184 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.112 21.183 ot_scf_mini 108 9.5 0.002 0.003 20.110 20.167 multiply_cannon 2286 13.5 0.230 0.270 15.435 15.977 multiply_cannon_loop 2286 14.5 0.933 0.965 14.068 14.455 ot_mini 108 10.5 0.001 0.001 11.935 12.007 qs_ot_get_derivative 108 11.5 0.001 0.002 10.010 10.070 multiply_cannon_multrec 27432 15.5 2.328 2.995 8.603 8.986 rebuild_ks_matrix 119 8.3 0.000 0.000 8.200 8.258 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 8.199 8.258 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.368 7.420 dbcsr_mm_accdrv_process 47916 15.9 5.247 6.945 6.183 7.367 qs_ot_get_p 119 10.4 0.001 0.001 5.322 5.405 sum_up_and_integrate 119 10.3 0.035 0.038 5.187 5.198 integrate_v_rspace 119 11.3 0.003 0.003 5.151 5.163 mp_waitall_1 137007 16.6 4.120 4.916 4.120 4.916 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.664 4.702 calculate_rho_elec 119 8.7 0.040 0.046 4.663 4.701 init_scf_loop 11 6.9 0.000 0.000 4.463 4.464 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.806 4.268 rs_pw_transfer 974 11.9 0.009 0.009 3.832 4.024 init_scf_run 11 5.9 0.000 0.001 3.988 3.988 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.988 3.988 make_m2s 4572 13.5 0.054 0.056 3.609 3.748 make_images 4572 14.5 0.272 0.334 3.501 3.643 prepare_preconditioner 11 7.9 0.000 0.000 3.442 3.449 make_preconditioner 11 8.9 0.000 0.000 3.442 3.449 qs_ot_p2m_diag 50 11.0 0.015 0.022 3.394 3.406 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.012 3.358 density_rs2pw 119 9.7 0.004 0.004 3.003 3.194 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.037 3.069 cp_dbcsr_syevd 50 12.0 0.004 0.004 3.005 3.006 potential_pw2rs 119 12.3 0.008 0.010 2.871 2.884 pw_transfer 1439 11.6 0.066 0.071 2.626 2.675 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.204 2.668 apply_single 119 13.6 0.000 0.000 2.204 2.668 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.533 2.586 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.519 2.527 cp_fm_diag_elpa_base 50 14.0 2.465 2.489 2.515 2.524 calculate_first_density_matrix 1 7.0 0.000 0.000 2.257 2.259 fft3d_ps 1201 14.6 0.566 0.619 2.208 2.258 mp_sum_l 7207 12.9 1.623 2.204 1.623 2.204 calculate_dm_sparse 119 9.5 0.000 0.001 2.138 2.199 fft_wrap_pw1pw2_140 487 13.2 0.087 0.093 1.873 1.930 grid_integrate_task_list 119 12.3 1.818 1.909 1.818 1.909 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.903 1.904 make_images_data 4572 15.5 0.044 0.048 1.562 1.887 ot_diis_step 108 11.5 0.012 0.012 1.873 1.873 jit_kernel_multiply 10 15.9 0.874 1.866 0.874 1.866 multiply_cannon_metrocomm3 27432 15.5 0.038 0.038 1.059 1.820 wfi_extrapolate 11 7.9 0.001 0.001 1.669 1.669 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.634 1.647 hybrid_alltoall_any 4725 16.4 0.062 0.151 1.295 1.588 acc_transpose_blocks 27432 15.5 0.112 0.115 1.478 1.517 make_images_sizes 4572 15.5 0.005 0.005 1.030 1.427 mp_alltoall_i44 4572 16.5 1.025 1.422 1.025 1.422 dbcsr_complete_redistribute 329 12.2 0.118 0.143 1.127 1.416 mp_alltoall_d11v 2130 13.8 1.247 1.411 1.247 1.411 grid_collocate_task_list 119 9.7 1.221 1.343 1.221 1.343 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.279 1.290 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.269 1.286 mp_alltoall_z22v 1201 16.6 1.227 1.272 1.227 1.272 cp_fm_upper_to_full 72 14.2 0.866 1.250 0.866 1.250 cp_fm_cholesky_invert 11 10.9 1.183 1.188 1.183 1.188 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.099 1.100 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.733 1.015 multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.521 1.012 mp_sendrecv_dv 8211 12.7 0.976 1.000 0.976 1.000 multiply_cannon_sync_h2d 27432 15.5 0.962 1.000 0.962 1.000 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.928 0.933 mp_allgather_i34 2286 14.5 0.668 0.920 0.668 0.920 rs_pw_transfer_PW2RS_50 119 14.3 0.313 0.321 0.846 0.906 arnoldi_extremal 119 11.4 0.002 0.002 0.852 0.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=44.067000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.727273, yerr=2.766386 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 607.367168E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 35.109 35.110 qs_mol_dyn_low 1 2.0 0.003 0.003 34.889 34.897 qs_forces 11 3.9 0.002 0.002 34.824 34.824 qs_energies 11 4.9 0.001 0.001 32.891 32.895 scf_env_do_scf 11 5.9 0.000 0.001 27.407 27.408 scf_env_do_scf_inner_loop 108 6.5 0.004 0.011 23.508 23.509 velocity_verlet 10 3.0 0.002 0.002 18.842 18.845 dbcsr_multiply_generic 2286 12.5 0.091 0.096 14.264 14.430 qs_scf_new_mos 108 7.5 0.001 0.001 13.456 13.492 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.456 13.492 ot_scf_mini 108 9.5 0.002 0.002 12.656 12.687 multiply_cannon 2286 13.5 0.232 0.242 10.644 11.241 multiply_cannon_loop 2286 14.5 0.328 0.341 9.358 9.823 rebuild_ks_matrix 119 8.3 0.000 0.000 7.121 7.167 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.120 7.167 ot_mini 108 10.5 0.001 0.001 7.086 7.124 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.289 6.333 multiply_cannon_multrec 9144 15.5 1.635 1.891 5.946 6.180 qs_ot_get_derivative 108 11.5 0.001 0.002 5.610 5.640 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.806 4.824 calculate_rho_elec 119 8.7 0.060 0.061 4.806 4.823 sum_up_and_integrate 119 10.3 0.038 0.041 4.567 4.579 integrate_v_rspace 119 11.3 0.003 0.003 4.528 4.542 dbcsr_mm_accdrv_process 12550 15.8 3.020 3.932 4.211 4.274 mp_waitall_1 115863 16.7 2.875 3.974 2.875 3.974 init_scf_run 11 5.9 0.000 0.001 3.836 3.836 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.836 3.836 init_scf_loop 11 6.9 0.000 0.000 3.831 3.833 qs_ot_get_p 119 10.4 0.001 0.001 3.509 3.553 rs_pw_transfer 974 11.9 0.008 0.008 3.041 3.204 density_rs2pw 119 9.7 0.004 0.004 3.031 3.187 prepare_preconditioner 11 7.9 0.000 0.000 2.970 2.975 make_preconditioner 11 8.9 0.000 0.000 2.970 2.975 make_m2s 4572 13.5 0.034 0.035 2.487 2.905 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.836 2.873 pw_transfer 1439 11.6 0.066 0.069 2.796 2.839 make_images 4572 14.5 0.269 0.304 2.398 2.817 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.702 2.746 fft3d_ps 1201 14.6 0.571 0.585 2.363 2.405 calculate_first_density_matrix 1 7.0 0.000 0.000 2.317 2.320 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.248 2.251 potential_pw2rs 119 12.3 0.010 0.011 2.177 2.189 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 2.084 2.130 qs_ot_get_derivative_taylor 59 13.0 0.001 0.002 2.018 2.036 cp_dbcsr_syevd 50 12.0 0.004 0.004 2.018 2.018 grid_integrate_task_list 119 12.3 1.885 1.963 1.885 1.963 calculate_dm_sparse 119 9.5 0.000 0.000 1.922 1.949 jit_kernel_multiply 10 15.5 1.152 1.917 1.152 1.917 make_images_data 4572 15.5 0.038 0.042 1.225 1.757 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.747 1.749 hybrid_alltoall_any 4725 16.4 0.063 0.175 1.138 1.740 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.665 1.673 cp_fm_diag_elpa_base 50 14.0 1.636 1.654 1.663 1.671 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.520 1.538 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.517 1.530 wfi_extrapolate 11 7.9 0.001 0.001 1.459 1.459 ot_diis_step 108 11.5 0.013 0.013 1.434 1.434 grid_collocate_task_list 119 9.7 1.304 1.432 1.304 1.432 cp_fm_cholesky_decompose 22 10.9 1.364 1.370 1.364 1.370 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.287 1.334 apply_single 119 13.6 0.000 0.000 1.287 1.334 mp_alltoall_z22v 1201 16.6 1.242 1.306 1.242 1.306 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.246 1.246 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.233 1.240 mp_allgather_i34 2286 14.5 0.614 1.224 0.614 1.224 mp_alltoall_d11v 2130 13.8 1.083 1.194 1.083 1.194 cp_fm_cholesky_invert 11 10.9 1.181 1.187 1.181 1.187 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.425 1.185 acc_transpose_blocks 9144 15.5 0.038 0.039 0.969 0.977 yz_to_x 606 15.1 0.261 0.272 0.925 0.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.957 0.964 mp_sum_l 7207 12.9 0.706 0.951 0.706 0.951 mp_sendrecv_dv 5355 12.7 0.887 0.930 0.887 0.930 make_images_sizes 4572 15.5 0.005 0.005 0.602 0.924 mp_alltoall_i44 4572 16.5 0.597 0.920 0.597 0.920 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.917 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.897 0.911 x_to_yz 595 16.2 0.277 0.289 0.855 0.867 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.706 0.846 multiply_cannon_sync_h2d 9144 15.5 0.710 0.775 0.710 0.775 dbcsr_complete_redistribute 329 12.2 0.162 0.172 0.730 0.771 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.698 0.746 mp_waitany 5200 13.7 0.586 0.737 0.586 0.737 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.727 0.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=35.110000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.545455, yerr=8.700717 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 742.252544E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 50.918 50.919 qs_mol_dyn_low 1 2.0 0.003 0.003 50.661 50.670 qs_forces 11 3.9 0.002 0.002 50.588 50.589 qs_energies 11 4.9 0.001 0.001 48.377 48.383 scf_env_do_scf 11 5.9 0.001 0.001 41.715 41.716 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 31.552 31.553 velocity_verlet 10 3.0 0.004 0.005 29.469 29.475 dbcsr_multiply_generic 2286 12.5 0.100 0.102 20.560 20.701 qs_scf_new_mos 108 7.5 0.001 0.001 19.935 20.021 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.934 20.020 ot_scf_mini 108 9.5 0.002 0.002 18.690 18.780 multiply_cannon 2286 13.5 0.304 0.311 14.923 16.137 multiply_cannon_loop 2286 14.5 0.344 0.349 13.355 14.281 ot_mini 108 10.5 0.001 0.001 11.005 11.121 init_scf_loop 11 6.9 0.000 0.000 10.120 10.123 prepare_preconditioner 11 7.9 0.000 0.000 8.963 8.978 make_preconditioner 11 8.9 0.000 0.000 8.963 8.978 qs_ot_get_derivative 108 11.5 0.002 0.002 8.763 8.845 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.419 8.813 rebuild_ks_matrix 119 8.3 0.000 0.000 8.554 8.700 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 8.553 8.699 multiply_cannon_multrec 9144 15.5 3.445 4.790 8.619 8.688 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.699 7.832 dbcsr_mm_accdrv_process 12550 15.8 4.185 5.606 5.051 6.400 mp_waitall_1 94719 16.7 4.591 5.667 4.591 5.667 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.176 5.183 calculate_rho_elec 119 8.7 0.118 0.121 5.175 5.182 sum_up_and_integrate 119 10.3 0.065 0.067 4.908 4.913 integrate_v_rspace 119 11.3 0.003 0.003 4.843 4.850 cp_fm_upper_to_full 72 14.2 3.344 4.800 3.344 4.800 qs_ot_get_p 119 10.4 0.001 0.001 4.512 4.653 init_scf_run 11 5.9 0.000 0.001 4.355 4.355 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.355 4.355 make_m2s 4572 13.5 0.038 0.038 3.554 3.893 make_images 4572 14.5 0.356 0.387 3.434 3.774 pw_transfer 1439 11.6 0.069 0.069 3.612 3.618 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.083 3.544 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.513 3.519 dbcsr_complete_redistribute 329 12.2 0.280 0.283 2.390 3.290 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 2.253 3.151 fft3d_ps 1201 14.6 0.602 0.611 3.136 3.140 density_rs2pw 119 9.7 0.004 0.004 2.957 2.985 cp_fm_cholesky_invert 11 10.9 2.949 2.954 2.949 2.954 fft_wrap_pw1pw2_140 487 13.2 0.096 0.097 2.842 2.851 qs_ot_p2m_diag 50 11.0 0.043 0.043 2.808 2.810 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.896 2.788 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.469 2.694 apply_single 119 13.6 0.000 0.000 2.468 2.694 mp_alltoall_i22 627 13.8 1.603 2.505 1.603 2.505 make_images_data 4572 15.5 0.043 0.045 1.950 2.466 cp_dbcsr_syevd 50 12.0 0.004 0.004 2.464 2.464 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.539 2.419 rs_pw_transfer 974 11.9 0.009 0.009 2.365 2.389 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.376 2.377 calculate_dm_sparse 119 9.5 0.000 0.000 2.324 2.356 hybrid_alltoall_any 4725 16.4 0.088 0.149 1.849 2.355 mp_sum_l 7207 12.9 1.552 2.314 1.552 2.314 calculate_first_density_matrix 1 7.0 0.000 0.000 2.267 2.270 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.156 2.202 ot_diis_step 108 11.5 0.014 0.014 2.186 2.187 grid_integrate_task_list 119 12.3 2.131 2.153 2.131 2.153 potential_pw2rs 119 12.3 0.014 0.014 2.129 2.133 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.041 2.041 cp_fm_diag_elpa_base 50 14.0 1.882 1.940 2.038 2.038 wfi_extrapolate 11 7.9 0.001 0.001 2.010 2.010 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.961 1.961 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.853 1.890 mp_alltoall_z22v 1201 16.6 1.587 1.630 1.587 1.630 mp_alltoall_d11v 2130 13.8 1.553 1.585 1.553 1.585 grid_collocate_task_list 119 9.7 1.542 1.563 1.542 1.563 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.395 1.427 yz_to_x 606 15.1 0.458 0.470 1.354 1.367 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.293 1.308 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.267 x_to_yz 595 16.2 0.478 0.489 1.168 1.172 mp_allgather_i34 2286 14.5 0.549 1.156 0.549 1.156 jit_kernel_multiply 6 15.5 0.838 1.100 0.838 1.100 make_images_sizes 4572 15.5 0.005 0.005 0.660 1.098 mp_alltoall_i44 4572 16.5 0.655 1.094 0.655 1.094 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.072 1.086 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.046 1.081 multiply_cannon_sync_h2d 9144 15.5 1.048 1.052 1.048 1.052 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.986 1.030 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=50.919000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=703.818182, yerr=8.144359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 505.057280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 87.602 87.603 qs_mol_dyn_low 1 2.0 0.003 0.003 87.352 87.360 qs_forces 11 3.9 0.003 0.004 87.265 87.271 qs_energies 11 4.9 0.001 0.001 83.889 83.904 scf_env_do_scf 11 5.9 0.000 0.001 74.290 74.293 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 67.962 67.963 dbcsr_multiply_generic 2055 12.4 0.105 0.108 50.548 50.828 qs_scf_new_mos 99 7.5 0.000 0.001 48.579 48.689 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.578 48.688 ot_scf_mini 99 9.5 0.002 0.002 46.187 46.291 velocity_verlet 10 3.0 0.001 0.002 45.065 45.065 multiply_cannon 2055 13.4 0.179 0.183 41.956 42.826 multiply_cannon_loop 2055 14.4 1.485 1.519 40.662 41.541 ot_mini 99 10.5 0.001 0.001 26.034 26.129 qs_ot_get_derivative 99 11.5 0.002 0.011 19.274 19.382 multiply_cannon_multrec 49320 15.4 12.672 13.305 17.515 18.146 rebuild_ks_matrix 110 8.3 0.000 0.000 16.148 16.334 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 16.148 16.334 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.878 14.047 mp_waitall_1 220248 16.4 10.866 11.868 10.866 11.868 qs_ot_get_p 110 10.4 0.001 0.001 11.597 11.693 multiply_cannon_sync_h2d 49320 15.4 10.547 11.187 10.547 11.187 sum_up_and_integrate 110 10.3 0.036 0.042 8.054 8.074 integrate_v_rspace 110 11.3 0.003 0.004 8.018 8.046 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.361 7.907 apply_single 110 13.6 0.000 0.001 7.361 7.907 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.704 7.815 calculate_rho_elec 110 8.6 0.021 0.026 7.704 7.814 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.756 7.775 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.987 7.563 init_scf_run 11 5.9 0.000 0.001 7.455 7.455 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.455 7.455 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.928 6.928 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 5.678 6.820 ot_diis_step 99 11.5 0.006 0.006 6.627 6.629 init_scf_loop 11 6.9 0.000 0.000 6.295 6.296 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.146 6.167 cp_fm_diag_elpa_base 48 14.0 6.120 6.143 6.143 6.164 rs_pw_transfer 902 11.9 0.012 0.013 4.987 5.559 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.452 5.514 make_m2s 4110 13.4 0.060 0.064 4.877 5.038 dbcsr_mm_accdrv_process 87628 16.1 1.817 1.911 4.718 4.996 density_rs2pw 110 9.6 0.004 0.005 4.472 4.964 make_images 4110 14.4 0.177 0.190 4.781 4.946 wfi_extrapolate 11 7.9 0.001 0.001 4.787 4.787 pw_transfer 1331 11.6 0.055 0.067 4.305 4.428 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.217 4.343 mp_sum_l 6514 12.8 3.257 4.146 3.257 4.146 prepare_preconditioner 11 7.9 0.000 0.000 4.026 4.045 make_preconditioner 11 8.9 0.000 0.000 4.026 4.045 fft3d_ps 1111 14.6 0.779 0.883 3.748 3.867 calculate_dm_sparse 110 9.5 0.001 0.001 3.770 3.866 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.772 3.812 multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.338 3.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.750 3.757 fft_wrap_pw1pw2_140 451 13.1 0.168 0.190 3.489 3.619 potential_pw2rs 110 12.3 0.006 0.007 3.489 3.560 grid_integrate_task_list 110 12.3 3.214 3.408 3.214 3.408 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.240 3.289 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.138 3.166 mp_alltoall_d11v 2046 13.8 2.524 3.013 2.524 3.013 jit_kernel_multiply 13 15.9 2.627 2.658 2.627 2.658 calculate_first_density_matrix 1 7.0 0.000 0.000 2.564 2.568 mp_alltoall_z22v 1111 16.6 2.230 2.561 2.230 2.561 mp_waitany 14300 13.8 1.946 2.496 1.946 2.496 make_images_data 4110 15.4 0.042 0.045 2.158 2.428 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.412 2.425 grid_collocate_task_list 110 9.6 2.079 2.278 2.079 2.278 cp_fm_cholesky_invert 11 10.9 2.232 2.236 2.232 2.236 hybrid_alltoall_any 4261 16.3 0.082 0.477 1.825 2.225 acc_transpose_blocks 49320 15.4 0.202 0.210 1.995 2.061 mp_sum_d 3889 11.9 1.313 1.798 1.313 1.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=87.603000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=478.454545, yerr=3.420889 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 587.919360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2463018. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.051 76.112 76.115 qs_mol_dyn_low 1 2.0 0.003 0.003 75.860 75.869 qs_forces 11 3.9 0.005 0.023 75.789 75.789 qs_energies 11 4.9 0.001 0.002 72.055 72.059 scf_env_do_scf 11 5.9 0.000 0.001 62.261 62.264 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 53.276 53.277 velocity_verlet 10 3.0 0.001 0.003 40.041 40.042 dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.926 39.073 qs_scf_new_mos 99 7.5 0.001 0.001 35.276 35.429 qs_scf_loop_do_ot 99 8.5 0.001 0.001 35.275 35.429 ot_scf_mini 99 9.5 0.003 0.003 33.587 33.722 multiply_cannon 2055 13.4 0.221 0.246 31.442 32.711 multiply_cannon_loop 2055 14.4 0.920 0.944 29.967 30.977 ot_mini 99 10.5 0.001 0.001 18.886 19.036 multiply_cannon_multrec 24660 15.4 7.642 9.647 13.993 15.814 rebuild_ks_matrix 110 8.3 0.000 0.000 15.511 15.615 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 15.510 15.615 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.517 13.613 qs_ot_get_derivative 99 11.5 0.001 0.002 13.039 13.175 mp_waitall_1 176588 16.5 8.851 11.805 8.851 11.805 init_scf_loop 11 6.9 0.000 0.000 8.944 8.945 sum_up_and_integrate 110 10.3 0.052 0.060 8.146 8.155 integrate_v_rspace 110 11.3 0.003 0.004 8.093 8.105 qs_ot_get_p 110 10.4 0.001 0.001 7.888 8.070 multiply_cannon_sync_h2d 24660 15.4 7.056 8.036 7.056 8.036 multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 5.166 7.993 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.562 7.386 apply_single 110 13.6 0.000 0.001 6.562 7.386 init_scf_run 11 5.9 0.000 0.002 7.355 7.356 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.355 7.356 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.153 7.168 calculate_rho_elec 110 8.6 0.040 0.048 7.153 7.167 dbcsr_mm_accdrv_process 52282 16.1 4.793 5.752 6.191 6.474 prepare_preconditioner 11 7.9 0.000 0.000 6.293 6.311 make_preconditioner 11 8.9 0.000 0.000 6.293 6.311 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.850 6.026 ot_diis_step 99 11.5 0.010 0.010 5.798 5.798 qs_ot_p2m_diag 48 11.0 0.028 0.043 5.666 5.687 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.829 5.601 make_m2s 4110 13.4 0.056 0.059 5.023 5.556 make_images 4110 14.4 0.399 0.443 4.914 5.445 cp_dbcsr_syevd 48 12.0 0.003 0.004 5.198 5.199 rs_pw_transfer 902 11.9 0.012 0.014 4.378 4.908 pw_transfer 1331 11.6 0.066 0.074 4.565 4.749 density_rs2pw 110 9.6 0.004 0.004 4.201 4.675 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.457 4.645 wfi_extrapolate 11 7.9 0.001 0.001 4.549 4.551 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.478 4.489 cp_fm_diag_elpa_base 48 14.0 4.417 4.448 4.474 4.485 fft3d_ps 1111 14.6 1.106 1.328 3.812 3.994 potential_pw2rs 110 12.3 0.008 0.009 3.735 3.791 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.595 3.603 fft_wrap_pw1pw2_140 451 13.1 0.199 0.218 3.384 3.580 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.436 3.510 grid_integrate_task_list 110 12.3 3.131 3.390 3.131 3.390 make_images_data 4110 15.4 0.046 0.049 2.758 3.331 hybrid_alltoall_any 4261 16.3 0.102 0.441 2.386 3.242 calculate_dm_sparse 110 9.5 0.001 0.001 3.144 3.169 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.107 3.145 cp_fm_cholesky_invert 11 10.9 2.941 2.949 2.941 2.949 calculate_first_density_matrix 1 7.0 0.000 0.002 2.680 2.681 mp_alltoall_d11v 2046 13.8 2.297 2.680 2.297 2.680 grid_collocate_task_list 110 9.6 2.050 2.479 2.050 2.479 mp_sum_l 6514 12.8 1.839 2.457 1.839 2.457 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.159 2.176 mp_alltoall_z22v 1111 16.6 1.977 2.120 1.977 2.120 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.014 2.033 mp_allgather_i34 2055 14.4 0.806 1.961 0.806 1.961 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.885 1.885 mp_waitany 10164 13.8 1.395 1.881 1.395 1.881 jit_kernel_multiply 9 16.3 1.042 1.874 1.042 1.874 dbcsr_complete_redistribute 325 12.2 0.235 0.285 1.481 1.766 cp_fm_cholesky_decompose 22 10.9 1.739 1.749 1.739 1.749 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.705 1.713 acc_transpose_blocks 24660 15.4 0.111 0.115 1.579 1.597 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.777 1.567 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.215 1.017 1.523 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.115000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.636364, yerr=7.214540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 660.258816E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.040 74.145 74.146 qs_mol_dyn_low 1 2.0 0.003 0.005 73.759 73.768 qs_forces 11 3.9 0.005 0.011 73.678 73.683 qs_energies 11 4.9 0.003 0.008 70.224 70.236 scf_env_do_scf 11 5.9 0.001 0.001 61.508 61.508 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 50.356 50.359 velocity_verlet 10 3.0 0.001 0.002 40.192 40.194 dbcsr_multiply_generic 2055 12.4 0.109 0.113 33.304 33.811 qs_scf_new_mos 99 7.5 0.001 0.001 32.659 32.883 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.659 32.882 ot_scf_mini 99 9.5 0.003 0.003 31.171 31.390 multiply_cannon 2055 13.4 0.211 0.221 24.480 26.643 multiply_cannon_loop 2055 14.4 0.614 0.626 22.715 24.047 ot_mini 99 10.5 0.001 0.001 16.980 17.255 rebuild_ks_matrix 110 8.3 0.000 0.000 14.401 14.621 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 14.401 14.621 mp_waitall_1 139946 16.5 10.477 14.188 10.477 14.188 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.809 13.020 qs_ot_get_derivative 99 11.5 0.001 0.003 12.089 12.311 init_scf_loop 11 6.9 0.001 0.007 11.101 11.104 multiply_cannon_multrec 16440 15.4 3.674 4.616 9.534 10.405 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 6.112 9.596 prepare_preconditioner 11 7.9 0.000 0.000 9.165 9.204 make_preconditioner 11 8.9 0.001 0.005 9.165 9.204 qs_ot_get_p 110 10.4 0.001 0.001 8.690 8.907 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.454 8.833 sum_up_and_integrate 110 10.3 0.060 0.062 7.976 7.989 integrate_v_rspace 110 11.3 0.003 0.004 7.916 7.930 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.867 6.883 calculate_rho_elec 110 8.6 0.059 0.059 6.866 6.883 qs_ot_p2m_diag 48 11.0 0.042 0.044 6.336 6.357 init_scf_run 11 5.9 0.000 0.001 6.125 6.125 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.124 6.125 make_m2s 4110 13.4 0.049 0.051 5.486 6.078 make_images 4110 14.4 0.393 0.510 5.372 5.966 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.377 5.898 apply_single 110 13.6 0.000 0.000 5.377 5.898 dbcsr_mm_accdrv_process 34862 16.1 4.681 5.379 5.726 5.894 cp_dbcsr_syevd 48 12.0 0.003 0.004 5.867 5.868 rs_pw_transfer 902 11.9 0.011 0.012 4.265 5.340 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.037 5.043 cp_fm_diag_elpa_base 48 14.0 4.958 4.990 5.033 5.040 density_rs2pw 110 9.6 0.005 0.006 3.884 5.017 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.143 4.831 ot_diis_step 99 11.5 0.011 0.013 4.794 4.794 pw_transfer 1331 11.6 0.066 0.073 4.250 4.268 cp_fm_cholesky_invert 11 10.9 4.237 4.247 4.237 4.247 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.143 4.161 multiply_cannon_sync_h2d 16440 15.4 3.554 4.053 3.554 4.053 mp_sum_l 6514 12.8 2.732 3.966 2.732 3.966 make_images_data 4110 15.4 0.043 0.046 3.109 3.834 potential_pw2rs 110 12.3 0.010 0.010 3.559 3.583 wfi_extrapolate 11 7.9 0.001 0.002 3.475 3.475 fft3d_ps 1111 14.6 1.093 1.107 3.443 3.462 hybrid_alltoall_any 4261 16.3 0.105 0.371 2.699 3.459 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.325 3.398 grid_integrate_task_list 110 12.3 3.158 3.366 3.158 3.366 fft_wrap_pw1pw2_140 451 13.1 0.210 0.215 3.281 3.299 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.976 2.979 calculate_dm_sparse 110 9.5 0.001 0.001 2.887 2.924 mp_alltoall_d11v 2046 13.8 2.287 2.753 2.287 2.753 mp_waitany 17072 13.8 1.505 2.672 1.505 2.672 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.545 2.617 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.926 2.577 calculate_first_density_matrix 1 7.0 0.001 0.005 2.540 2.541 grid_collocate_task_list 110 9.6 2.072 2.470 2.072 2.470 mp_irecv_dv 48980 15.7 0.855 2.448 0.855 2.448 mp_allgather_i34 2055 14.4 1.088 2.432 1.088 2.432 cp_fm_cholesky_decompose 22 10.9 2.357 2.376 2.357 2.376 dbcsr_complete_redistribute 325 12.2 0.312 0.338 1.781 2.248 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.183 0.991 2.091 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.047 2.051 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.786 1.835 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.800 1.825 cp_fm_upper_to_full 70 14.2 1.411 1.808 1.411 1.808 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.618 1.636 make_images_sizes 4110 15.4 0.005 0.005 1.039 1.621 mp_alltoall_z22v 1111 16.6 1.582 1.621 1.582 1.621 mp_alltoall_i44 4110 16.4 1.034 1.616 1.034 1.616 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.140 1.603 jit_kernel_multiply 8 16.3 0.652 1.583 0.652 1.583 rs_gather_matrices 110 12.3 0.236 0.268 1.117 1.534 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.486 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=74.146000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.363636, yerr=7.425665 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 736.739328E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.112 75.322 75.324 qs_mol_dyn_low 1 2.0 0.003 0.004 74.885 74.934 qs_forces 11 3.9 0.004 0.014 74.799 74.801 qs_energies 11 4.9 0.002 0.013 71.205 71.210 scf_env_do_scf 11 5.9 0.001 0.002 62.489 62.493 scf_env_do_scf_inner_loop 99 6.5 0.004 0.008 48.512 48.513 velocity_verlet 10 3.0 0.004 0.005 41.879 41.882 dbcsr_multiply_generic 2055 12.4 0.114 0.119 31.503 31.879 qs_scf_new_mos 99 7.5 0.001 0.001 30.216 30.348 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.216 30.348 ot_scf_mini 99 9.5 0.003 0.005 28.266 28.384 multiply_cannon 2055 13.4 0.243 0.264 23.066 24.157 multiply_cannon_loop 2055 14.4 0.879 0.900 21.318 22.280 ot_mini 99 10.5 0.001 0.001 15.453 15.613 rebuild_ks_matrix 110 8.3 0.000 0.000 13.852 13.981 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.851 13.980 init_scf_loop 11 6.9 0.002 0.014 13.919 13.920 multiply_cannon_multrec 24660 15.4 4.176 6.904 12.613 13.891 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.306 12.422 prepare_preconditioner 11 7.9 0.000 0.001 12.057 12.074 make_preconditioner 11 8.9 0.000 0.003 12.057 12.074 make_full_inverse_cholesky 11 9.9 0.000 0.000 10.206 11.727 qs_ot_get_derivative 99 11.5 0.001 0.002 11.092 11.226 dbcsr_mm_accdrv_process 52304 16.0 6.883 8.108 8.292 9.215 mp_waitall_1 121746 16.5 5.846 8.879 5.846 8.879 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.981 8.016 calculate_rho_elec 110 8.6 0.077 0.081 7.980 8.015 sum_up_and_integrate 110 10.3 0.068 0.071 7.848 7.864 integrate_v_rspace 110 11.3 0.003 0.004 7.780 7.795 qs_ot_get_p 110 10.4 0.001 0.001 7.458 7.639 make_m2s 4110 13.4 0.060 0.061 6.369 6.954 make_images 4110 14.4 0.577 0.694 6.227 6.812 init_scf_run 11 5.9 0.000 0.001 5.783 5.784 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.783 5.784 qs_ot_p2m_diag 48 11.0 0.054 0.063 5.256 5.269 density_rs2pw 110 9.6 0.004 0.004 4.586 5.095 cp_fm_upper_to_full 70 14.2 3.421 4.989 3.421 4.989 pw_transfer 1331 11.6 0.065 0.075 4.875 4.941 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.769 4.838 rs_pw_transfer 902 11.9 0.010 0.011 4.271 4.827 cp_dbcsr_syevd 48 12.0 0.004 0.004 4.724 4.725 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.168 4.342 apply_single 110 13.6 0.000 0.000 4.168 4.342 ot_diis_step 99 11.5 0.011 0.011 4.289 4.289 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.654 4.243 fft3d_ps 1111 14.6 1.096 1.136 4.061 4.120 dbcsr_complete_redistribute 325 12.2 0.408 0.447 2.904 4.069 make_images_data 4110 15.4 0.046 0.049 3.277 3.999 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.964 3.974 cp_fm_diag_elpa_base 48 14.0 3.797 3.869 3.961 3.972 cp_fm_cholesky_invert 11 10.9 3.938 3.948 3.938 3.948 fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 3.830 3.903 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.767 3.835 hybrid_alltoall_any 4261 16.3 0.119 0.452 2.768 3.685 grid_integrate_task_list 110 12.3 3.215 3.471 3.215 3.471 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.272 3.427 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.361 3.425 potential_pw2rs 110 12.3 0.013 0.013 3.381 3.425 multiply_cannon_sync_h2d 24660 15.4 3.168 3.327 3.168 3.327 calculate_dm_sparse 110 9.5 0.001 0.001 3.273 3.316 wfi_extrapolate 11 7.9 0.001 0.001 3.256 3.256 mp_alltoall_d11v 2046 13.8 2.432 3.074 2.432 3.074 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.842 2.969 mp_alltoall_i22 605 13.7 1.753 2.967 1.753 2.967 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.823 2.825 cp_fm_cholesky_decompose 22 10.9 2.425 2.470 2.425 2.470 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.415 2.458 calculate_first_density_matrix 1 7.0 0.001 0.004 2.416 2.420 grid_collocate_task_list 110 9.6 2.181 2.413 2.181 2.413 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.353 2.356 mp_alltoall_z22v 1111 16.6 2.103 2.230 2.103 2.230 jit_kernel_multiply 12 15.9 1.073 2.223 1.073 2.223 mp_waitany 13376 13.8 1.587 2.074 1.587 2.074 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.982 2.032 mp_sum_l 6514 12.8 1.431 2.019 1.431 2.019 mp_allgather_i34 2055 14.4 0.853 1.827 0.853 1.827 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.804 1.815 rs_gather_matrices 110 12.3 0.267 0.296 1.091 1.726 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.601 1.699 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.580 1.592 yz_to_x 561 15.1 0.399 0.421 1.497 1.568 multiply_cannon_metrocomm4 20550 15.4 0.061 0.067 0.854 1.541 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.179 0.985 1.519 acc_transpose_blocks 24660 15.4 0.108 0.110 1.498 1.515 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=75.324000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.454545, yerr=12.572435 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 823.799808E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 69.215 69.216 qs_mol_dyn_low 1 2.0 0.003 0.003 68.929 68.937 qs_forces 11 3.9 0.003 0.003 68.845 68.846 qs_energies 11 4.9 0.001 0.001 64.999 65.010 scf_env_do_scf 11 5.9 0.001 0.001 54.967 54.967 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 44.220 44.222 velocity_verlet 10 3.0 0.002 0.002 37.151 37.154 qs_scf_new_mos 99 7.5 0.001 0.001 26.814 26.885 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.813 26.885 dbcsr_multiply_generic 2055 12.4 0.105 0.109 25.969 26.170 ot_scf_mini 99 9.5 0.002 0.002 25.357 25.399 multiply_cannon 2055 13.4 0.248 0.261 18.928 20.413 multiply_cannon_loop 2055 14.4 0.319 0.334 17.271 17.667 rebuild_ks_matrix 110 8.3 0.000 0.000 13.508 13.566 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.508 13.565 ot_mini 99 10.5 0.001 0.001 12.330 12.373 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.087 12.141 init_scf_loop 11 6.9 0.000 0.000 10.559 10.561 mp_waitall_1 103326 16.6 8.155 10.277 8.155 10.277 multiply_cannon_multrec 8220 15.4 3.215 4.626 7.737 8.765 prepare_preconditioner 11 7.9 0.000 0.000 8.739 8.745 make_preconditioner 11 8.9 0.000 0.000 8.739 8.745 qs_ot_get_p 110 10.4 0.001 0.001 8.599 8.648 qs_ot_get_derivative 99 11.5 0.001 0.002 8.359 8.404 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.273 8.368 sum_up_and_integrate 110 10.3 0.079 0.080 7.828 7.838 integrate_v_rspace 110 11.3 0.003 0.003 7.749 7.758 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.323 7.347 calculate_rho_elec 110 8.6 0.116 0.116 7.323 7.346 qs_ot_p2m_diag 48 11.0 0.081 0.084 6.679 6.687 cp_dbcsr_syevd 48 12.0 0.004 0.004 6.135 6.136 init_scf_run 11 5.9 0.000 0.001 5.892 5.892 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.891 5.892 make_m2s 4110 13.4 0.039 0.040 5.250 5.694 make_images 4110 14.4 0.640 0.699 5.120 5.564 dbcsr_mm_accdrv_process 17442 15.9 2.898 4.135 4.392 5.307 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.278 5.287 cp_fm_diag_elpa_base 48 14.0 5.194 5.242 5.273 5.281 pw_transfer 1331 11.6 0.066 0.071 5.078 5.092 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.971 4.989 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.218 4.958 cp_fm_cholesky_invert 11 10.9 4.896 4.902 4.896 4.902 density_rs2pw 110 9.6 0.004 0.004 3.860 4.243 fft3d_ps 1111 14.6 1.154 1.184 4.216 4.231 fft_wrap_pw1pw2_140 451 13.1 0.214 0.218 4.034 4.051 ot_diis_step 99 11.5 0.012 0.012 3.919 3.919 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.799 3.842 apply_single 110 13.6 0.000 0.000 3.799 3.842 rs_pw_transfer 902 11.9 0.010 0.010 3.343 3.746 make_images_data 4110 15.4 0.038 0.043 2.940 3.618 grid_integrate_task_list 110 12.3 3.346 3.504 3.346 3.504 hybrid_alltoall_any 4261 16.3 0.200 0.864 2.812 3.378 potential_pw2rs 110 12.3 0.015 0.015 3.258 3.271 wfi_extrapolate 11 7.9 0.001 0.001 3.188 3.188 multiply_cannon_sync_h2d 8220 15.4 2.894 3.065 2.894 3.065 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.911 2.913 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.869 2.874 calculate_dm_sparse 110 9.5 0.001 0.001 2.813 2.869 mp_alltoall_d11v 2046 13.8 2.476 2.780 2.476 2.780 calculate_first_density_matrix 1 7.0 0.000 0.000 2.586 2.587 grid_collocate_task_list 110 9.6 2.283 2.553 2.283 2.553 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.465 2.489 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.456 2.479 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.406 2.421 cp_fm_cholesky_decompose 22 10.9 2.284 2.295 2.284 2.295 dbcsr_complete_redistribute 325 12.2 0.541 0.553 2.135 2.264 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.595 2.194 mp_allgather_i34 2055 14.4 0.842 2.124 0.842 2.124 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.775 1.987 mp_alltoall_z22v 1111 16.6 1.953 1.985 1.953 1.985 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.744 1.872 mp_waitany 9240 13.8 1.376 1.779 1.376 1.779 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.761 1.765 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.730 1.744 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.712 1.734 x_to_yz 550 16.1 0.573 0.583 1.582 1.592 make_images_sizes 4110 15.4 0.005 0.005 0.899 1.584 mp_alltoall_i44 4110 16.4 0.894 1.579 0.894 1.579 yz_to_x 561 15.1 0.523 0.536 1.466 1.475 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.433 1.466 qs_create_task_list 11 7.9 0.001 0.001 1.340 1.446 generate_qs_task_list 11 8.9 0.378 0.445 1.339 1.446 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=69.216000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=779.090909, yerr=10.121575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 1.382674E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.064 96.042 96.048 qs_mol_dyn_low 1 2.0 0.003 0.003 95.638 95.647 qs_forces 11 3.9 0.003 0.004 95.547 95.549 qs_energies 11 4.9 0.001 0.001 90.974 90.977 scf_env_do_scf 11 5.9 0.001 0.001 79.993 79.994 velocity_verlet 10 3.0 0.002 0.002 60.719 60.726 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 49.841 49.843 dbcsr_multiply_generic 2055 12.4 0.119 0.123 31.170 31.206 init_scf_loop 11 6.9 0.000 0.000 30.075 30.077 qs_scf_new_mos 99 7.5 0.001 0.001 29.577 29.622 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.577 29.621 prepare_preconditioner 11 7.9 0.000 0.000 27.959 27.963 make_preconditioner 11 8.9 0.000 0.000 27.959 27.963 ot_scf_mini 99 9.5 0.002 0.002 27.779 27.815 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.784 27.408 multiply_cannon 2055 13.4 0.347 0.371 22.480 23.581 multiply_cannon_loop 2055 14.4 0.340 0.343 20.534 21.086 cp_fm_upper_to_full 70 14.2 13.050 18.945 13.050 18.945 rebuild_ks_matrix 110 8.3 0.001 0.001 15.687 15.715 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 15.686 15.714 ot_mini 99 10.5 0.001 0.001 15.652 15.680 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.059 14.082 dbcsr_complete_redistribute 325 12.2 1.025 1.051 8.033 11.475 qs_ot_get_derivative 99 11.5 0.002 0.002 11.087 11.123 mp_waitall_1 84994 16.7 9.319 10.616 9.319 10.616 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.848 10.286 multiply_cannon_multrec 8220 15.4 4.529 4.734 9.968 10.035 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.160 9.562 mp_alltoall_i22 605 13.7 5.780 9.226 5.780 9.226 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.568 8.604 calculate_rho_elec 110 8.6 0.227 0.227 8.568 8.604 sum_up_and_integrate 110 10.3 0.150 0.153 8.479 8.495 integrate_v_rspace 110 11.3 0.004 0.004 8.328 8.345 make_m2s 4110 13.4 0.043 0.044 6.794 7.299 make_images 4110 14.4 0.888 0.938 6.606 7.111 qs_ot_get_p 110 10.4 0.001 0.001 6.836 6.844 init_scf_run 11 5.9 0.003 0.024 6.579 6.579 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.576 6.579 pw_transfer 1331 11.6 0.075 0.076 6.009 6.017 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.892 5.900 cp_fm_cholesky_invert 11 10.9 5.893 5.897 5.893 5.897 dbcsr_mm_accdrv_process 11614 15.7 3.214 3.597 5.296 5.545 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.820 5.337 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.749 5.205 apply_single 110 13.6 0.000 0.000 4.749 5.205 qs_ot_p2m_diag 48 11.0 0.151 0.155 5.116 5.124 fft3d_ps 1111 14.6 1.298 1.315 5.087 5.096 fft_wrap_pw1pw2_140 451 13.1 0.222 0.223 5.038 5.046 make_images_data 4110 15.4 0.041 0.044 3.885 4.870 hybrid_alltoall_any 4261 16.3 0.257 0.555 3.694 4.733 cp_dbcsr_syevd 48 12.0 0.004 0.004 4.634 4.635 ot_diis_step 99 11.5 0.015 0.016 4.541 4.542 density_rs2pw 110 9.6 0.004 0.004 4.474 4.499 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.740 4.235 multiply_cannon_sync_h2d 8220 15.4 3.948 3.952 3.948 3.952 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.943 3.943 cp_fm_diag_elpa_base 48 14.0 3.370 3.596 3.941 3.941 wfi_extrapolate 11 7.9 0.001 0.001 3.876 3.876 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.769 3.770 grid_integrate_task_list 110 12.3 3.682 3.729 3.682 3.729 calculate_dm_sparse 110 9.5 0.001 0.001 3.278 3.311 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.289 3.291 potential_pw2rs 110 12.3 0.021 0.022 3.119 3.135 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.059 3.075 rs_pw_transfer 902 11.9 0.011 0.011 2.988 3.026 mp_alltoall_d11v 2046 13.8 2.892 3.019 2.892 3.019 grid_collocate_task_list 110 9.6 2.645 2.688 2.645 2.688 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.631 2.643 calculate_first_density_matrix 1 7.0 0.000 0.000 2.567 2.571 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.285 2.338 cp_fm_cholesky_decompose 22 10.9 2.283 2.300 2.283 2.300 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.233 2.239 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.099 2.168 qs_create_task_list 11 7.9 0.011 0.021 1.973 2.020 generate_qs_task_list 11 8.9 0.735 0.788 1.962 2.020 jit_kernel_multiply 10 15.4 1.881 2.011 1.881 2.011 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.946 1.980 yz_to_x 561 15.1 0.936 0.941 1.959 1.967 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=96.048000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1228.363636, yerr=74.116950 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.608448E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 10979 803. MP_Sync 87 MP_Alltoall 2226 2520958. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.115 234.224 234.227 qs_mol_dyn_low 1 2.0 0.004 0.010 233.488 233.620 qs_forces 11 3.9 0.005 0.005 233.385 233.387 qs_energies 11 4.9 0.001 0.002 227.418 227.438 scf_env_do_scf 11 5.9 0.001 0.001 209.697 209.700 scf_env_do_scf_inner_loop 117 6.6 0.004 0.015 183.676 183.678 velocity_verlet 10 3.0 0.001 0.002 139.708 139.709 qs_scf_new_mos 117 7.6 0.001 0.001 138.966 139.253 qs_scf_loop_do_ot 117 8.6 0.001 0.001 138.965 139.252 ot_scf_mini 117 9.6 0.003 0.003 132.025 132.317 dbcsr_multiply_generic 2507 12.6 0.178 0.181 127.946 128.780 multiply_cannon 2507 13.6 0.242 0.249 102.777 104.996 multiply_cannon_loop 2507 14.6 2.017 2.109 100.007 101.987 ot_mini 117 10.6 0.001 0.001 68.242 68.553 qs_ot_get_derivative 117 11.6 0.001 0.003 43.116 43.429 multiply_cannon_multrec 60168 15.6 33.311 35.769 41.443 43.336 qs_ot_get_p 128 10.4 0.001 0.001 41.379 41.668 rebuild_ks_matrix 128 8.3 0.001 0.001 36.025 36.296 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 36.024 36.296 mp_waitall_1 267128 16.5 31.840 35.589 31.840 35.589 qs_ot_p2m_diag 83 11.4 0.079 0.092 33.083 33.145 qs_ks_update_qs_env 128 7.6 0.001 0.001 32.379 32.638 cp_dbcsr_syevd 83 12.4 0.005 0.006 30.578 30.583 multiply_cannon_sync_h2d 60168 15.6 27.509 29.687 27.509 29.687 cp_fm_diag_elpa 83 13.4 0.000 0.000 26.536 26.575 cp_fm_diag_elpa_base 83 14.4 26.381 26.456 26.528 26.567 init_scf_loop 11 6.9 0.000 0.000 25.928 25.930 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.622 25.338 apply_single 128 13.6 0.001 0.001 24.622 25.337 ot_diis_step 117 11.6 0.008 0.008 24.855 24.857 prepare_preconditioner 11 7.9 0.000 0.000 20.993 21.024 make_preconditioner 11 8.9 0.000 0.000 20.993 21.024 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.194 20.389 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.707 19.929 multiply_cannon_metrocomm3 60168 15.6 0.115 0.119 15.618 17.752 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.706 16.813 calculate_rho_elec 128 8.7 0.046 0.065 16.706 16.812 sum_up_and_integrate 128 10.3 0.089 0.108 16.320 16.335 integrate_v_rspace 128 11.3 0.004 0.005 16.231 16.250 make_m2s 5014 13.6 0.103 0.110 15.752 16.111 make_images 5014 14.6 0.403 0.421 15.572 15.938 init_scf_run 11 5.9 0.000 0.002 13.408 13.409 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.408 13.409 density_rs2pw 128 9.7 0.007 0.007 9.871 13.106 cp_fm_cholesky_invert 11 10.9 12.248 12.258 12.248 12.258 rs_pw_transfer 1046 11.9 0.016 0.019 8.635 11.946 multiply_cannon_metrocomm1 60168 15.6 0.090 0.099 7.673 10.231 pw_transfer 1547 11.6 0.077 0.101 9.800 10.064 wfi_extrapolate 11 7.9 0.001 0.001 10.017 10.017 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 9.594 9.865 mp_sum_l 7870 13.0 8.223 9.274 8.223 9.274 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.898 9.044 calculate_dm_sparse 128 9.5 0.001 0.001 8.768 8.903 fft3d_ps 1291 14.7 2.103 2.856 8.387 8.602 dbcsr_mm_accdrv_process 124484 16.2 2.967 3.227 7.688 8.423 make_images_data 5014 15.6 0.066 0.071 7.520 8.421 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.170 8.287 grid_integrate_task_list 128 12.3 7.005 7.744 7.005 7.744 fft_wrap_pw1pw2_140 523 13.2 0.435 0.511 7.242 7.563 hybrid_alltoall_any 5200 16.5 0.290 2.243 6.468 7.487 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 7.171 7.180 potential_pw2rs 128 12.3 0.009 0.011 6.581 6.680 cp_fm_cholesky_decompose 22 10.9 6.560 6.576 6.560 6.576 mp_alltoall_d11v 2415 14.1 4.907 6.488 4.907 6.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.958 6.062 mp_waitany 16020 13.9 2.822 6.036 2.822 6.036 grid_collocate_task_list 128 9.7 4.572 5.772 4.572 5.772 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.299 2.171 5.437 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=234.227000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.090909, yerr=6.501112 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 827.691008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473828432560 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57641. MP_Allreduce 11105 963. MP_Sync 88 MP_Alltoall 1983 5621114. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.035 210.316 210.318 qs_mol_dyn_low 1 2.0 0.003 0.003 209.932 209.947 qs_forces 11 3.9 0.005 0.012 209.798 209.799 qs_energies 11 4.9 0.001 0.002 202.791 202.803 scf_env_do_scf 11 5.9 0.001 0.001 185.515 185.525 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 148.357 148.359 velocity_verlet 10 3.0 0.001 0.002 133.144 133.147 dbcsr_multiply_generic 2529 12.6 0.189 0.195 103.323 105.259 qs_scf_new_mos 118 7.6 0.001 0.001 104.214 104.872 qs_scf_loop_do_ot 118 8.6 0.001 0.001 104.213 104.871 ot_scf_mini 118 9.6 0.004 0.004 99.253 99.991 multiply_cannon 2529 13.6 0.480 0.534 80.076 85.562 multiply_cannon_loop 2529 14.6 1.251 1.288 76.178 80.744 ot_mini 118 10.6 0.001 0.001 54.572 55.254 mp_waitall_1 216598 16.6 28.461 43.803 28.461 43.803 init_scf_loop 11 6.9 0.000 0.000 37.011 37.012 multiply_cannon_multrec 30348 15.6 21.895 26.697 31.616 36.906 rebuild_ks_matrix 129 8.3 0.001 0.001 35.683 36.323 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 35.683 36.322 multiply_cannon_metrocomm3 30348 15.6 0.091 0.099 17.443 33.154 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.203 32.802 prepare_preconditioner 11 7.9 0.000 0.000 32.436 32.513 make_preconditioner 11 8.9 0.000 0.000 32.436 32.513 qs_ot_get_derivative 118 11.6 0.001 0.002 31.728 32.439 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.075 31.678 qs_ot_get_p 129 10.4 0.001 0.001 25.803 26.436 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.429 23.866 apply_single 129 13.6 0.001 0.001 22.429 23.865 multiply_cannon_sync_h2d 30348 15.6 19.206 23.422 19.206 23.422 ot_diis_step 118 11.6 0.014 0.015 22.485 22.487 qs_ot_p2m_diag 84 11.4 0.190 0.219 20.121 20.181 cp_fm_cholesky_invert 11 10.9 19.283 19.299 19.283 19.299 cp_dbcsr_syevd 84 12.4 0.006 0.006 18.860 18.862 make_m2s 5058 13.6 0.088 0.094 15.651 17.346 make_images 5058 14.6 1.170 1.359 15.444 17.142 sum_up_and_integrate 129 10.3 0.118 0.134 16.572 16.605 integrate_v_rspace 129 11.3 0.004 0.006 16.454 16.489 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.121 16.178 calculate_rho_elec 129 8.7 0.089 0.107 16.120 16.177 cp_fm_diag_elpa 84 13.4 0.000 0.001 15.317 15.343 cp_fm_diag_elpa_base 84 14.4 15.028 15.119 15.310 15.338 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 13.138 13.664 init_scf_run 11 5.9 0.000 0.002 11.924 11.925 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.924 11.925 make_images_data 5058 15.6 0.064 0.071 9.413 11.589 density_rs2pw 129 9.7 0.006 0.007 9.207 11.538 hybrid_alltoall_any 5245 16.5 0.346 1.499 7.927 11.033 multiply_cannon_metrocomm4 27819 15.6 0.100 0.115 3.770 10.734 rs_pw_transfer 1054 12.0 0.015 0.016 8.268 10.638 mp_irecv_dv 70084 16.3 3.572 10.340 3.572 10.340 pw_transfer 1559 11.6 0.088 0.110 9.873 9.961 dbcsr_mm_accdrv_process 62758 16.2 4.501 5.038 9.191 9.812 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.645 9.736 wfi_extrapolate 11 7.9 0.001 0.001 8.711 8.711 mp_sum_l 7936 13.1 5.808 8.323 5.808 8.323 fft_wrap_pw1pw2_140 527 13.2 0.474 0.533 8.183 8.275 cp_fm_cholesky_decompose 22 10.9 8.158 8.243 8.158 8.243 fft3d_ps 1301 14.7 2.771 2.940 8.002 8.057 grid_integrate_task_list 129 12.3 7.197 7.798 7.197 7.798 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.486 7.292 calculate_dm_sparse 129 9.5 0.001 0.001 6.659 6.830 potential_pw2rs 129 12.3 0.015 0.016 6.663 6.697 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.299 6.310 mp_allgather_i34 2529 14.6 2.460 5.958 2.460 5.958 grid_collocate_task_list 129 9.7 4.742 5.902 4.742 5.902 mp_alltoall_d11v 2429 14.1 4.739 5.679 4.739 5.679 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.536 5.607 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.370 5.566 mp_waitany 11836 13.9 2.831 5.236 2.831 5.236 mp_sum_d 4509 12.1 3.238 4.620 3.238 4.620 rs_pw_transfer_RS2PW_140 140 11.5 0.353 0.374 2.198 4.532 dbcsr_complete_redistribute 397 12.7 0.781 0.874 3.528 4.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=210.318000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.090909, yerr=1.676281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 938.151936E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+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 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58227. MP_Allreduce 11000 1007. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.114 195.910 195.916 qs_mol_dyn_low 1 2.0 0.003 0.004 195.356 195.370 qs_forces 11 3.9 0.005 0.014 195.201 195.208 qs_energies 11 4.9 0.002 0.007 188.150 188.159 scf_env_do_scf 11 5.9 0.001 0.001 170.518 170.519 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 131.360 131.361 velocity_verlet 10 3.0 0.002 0.002 125.320 125.324 qs_scf_new_mos 116 7.6 0.001 0.001 90.699 91.052 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.698 91.051 dbcsr_multiply_generic 2485 12.5 0.178 0.184 85.547 87.194 ot_scf_mini 116 9.6 0.004 0.004 86.258 86.704 multiply_cannon 2485 13.5 0.500 0.519 63.372 67.592 multiply_cannon_loop 2485 14.5 0.844 0.868 59.551 64.166 ot_mini 116 10.6 0.001 0.001 45.940 46.391 mp_waitall_1 169034 16.6 27.646 39.777 27.646 39.777 init_scf_loop 11 6.9 0.001 0.004 39.050 39.052 prepare_preconditioner 11 7.9 0.000 0.001 34.891 34.941 make_preconditioner 11 8.9 0.000 0.003 34.891 34.941 make_full_inverse_cholesky 11 9.9 0.000 0.000 32.388 33.925 rebuild_ks_matrix 127 8.3 0.001 0.001 32.403 33.070 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 32.402 33.070 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.975 29.595 multiply_cannon_metrocomm3 19880 15.5 0.057 0.063 16.039 28.546 qs_ot_get_derivative 116 11.6 0.002 0.002 25.986 26.440 qs_ot_get_p 127 10.4 0.001 0.001 25.483 26.000 multiply_cannon_multrec 19880 15.5 13.300 16.139 21.906 24.793 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.013 21.433 apply_single 127 13.6 0.001 0.001 20.013 21.432 qs_ot_p2m_diag 82 11.4 0.263 0.270 20.093 20.126 ot_diis_step 116 11.6 0.018 0.018 19.812 19.812 cp_dbcsr_syevd 82 12.4 0.006 0.006 18.918 18.925 make_m2s 4970 13.5 0.079 0.083 15.867 17.330 make_images 4970 14.5 1.175 1.253 15.640 17.105 cp_fm_cholesky_invert 11 10.9 16.763 16.778 16.763 16.778 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.130 16.202 calculate_rho_elec 127 8.7 0.131 0.146 16.129 16.202 sum_up_and_integrate 127 10.3 0.133 0.146 16.011 16.035 integrate_v_rspace 127 11.3 0.004 0.005 15.878 15.904 multiply_cannon_sync_h2d 19880 15.5 14.123 15.644 14.123 15.644 cp_fm_diag_elpa 82 13.4 0.000 0.001 15.044 15.065 cp_fm_diag_elpa_base 82 14.4 14.530 14.788 15.038 15.057 init_scf_run 11 5.9 0.000 0.001 12.497 12.497 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.497 12.497 make_images_data 4970 15.5 0.059 0.067 9.732 11.809 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.554 10.885 density_rs2pw 127 9.7 0.006 0.007 8.807 10.674 hybrid_alltoall_any 5155 16.4 0.429 1.958 8.469 10.561 pw_transfer 1535 11.6 0.087 0.109 10.173 10.373 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 9.948 10.157 wfi_extrapolate 11 7.9 0.001 0.001 9.360 9.360 multiply_cannon_metrocomm4 17395 15.5 0.063 0.074 3.451 9.290 mp_irecv_dv 49801 16.2 3.330 9.036 3.330 9.036 rs_pw_transfer 1038 11.9 0.014 0.015 6.859 8.837 cp_fm_cholesky_decompose 22 10.9 8.777 8.800 8.777 8.800 fft_wrap_pw1pw2_140 519 13.2 0.472 0.516 8.434 8.635 fft3d_ps 1281 14.7 2.652 2.883 8.226 8.416 dbcsr_mm_accdrv_process 41158 16.2 4.434 5.223 8.080 8.181 grid_integrate_task_list 127 12.3 7.208 7.731 7.208 7.731 cp_fm_upper_to_full 104 14.8 5.889 7.638 5.889 7.638 dbcsr_complete_redistribute 393 12.7 1.168 1.205 5.383 7.258 mp_alltoall_d11v 2401 14.1 5.265 6.533 5.265 6.533 calculate_dm_sparse 127 9.5 0.001 0.001 6.056 6.183 potential_pw2rs 127 12.3 0.020 0.022 5.960 6.003 mp_sum_l 7804 13.0 4.554 5.989 4.554 5.989 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.921 5.935 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.154 5.893 grid_collocate_task_list 127 9.7 4.874 5.701 4.874 5.701 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.803 5.677 mp_allgather_i34 2485 14.5 2.346 5.353 2.346 5.353 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.658 4.907 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.311 4.377 mp_alltoall_i22 712 14.1 2.316 4.372 2.316 4.372 mp_waitany 11660 13.9 2.539 4.353 2.539 4.353 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.483 4.274 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.941 3.989 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=195.916000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.545455, yerr=10.543103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.154339E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58210. MP_Allreduce 11002 1090. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.062 216.208 216.209 qs_mol_dyn_low 1 2.0 0.003 0.004 215.712 215.727 qs_forces 11 3.9 0.005 0.014 215.552 215.560 qs_energies 11 4.9 0.008 0.057 207.866 207.876 scf_env_do_scf 11 5.9 0.001 0.002 190.346 190.353 velocity_verlet 10 3.0 0.002 0.004 141.694 141.699 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 136.660 136.661 qs_scf_new_mos 117 7.6 0.001 0.001 96.109 96.410 qs_scf_loop_do_ot 117 8.6 0.001 0.001 96.108 96.409 ot_scf_mini 117 9.6 0.005 0.021 91.427 91.724 dbcsr_multiply_generic 2507 12.6 0.186 0.192 83.326 84.019 multiply_cannon 2507 13.6 0.554 0.590 56.418 59.463 multiply_cannon_loop 2507 14.6 1.174 1.211 51.890 53.624 init_scf_loop 11 6.9 0.001 0.004 53.544 53.546 prepare_preconditioner 11 7.9 0.000 0.000 49.314 49.342 make_preconditioner 11 8.9 0.000 0.002 49.314 49.342 make_full_inverse_cholesky 11 9.9 0.000 0.000 42.918 48.048 ot_mini 117 10.6 0.001 0.001 45.685 45.971 rebuild_ks_matrix 128 8.3 0.001 0.001 31.582 31.828 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 31.582 31.828 qs_ot_get_p 128 10.4 0.001 0.001 31.116 31.464 multiply_cannon_multrec 30084 15.6 14.243 19.605 26.103 30.874 mp_waitall_1 147882 16.7 19.890 30.546 19.890 30.546 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.345 28.554 qs_ot_p2m_diag 83 11.4 0.343 0.390 26.021 26.072 qs_ot_get_derivative 117 11.6 0.002 0.003 25.436 25.726 cp_dbcsr_syevd 83 12.4 0.006 0.007 24.586 24.588 make_m2s 5014 13.6 0.096 0.099 21.935 23.528 make_images 5014 14.6 1.936 2.251 21.628 23.220 cp_fm_diag_elpa 83 13.4 0.000 0.000 20.272 20.284 cp_fm_diag_elpa_base 83 14.4 19.215 19.584 20.263 20.276 cp_fm_cholesky_invert 11 10.9 20.217 20.228 20.217 20.228 ot_diis_step 117 11.6 0.018 0.019 20.122 20.123 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.445 19.952 apply_single 128 13.6 0.001 0.001 19.445 19.952 cp_fm_upper_to_full 105 14.8 11.641 17.220 11.641 17.220 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.424 16.459 calculate_rho_elec 128 8.7 0.175 0.191 16.424 16.458 multiply_cannon_metrocomm3 30084 15.6 0.046 0.049 7.026 16.230 sum_up_and_integrate 128 10.3 0.141 0.153 15.972 15.997 integrate_v_rspace 128 11.3 0.004 0.005 15.830 15.860 make_images_data 5014 15.6 0.063 0.069 11.973 14.438 dbcsr_complete_redistribute 395 12.7 1.498 1.622 9.371 13.213 hybrid_alltoall_any 5200 16.5 0.526 2.224 10.525 12.797 multiply_cannon_sync_h2d 30084 15.6 11.609 12.354 11.609 12.354 dbcsr_mm_accdrv_process 62264 16.2 7.274 8.214 11.434 11.952 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.752 11.620 init_scf_run 11 5.9 0.000 0.001 11.360 11.361 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.360 11.361 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.883 11.103 cp_fm_cholesky_decompose 22 10.9 10.491 10.588 10.491 10.588 pw_transfer 1547 11.6 0.088 0.106 10.114 10.222 density_rs2pw 128 9.7 0.006 0.007 8.674 10.160 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.372 10.152 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.885 10.001 mp_alltoall_i22 716 14.1 5.644 9.508 5.644 9.508 fft_wrap_pw1pw2_140 523 13.2 0.480 0.487 8.485 8.623 wfi_extrapolate 11 7.9 0.001 0.001 8.255 8.255 fft3d_ps 1291 14.7 2.780 2.869 8.109 8.204 rs_pw_transfer 1046 11.9 0.013 0.014 6.438 8.002 grid_integrate_task_list 128 12.3 7.445 7.981 7.445 7.981 multiply_cannon_metrocomm4 25070 15.6 0.083 0.097 2.763 7.311 mp_irecv_dv 76098 16.2 2.614 7.043 2.614 7.043 mp_alltoall_d11v 2415 14.1 5.893 6.912 5.893 6.912 calculate_dm_sparse 128 9.5 0.001 0.001 6.352 6.464 grid_collocate_task_list 128 9.7 5.068 5.768 5.068 5.768 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.481 5.523 potential_pw2rs 128 12.3 0.023 0.023 5.412 5.434 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.740 4.827 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.531 4.581 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.576 4.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.344 4.406 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=216.209000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1087.454545, yerr=22.920271 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.513349E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3989 58394. MP_Allreduce 10970 1176. MP_Sync 86 MP_Alltoall 1700 18828174. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.099 0.121 178.850 178.859 qs_mol_dyn_low 1 2.0 0.003 0.003 178.385 178.392 qs_forces 11 3.9 0.004 0.005 177.409 177.415 qs_energies 11 4.9 0.001 0.001 169.754 169.763 scf_env_do_scf 11 5.9 0.001 0.001 152.000 152.002 velocity_verlet 10 3.0 0.002 0.002 116.591 116.649 scf_env_do_scf_inner_loop 116 6.6 0.005 0.009 115.726 115.728 qs_scf_new_mos 116 7.6 0.001 0.001 75.899 75.981 qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.898 75.980 dbcsr_multiply_generic 2485 12.5 0.178 0.188 74.297 74.771 ot_scf_mini 116 9.6 0.003 0.004 71.429 71.477 multiply_cannon 2485 13.5 0.579 0.620 54.285 59.080 multiply_cannon_loop 2485 14.5 0.435 0.444 49.692 50.563 ot_mini 116 10.6 0.001 0.001 39.406 39.444 init_scf_loop 11 6.9 0.000 0.000 36.091 36.093 mp_waitall_1 124680 16.7 26.482 33.577 26.482 33.577 prepare_preconditioner 11 7.9 0.000 0.000 32.074 32.104 make_preconditioner 11 8.9 0.000 0.000 32.074 32.104 rebuild_ks_matrix 127 8.3 0.001 0.001 30.937 31.031 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 30.936 31.031 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.004 30.263 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.138 28.219 multiply_cannon_multrec 9940 15.5 10.285 14.511 17.669 20.884 qs_ot_get_derivative 116 11.6 0.002 0.002 19.690 19.738 ot_diis_step 116 11.6 0.020 0.021 19.647 19.648 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.206 19.553 apply_single 127 13.6 0.001 0.001 19.205 19.553 multiply_cannon_metrocomm3 9940 15.5 0.022 0.024 12.237 19.260 qs_ot_get_p 127 10.4 0.001 0.001 19.150 19.220 cp_fm_cholesky_invert 11 10.9 18.536 18.541 18.536 18.541 make_m2s 4970 13.5 0.066 0.071 16.419 18.515 make_images 4970 14.5 2.261 2.577 16.117 18.213 sum_up_and_integrate 127 10.3 0.179 0.189 15.877 15.928 integrate_v_rspace 127 11.3 0.004 0.005 15.698 15.758 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.651 15.703 calculate_rho_elec 127 8.7 0.257 0.267 15.651 15.702 qs_ot_p2m_diag 82 11.4 0.490 0.495 15.284 15.307 cp_dbcsr_syevd 82 12.4 0.006 0.007 14.085 14.087 make_images_data 4970 15.5 0.051 0.059 10.067 12.429 hybrid_alltoall_any 5155 16.4 0.811 3.796 9.791 12.202 multiply_cannon_sync_h2d 9940 15.5 11.534 12.103 11.534 12.103 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.739 10.748 cp_fm_diag_elpa_base 82 14.4 10.479 10.564 10.727 10.737 init_scf_run 11 5.9 0.000 0.002 10.641 10.641 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.641 10.641 pw_transfer 1535 11.6 0.085 0.095 10.220 10.261 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.997 10.040 fft_wrap_pw1pw2_140 519 13.2 0.494 0.519 8.769 8.817 fft3d_ps 1281 14.7 2.695 2.793 8.169 8.186 grid_integrate_task_list 127 12.3 7.650 8.174 7.650 8.174 density_rs2pw 127 9.7 0.005 0.006 7.218 8.097 cp_fm_cholesky_decompose 22 10.9 7.933 8.064 7.933 8.064 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.888 7.931 dbcsr_mm_accdrv_process 20590 16.1 2.600 3.476 7.008 7.683 mp_allgather_i34 2485 14.5 2.810 7.511 2.810 7.511 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.603 7.498 wfi_extrapolate 11 7.9 0.001 0.001 7.467 7.467 mp_alltoall_d11v 2401 14.1 5.504 6.609 5.504 6.609 calculate_dm_sparse 127 9.5 0.001 0.001 6.122 6.200 grid_collocate_task_list 127 9.7 5.351 6.014 5.351 6.014 dbcsr_complete_redistribute 393 12.7 2.119 2.236 5.305 5.726 rs_pw_transfer 1038 11.9 0.013 0.013 4.592 5.505 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.408 5.417 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 5.333 5.333 potential_pw2rs 127 12.3 0.026 0.027 5.127 5.157 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.301 4.369 multiply_cannon_metrocomm4 7455 15.5 0.024 0.027 1.851 4.187 mp_irecv_dv 28618 15.9 1.815 4.120 1.815 4.120 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.562 3.891 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.666 3.867 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.434 3.765 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.716 3.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.698 3.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.859000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1421.090909, yerr=53.068488 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1379369834496 0.0% 0.0% 100.0% flops 32 x 32 x 32 1881195675648 0.0% 0.0% 100.0% flops 22 x 9 x 32 1915308527616 0.0% 0.0% 100.0% flops 9 x 22 x 32 1920862715904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2655609651200 0.0% 0.0% 100.0% flops 32 x 32 x 9 4261681299456 0.0% 0.0% 100.0% flops 32 x 32 x 22 5208721588224 0.0% 0.0% 100.0% flops 9 x 32 x 32 5250698182656 0.0% 0.0% 100.0% flops 22 x 32 x 32 6417520001024 0.0% 0.0% 100.0% flops 9 x 32 x 9 11192142200832 0.0% 0.0% 100.0% flops 22 x 32 x 9 14689248583680 0.0% 0.0% 100.0% flops 9 x 32 x 22 14689248583680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19195467382784 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 90.657074E+12 0.0% 0.0% 100.0% flops max/rank 11.338824E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6554411008 0.0% 0.0% 100.0% number of processed stacks 1901664 0.0% 0.0% 100.0% average stack size 0.0 0.0 3446.7 marketing flops 140.307992E+12 ------------------------------------------------------------------------------- # multiplications 2426 max memory usage/rank 2.889327E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 97040 MPI messages size (bytes): total size 1.101337E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.349309E+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 43728 33948696576 4194304 < size <= 16777216 42880 367001600000 16777216 < size 9816 700384063488 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3982 59425. MP_Allreduce 10953 1518. MP_Sync 85 MP_Alltoall 1664 36893308. MP_SendRecv 1736 218624. MP_ISendRecv 1736 218624. MP_Wait 9506 MP_ISend 6216 1080958. MP_IRecv 6216 1080958. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.102 314.042 314.051 qs_mol_dyn_low 1 2.0 0.003 0.003 313.378 313.385 qs_forces 11 3.9 0.004 0.005 313.261 313.264 qs_energies 11 4.9 0.001 0.001 303.297 303.302 scf_env_do_scf 11 5.9 0.001 0.001 279.899 279.917 velocity_verlet 10 3.0 0.002 0.003 223.130 223.138 scf_env_do_scf_inner_loop 113 6.6 0.004 0.009 148.285 148.289 init_scf_loop 11 6.9 0.000 0.000 131.343 131.349 prepare_preconditioner 11 7.9 0.000 0.000 126.030 126.058 make_preconditioner 11 8.9 0.000 0.000 126.030 126.058 make_full_inverse_cholesky 11 9.9 0.000 0.000 100.384 123.071 qs_scf_new_mos 113 7.6 0.001 0.001 95.987 96.040 qs_scf_loop_do_ot 113 8.6 0.001 0.001 95.986 96.039 ot_scf_mini 113 9.6 0.003 0.004 91.283 91.295 dbcsr_multiply_generic 2426 12.5 0.204 0.216 83.852 84.239 cp_fm_upper_to_full 103 14.7 54.243 78.954 54.243 78.954 multiply_cannon 2426 13.5 0.700 0.757 57.954 58.981 multiply_cannon_loop 2426 14.5 0.454 0.459 54.222 55.176 dbcsr_complete_redistribute 391 12.7 4.010 4.044 31.697 45.878 ot_mini 113 10.6 0.001 0.001 45.090 45.106 copy_fm_to_dbcsr 207 11.6 0.002 0.002 28.120 42.312 rebuild_ks_matrix 124 8.3 0.001 0.001 40.085 40.109 qs_ks_build_kohn_sham_matrix 124 9.3 0.017 0.017 40.084 40.108 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 25.601 39.680 mp_alltoall_i22 704 14.0 23.364 37.392 23.364 37.392 qs_ks_update_qs_env 124 7.6 0.001 0.001 36.450 36.470 cp_fm_cholesky_invert 11 10.9 36.113 36.120 36.113 36.120 mp_waitall_1 100330 16.8 29.655 33.602 29.655 33.602 qs_ot_get_p 124 10.4 0.001 0.001 30.868 30.923 qs_ot_p2m_diag 81 11.4 0.857 0.862 26.204 26.226 qs_ot_get_derivative 113 11.6 0.002 0.003 25.595 25.608 cp_dbcsr_syevd 81 12.4 0.007 0.007 24.477 24.478 make_m2s 4852 13.5 0.074 0.075 21.303 22.247 make_images 4852 14.5 3.653 3.873 20.840 21.788 qs_rho_update_rho_low 124 7.7 0.001 0.001 21.293 21.318 calculate_rho_elec 124 8.7 0.468 0.468 21.293 21.317 sum_up_and_integrate 124 10.3 0.312 0.314 21.037 21.109 cp_fm_diag_elpa 81 13.4 0.000 0.000 21.094 21.095 cp_fm_diag_elpa_base 81 14.4 16.560 18.321 21.089 21.090 integrate_v_rspace 124 11.3 0.004 0.004 20.725 20.797 multiply_cannon_metrocomm3 9704 15.5 0.022 0.023 18.523 19.469 ot_diis_step 113 11.6 0.021 0.022 19.455 19.455 apply_preconditioner_dbcsr 124 12.6 0.000 0.000 18.884 18.953 apply_single 124 13.6 0.001 0.001 18.884 18.953 multiply_cannon_multrec 9704 15.5 10.190 11.915 17.642 17.906 multiply_cannon_sync_h2d 9704 15.5 15.173 15.181 15.173 15.181 make_images_data 4852 15.5 0.057 0.061 11.773 13.907 hybrid_alltoall_any 5036 16.4 1.264 2.943 11.593 13.894 pw_transfer 1499 11.6 0.090 0.091 13.850 13.859 fft_wrap_pw1pw2 1251 12.7 0.011 0.011 13.622 13.630 init_scf_run 11 5.9 0.000 0.001 13.200 13.201 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.200 13.201 fft_wrap_pw1pw2_140 507 13.2 0.526 0.530 11.958 11.972 fft3d_ps 1251 14.7 2.666 2.675 11.719 11.728 mp_alltoall_d11v 2371 14.1 9.657 10.564 9.657 10.564 qs_ot_get_derivative_diag 75 12.3 0.002 0.002 9.890 9.906 cp_fm_cholesky_decompose 22 10.9 9.809 9.849 9.809 9.849 wfi_extrapolate 11 7.9 0.001 0.001 9.566 9.566 dbcsr_mm_accdrv_process 20102 16.0 3.707 5.414 7.219 9.217 density_rs2pw 124 9.7 0.005 0.005 8.967 9.113 grid_integrate_task_list 124 12.3 8.336 8.488 8.336 8.488 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.132 8.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.832 6.939 calculate_dm_sparse 124 9.5 0.001 0.001 6.677 6.739 copy_dbcsr_to_fm 184 11.7 0.004 0.004 6.344 6.444 rs_scatter_matrices 135 9.7 3.512 4.345 6.194 6.423 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=314.051000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2591.272727, yerr=168.173661 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 1.261986E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.043 86.082 86.084 qs_energies 1 2.0 0.000 0.001 85.532 85.538 ls_scf 1 3.0 0.000 0.003 84.613 84.620 dbcsr_multiply_generic 111 6.7 0.014 0.015 73.444 73.678 multiply_cannon 111 7.7 0.017 0.021 56.236 57.494 multiply_cannon_loop 111 8.7 0.204 0.224 52.763 54.146 ls_scf_main 1 4.0 0.000 0.002 53.048 53.049 density_matrix_trs4 2 5.0 0.002 0.003 47.434 47.544 ls_scf_init_scf 1 4.0 0.000 0.001 28.563 28.565 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.439 27.490 mp_waitall_1 11031 10.9 22.943 26.496 22.943 26.496 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.309 25.333 multiply_cannon_multrec 2664 9.7 8.166 8.923 15.554 17.284 multiply_cannon_sync_h2d 2664 9.7 13.581 15.147 13.581 15.147 make_m2s 222 7.7 0.008 0.010 13.400 13.926 make_images 222 8.7 0.099 0.109 13.378 13.905 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.952 12.907 make_images_data 222 9.7 0.004 0.005 7.828 8.385 dbcsr_mm_accdrv_process 4760 10.4 0.511 0.630 7.006 8.003 hybrid_alltoall_any 227 10.6 0.216 1.852 6.630 7.951 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.481 7.795 dbcsr_mm_accdrv_process_sort 4760 11.4 6.294 7.216 6.294 7.216 calculate_norms 4752 9.8 5.538 6.095 5.538 6.095 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.049 5.280 mp_sum_l 807 5.4 3.280 4.585 3.280 4.585 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.075 3.793 mp_irecv_dv 6231 10.9 2.058 3.762 2.058 3.762 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.478 3.587 make_images_sizes 222 9.7 0.000 0.000 0.832 3.445 mp_alltoall_i44 222 10.7 0.832 3.445 0.832 3.445 arnoldi_extremal 4 6.8 0.000 0.000 3.381 3.416 arnoldi_normal_ev 4 7.8 0.001 0.002 3.381 3.416 build_subspace 16 8.4 0.009 0.012 3.275 3.278 ls_scf_post 1 4.0 0.000 0.001 3.002 3.008 ls_scf_store_result 1 5.0 0.000 0.000 2.826 2.865 dbcsr_special_finalize 555 9.7 0.005 0.006 2.404 2.826 dbcsr_merge_single_wm 555 10.7 0.473 0.616 2.396 2.818 make_images_pack 222 9.7 2.190 2.606 2.191 2.608 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.371 2.596 dbcsr_sort_data 658 11.4 2.180 2.526 2.180 2.526 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.345 2.468 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.454 2.069 2.456 buffer_matrices_ensure_size 222 8.7 1.788 2.144 1.788 2.144 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.808 1.812 rebuild_ks_matrix 3 7.3 0.000 0.000 1.798 1.802 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.798 1.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.084000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 2.105627E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.101 0.168 92.978 92.983 qs_energies 1 2.0 0.000 0.001 92.028 92.033 ls_scf 1 3.0 0.001 0.002 90.658 90.664 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.542 76.873 multiply_cannon 111 7.7 0.029 0.045 53.741 57.732 ls_scf_main 1 4.0 0.000 0.002 55.768 55.774 multiply_cannon_loop 111 8.7 0.115 0.121 50.404 53.681 density_matrix_trs4 2 5.0 0.002 0.005 50.020 50.193 ls_scf_init_scf 1 4.0 0.000 0.001 31.287 31.289 mp_waitall_1 9105 10.9 21.771 30.624 21.771 30.624 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.037 30.155 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.584 27.594 multiply_cannon_multrec 1332 9.7 13.117 16.647 22.397 27.060 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 12.124 21.279 make_m2s 222 7.7 0.006 0.007 15.605 16.313 make_images 222 8.7 1.580 1.970 15.575 16.284 dbcsr_mm_accdrv_process 4041 10.4 0.291 0.453 8.886 10.494 dbcsr_mm_accdrv_process_sort 4041 11.4 8.479 10.042 8.479 10.042 make_images_data 222 9.7 0.004 0.004 8.946 9.944 hybrid_alltoall_any 227 10.6 0.523 2.497 8.218 9.351 mp_sum_l 807 5.4 5.920 9.300 5.920 9.300 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.223 7.686 mp_irecv_dv 3311 11.0 3.204 7.631 3.204 7.631 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.622 7.230 calculate_norms 2376 9.8 5.991 6.605 5.991 6.605 multiply_cannon_sync_h2d 1332 9.7 4.771 5.809 4.771 5.809 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.105 5.289 arnoldi_extremal 4 6.8 0.000 0.000 4.734 4.748 arnoldi_normal_ev 4 7.8 0.001 0.005 4.734 4.748 build_subspace 16 8.4 0.014 0.021 4.484 4.487 ls_scf_post 1 4.0 0.000 0.002 3.602 3.607 ls_scf_store_result 1 5.0 0.000 0.000 3.350 3.427 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.181 3.387 dbcsr_matrix_vector_mult_local 304 10.0 2.731 3.211 2.733 3.212 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.333 3.091 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.620 2.696 mp_allgather_i34 111 8.7 1.039 2.486 1.039 2.486 make_images_pack 222 9.7 2.022 2.430 2.024 2.432 dbcsr_sort_data 436 11.2 1.810 2.072 1.810 2.072 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.912 1.916 rebuild_ks_matrix 3 7.3 0.000 0.000 1.898 1.903 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.007 1.898 1.903 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.983000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1751.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 2.699362E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.058 95.594 95.596 qs_energies 1 2.0 0.000 0.000 94.594 94.597 ls_scf 1 3.0 0.000 0.000 93.157 93.162 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.510 77.901 ls_scf_main 1 4.0 0.000 0.000 58.483 58.488 multiply_cannon 111 7.7 0.037 0.064 53.066 57.151 multiply_cannon_loop 111 8.7 0.099 0.105 49.526 53.726 density_matrix_trs4 2 5.0 0.002 0.003 52.353 52.546 mp_waitall_1 7281 11.0 24.530 34.960 24.530 34.960 ls_scf_init_scf 1 4.0 0.000 0.000 31.098 31.101 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.843 29.953 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.401 27.417 multiply_cannon_multrec 888 9.7 12.546 15.152 21.140 24.411 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.162 23.989 make_m2s 222 7.7 0.006 0.007 17.517 18.785 make_images 222 8.7 1.968 2.284 17.479 18.746 hybrid_alltoall_any 227 10.6 0.621 2.857 9.652 11.224 make_images_data 222 9.7 0.003 0.004 10.107 11.057 dbcsr_mm_accdrv_process 3754 10.4 0.252 0.414 8.122 9.304 mp_sum_l 807 5.4 5.401 9.066 5.401 9.066 dbcsr_mm_accdrv_process_sort 3754 11.4 7.752 8.890 7.752 8.890 multiply_cannon_sync_h2d 888 9.7 6.006 7.525 6.006 7.525 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.878 7.386 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.138 7.162 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.456 7.021 mp_irecv_dv 2335 11.1 2.440 6.971 2.440 6.971 arnoldi_extremal 4 6.8 0.000 0.000 5.246 5.269 arnoldi_normal_ev 4 7.8 0.001 0.004 5.246 5.269 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.965 5.159 build_subspace 16 8.4 0.014 0.020 4.934 4.939 calculate_norms 1584 9.8 4.272 4.668 4.272 4.668 mp_allgather_i34 111 8.7 1.374 3.992 1.374 3.992 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.498 3.823 ls_scf_post 1 4.0 0.000 0.000 3.576 3.580 dbcsr_matrix_vector_mult_local 304 10.0 3.000 3.578 3.002 3.580 ls_scf_store_result 1 5.0 0.000 0.000 3.318 3.400 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.996 3.085 make_images_sizes 222 9.7 0.000 0.000 1.104 2.244 mp_alltoall_i44 222 10.7 1.103 2.243 1.103 2.243 dbcsr_sort_data 325 11.1 1.886 2.164 1.886 2.164 make_images_pack 222 9.7 1.812 2.138 1.815 2.141 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.067 2.069 rebuild_ks_matrix 3 7.3 0.000 0.000 2.049 2.051 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.049 2.051 dbcsr_data_release 9322 10.9 1.294 1.920 1.294 1.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.596000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2169.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 3.372249E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.059 97.798 97.800 qs_energies 1 2.0 0.000 0.000 97.099 97.105 ls_scf 1 3.0 0.000 0.001 95.320 95.329 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.154 78.405 ls_scf_main 1 4.0 0.001 0.005 59.221 59.226 multiply_cannon 111 7.7 0.059 0.137 51.282 55.551 density_matrix_trs4 2 5.0 0.003 0.005 53.031 53.184 multiply_cannon_loop 111 8.7 0.115 0.132 46.175 49.483 ls_scf_init_scf 1 4.0 0.000 0.002 32.816 32.819 ls_scf_init_matrix_S 1 5.0 0.002 0.013 31.581 31.653 mp_waitall_1 6369 11.0 22.166 29.398 22.166 29.398 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.104 29.121 multiply_cannon_multrec 1332 9.7 14.191 17.361 22.118 24.764 make_m2s 222 7.7 0.007 0.008 21.050 22.549 make_images 222 8.7 3.139 3.603 21.000 22.501 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.824 16.535 make_images_data 222 9.7 0.004 0.004 11.684 13.339 hybrid_alltoall_any 227 10.6 0.799 3.794 10.892 12.812 dbcsr_mm_accdrv_process 3641 10.4 0.211 0.408 7.554 9.091 dbcsr_mm_accdrv_process_sort 3641 11.4 7.182 8.686 7.182 8.686 mp_sum_l 807 5.4 4.251 7.752 4.251 7.752 multiply_cannon_sync_h2d 1332 9.7 5.529 6.219 5.529 6.219 arnoldi_extremal 4 6.8 0.000 0.000 6.046 6.062 arnoldi_normal_ev 4 7.8 0.001 0.004 6.046 6.062 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.231 6.012 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.090 5.924 mp_irecv_dv 3229 10.9 2.069 5.873 2.069 5.873 build_subspace 16 8.4 0.014 0.021 5.706 5.713 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.573 4.791 mp_allgather_i34 111 8.7 2.215 4.551 2.215 4.551 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.482 4.514 calculate_norms 2376 9.8 4.199 4.513 4.199 4.513 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 4.138 4.480 dbcsr_matrix_vector_mult_local 304 10.0 3.161 3.662 3.163 3.663 dbcsr_sort_data 658 11.4 3.060 3.339 3.060 3.339 ls_scf_post 1 4.0 0.001 0.002 3.283 3.288 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.074 3.125 dbcsr_special_finalize 555 9.7 0.006 0.007 2.807 3.091 ls_scf_store_result 1 5.0 0.000 0.000 3.009 3.086 dbcsr_merge_single_wm 555 10.7 0.536 0.654 2.799 3.082 dbcsr_data_release 10477 10.7 1.589 2.477 1.589 2.477 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.006 2.008 rebuild_ks_matrix 3 7.3 0.000 0.000 1.982 1.984 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.982 1.984 dbcsr_finalize 304 7.8 0.049 0.061 1.801 1.963 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.800000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2725.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 4.667998E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.063 100.492 100.494 qs_energies 1 2.0 0.000 0.000 99.649 99.654 ls_scf 1 3.0 0.000 0.000 97.681 97.685 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.357 78.571 ls_scf_main 1 4.0 0.000 0.000 63.217 63.218 multiply_cannon 111 7.7 0.083 0.140 55.578 61.132 density_matrix_trs4 2 5.0 0.002 0.003 55.716 55.795 multiply_cannon_loop 111 8.7 0.069 0.078 50.960 52.477 mp_waitall_1 5436 11.0 26.604 31.954 26.604 31.954 ls_scf_init_scf 1 4.0 0.000 0.000 30.874 30.879 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.496 29.533 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.321 27.327 multiply_cannon_multrec 444 9.7 14.171 16.679 21.265 24.250 make_m2s 222 7.7 0.004 0.005 17.981 20.658 make_images 222 8.7 3.727 4.409 17.920 20.598 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.444 16.073 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.878 14.005 make_images_data 222 9.7 0.003 0.004 10.080 12.823 hybrid_alltoall_any 227 10.6 0.791 3.775 9.669 12.428 multiply_cannon_sync_h2d 444 9.7 6.541 8.609 6.541 8.609 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.337 6.800 7.947 dbcsr_mm_accdrv_process_sort 3003 11.4 6.485 7.603 6.485 7.603 mp_allgather_i34 111 8.7 2.849 7.277 2.849 7.277 arnoldi_extremal 4 6.8 0.000 0.000 6.238 6.245 arnoldi_normal_ev 4 7.8 0.001 0.004 6.238 6.245 build_subspace 16 8.4 0.015 0.019 5.841 5.851 mp_sum_l 807 5.4 2.868 5.209 2.868 5.209 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.681 4.804 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.331 4.512 dbcsr_matrix_vector_mult_local 304 10.0 3.656 4.129 3.658 4.131 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.619 4.036 mp_irecv_dv 1241 11.2 1.601 4.012 1.601 4.012 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.927 3.948 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.816 3.929 calculate_norms 792 9.8 3.577 3.723 3.577 3.723 ls_scf_post 1 4.0 0.000 0.000 3.590 3.595 make_images_sizes 222 9.7 0.000 0.000 1.247 3.549 mp_alltoall_i44 222 10.7 1.246 3.549 1.246 3.549 ls_scf_store_result 1 5.0 0.000 0.000 3.363 3.413 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.306 2.307 rebuild_ks_matrix 3 7.3 0.000 0.000 2.273 2.275 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.273 2.275 dbcsr_finalize 304 7.8 0.062 0.078 2.196 2.257 dbcsr_merge_all 275 8.9 0.474 0.521 2.046 2.091 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.494000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3601.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_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 8.663405E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.097 0.133 111.418 111.425 qs_energies 1 2.0 0.000 0.000 109.893 109.906 ls_scf 1 3.0 0.000 0.000 106.931 106.943 dbcsr_multiply_generic 111 6.7 0.023 0.027 79.364 79.515 ls_scf_main 1 4.0 0.000 0.000 67.559 67.560 density_matrix_trs4 2 5.0 0.002 0.003 57.938 58.004 multiply_cannon 111 7.7 0.133 0.205 50.096 52.025 multiply_cannon_loop 111 8.7 0.068 0.078 46.622 47.453 ls_scf_init_scf 1 4.0 0.000 0.000 35.394 35.395 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.265 33.283 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.439 30.451 mp_waitall_1 4527 11.1 23.023 27.144 23.023 27.144 make_m2s 222 7.7 0.005 0.005 24.922 25.900 make_images 222 8.7 4.593 5.004 24.816 25.792 multiply_cannon_multrec 444 9.7 17.907 18.690 22.556 23.124 hybrid_alltoall_any 227 10.6 1.661 3.625 13.544 16.573 make_images_data 222 9.7 0.003 0.003 13.817 16.522 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.453 10.802 multiply_cannon_sync_h2d 444 9.7 8.850 8.900 8.850 8.900 arnoldi_extremal 4 6.8 0.000 0.000 7.613 7.625 arnoldi_normal_ev 4 7.8 0.002 0.008 7.613 7.625 build_subspace 16 8.4 0.026 0.036 7.048 7.055 dbcsr_matrix_vector_mult 304 9.0 0.017 0.032 5.608 5.697 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.188 5.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.366 5.458 dbcsr_matrix_vector_mult_local 304 10.0 4.966 5.264 4.968 5.267 dbcsr_mm_accdrv_process 1814 10.4 0.283 0.333 4.480 4.600 make_images_sizes 222 9.7 0.000 0.000 1.760 4.449 mp_alltoall_i44 222 10.7 1.760 4.449 1.760 4.449 dbcsr_mm_accdrv_process_sort 1814 11.4 4.174 4.309 4.174 4.309 ls_scf_post 1 4.0 0.000 0.000 3.977 3.990 ls_scf_store_result 1 5.0 0.000 0.000 3.714 3.726 mp_allgather_i34 111 8.7 1.116 3.440 1.116 3.440 calculate_norms 792 9.8 3.239 3.283 3.239 3.283 dbcsr_finalize 304 7.8 0.082 0.089 3.092 3.185 dbcsr_merge_all 275 8.9 0.888 0.913 2.877 2.961 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.932 2.932 dbcsr_complete_redistribute 5 7.6 1.433 1.470 2.811 2.916 dbcsr_data_release 12724 10.6 2.339 2.825 2.339 2.825 mp_sum_l 807 5.4 2.029 2.787 2.029 2.787 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.752 2.754 rebuild_ks_matrix 3 7.3 0.000 0.000 2.686 2.688 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.686 2.688 matrix_ls_to_qs 2 6.0 0.000 0.000 2.460 2.583 dbcsr_sort_data 325 11.1 2.448 2.520 2.448 2.520 dbcsr_new_transposed 4 7.5 0.243 0.251 2.354 2.375 qs_rho_update_rho_low 3 6.3 0.000 0.000 2.221 2.267 calculate_rho_elec 3 7.3 0.039 0.039 2.221 2.267 dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.193 2.244 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=111.425000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6749.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/859a9818d1d32d70b0cbe2332154413c4508ef44_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.276864E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 684018478. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.106 278.188 278.190 qs_mol_dyn_low 1 2.0 0.006 0.122 277.110 277.130 qs_forces 5 3.8 0.091 0.218 276.961 276.973 qs_energies 5 4.8 0.005 0.042 273.433 273.530 scf_env_do_scf 5 5.8 0.002 0.024 258.981 258.984 scf_env_do_scf_inner_loop 105 6.6 0.005 0.032 226.352 226.375 qs_scf_new_mos 105 7.6 0.000 0.001 175.729 175.940 qs_scf_loop_do_ot 105 8.6 0.001 0.001 175.728 175.939 ot_scf_mini 105 9.6 0.003 0.004 165.281 165.519 dbcsr_multiply_generic 1445 12.2 0.125 0.133 136.898 138.367 velocity_verlet 4 3.0 0.019 0.050 120.633 120.633 multiply_cannon 1445 13.2 0.276 0.288 115.542 119.687 multiply_cannon_loop 1445 14.2 2.306 2.443 113.084 116.187 qs_ot_get_p 112 10.4 0.001 0.001 70.937 71.222 ot_mini 105 10.6 0.001 0.003 63.398 63.589 qs_ot_p2m_diag 40 11.0 0.020 0.032 58.931 59.042 cp_dbcsr_syevd 40 12.0 0.002 0.002 55.163 55.166 mp_waitall_1 488190 16.1 40.727 49.605 40.727 49.605 cp_fm_syevd 40 13.0 0.000 0.001 48.985 49.131 multiply_cannon_multrec 69360 15.2 31.761 36.903 39.290 44.616 cp_fm_redistribute_end 40 14.0 21.939 43.780 21.946 43.785 cp_fm_syevd_base 40 14.0 21.826 43.673 21.826 43.673 qs_ot_get_derivative 55 11.6 0.001 0.005 40.784 40.945 multiply_cannon_metrocomm3 69360 15.2 0.195 0.204 27.283 38.612 multiply_cannon_sync_h2d 69360 15.2 30.596 34.841 30.596 34.841 rebuild_ks_matrix 110 8.4 0.000 0.000 34.345 34.648 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.016 34.345 34.648 init_scf_loop 7 6.6 0.000 0.007 32.583 32.590 qs_ks_update_qs_env 112 7.6 0.001 0.001 31.648 31.941 prepare_preconditioner 7 7.6 0.000 0.004 26.554 26.588 make_preconditioner 7 8.6 0.000 0.003 26.554 26.588 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.366 23.933 apply_single 62 13.6 0.000 0.000 23.366 23.933 qs_rho_update_rho_low 110 7.6 0.001 0.009 23.476 23.784 calculate_rho_elec 110 8.6 0.029 0.035 23.475 23.783 ot_new_cg_direction 55 11.6 0.001 0.002 21.849 21.855 rs_pw_transfer 690 11.5 0.011 0.013 20.119 21.517 make_full_inverse_cholesky 7 9.6 0.000 0.000 18.714 18.780 density_rs2pw 110 9.6 0.005 0.007 17.158 18.451 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.677 15.900 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.264 15.453 pw_transfer 1645 12.4 0.078 0.095 14.017 14.417 fft_wrap_pw1pw2 1425 13.5 0.011 0.014 13.880 14.283 mp_sum_l 4684 12.4 12.990 13.848 12.990 13.848 cp_fm_cholesky_invert 7 10.6 13.407 13.424 13.407 13.424 calculate_dm_sparse 110 9.5 0.000 0.001 12.337 12.626 fft_wrap_pw1pw2_240 915 15.0 0.411 0.459 12.212 12.446 sum_up_and_integrate 60 10.3 0.028 0.033 12.309 12.320 integrate_v_rspace 60 11.3 0.002 0.003 12.280 12.293 qs_vxc_create 110 10.4 0.002 0.005 11.716 11.749 init_scf_run 5 5.8 0.000 0.001 11.495 11.496 scf_env_initial_rho_setup 5 6.8 0.002 0.013 11.495 11.496 fft3d_pb 915 16.0 2.316 2.618 11.056 11.317 check_diag 80 13.5 8.584 8.858 10.601 10.751 multiply_cannon_metrocomm1 69360 15.2 0.093 0.099 5.409 10.487 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.230 10.302 make_m2s 2890 13.2 0.076 0.082 7.944 8.515 make_images 2890 14.2 0.243 0.262 7.842 8.414 dbcsr_mm_accdrv_process 154766 15.8 3.748 4.086 7.400 8.348 potential_pw2rs 60 12.3 0.003 0.003 8.280 8.342 xc_rho_set_and_dset_create 110 12.4 0.084 0.106 8.001 8.276 xc_vxc_pw_create 60 11.3 0.042 0.068 7.944 7.976 rs_pw_transfer_RS2PW_30 110 11.6 1.564 1.638 6.978 7.707 make_full_single_inverse 7 9.6 0.001 0.003 7.516 7.551 xc_pw_derive 510 13.4 0.005 0.006 7.353 7.427 mp_sendrecv_dv 168740 12.6 6.786 6.991 6.786 6.991 mp_alltoall_z22v 2340 17.7 6.175 6.717 6.175 6.717 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.006 6.355 6.370 calculate_first_density_matrix 1 7.0 0.001 0.006 6.188 6.252 mp_waitany 7680 13.5 4.631 5.955 4.631 5.955 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 5.834 5.889 acc_transpose_blocks 69360 15.2 0.337 0.371 5.369 5.884 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=278.190000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.200000, yerr=2.227106 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 859a9818d1d32d70b0cbe2332154413c4508ef44 Summary: empty Status: OK