=== 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: b75a7836de90d25328554d461b26e69ac0402ae4 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 28.08.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/01 job id: 48729079 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/02 job id: 48729080 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/03 job id: 48729081 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/04 job id: 48729082 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/05 job id: 48729083 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/06 job id: 48729085 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/07 job id: 48729086 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/08 job id: 48729088 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/09 job id: 48729092 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/10 job id: 48729094 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/11 job id: 48729095 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/12 job id: 48729096 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/13 job id: 48729097 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/14 job id: 48729098 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/15 job id: 48729099 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/16 job id: 48729100 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/17 job id: 48729101 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/18 job id: 48729102 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/19 job id: 48729103 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/20 job id: 48729104 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/21 job id: 48729105 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/22 job id: 48729106 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/23 job id: 48729107 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/24 job id: 48729108 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/25 job id: 48729109 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/26 job id: 48729110 --- 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/27 job id: 48729111 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.033 133.463 133.464 farming_run 1 2.0 132.989 132.989 133.425 133.428 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.495732E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.026 114.472 114.473 qs_energies 1 2.0 0.000 0.000 114.256 114.265 mp2_main 1 3.0 0.000 0.000 112.214 112.223 mp2_gpw_main 1 4.0 0.028 0.034 111.225 111.234 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.196 92.257 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.580 54.641 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 40.968 45.699 get_2c_integrals 1 6.0 0.008 0.009 36.728 37.444 integrate_v_rspace 273 8.0 0.441 0.456 24.554 29.006 pw_transfer 6555 10.6 0.379 0.393 26.703 26.991 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.325 25.565 grid_integrate_task_list 273 9.0 20.475 25.349 20.475 25.349 fft_wrap_pw1pw2_100 2178 12.4 1.086 1.162 22.872 23.127 rpa_ri_compute_en 1 5.0 0.256 0.276 18.912 18.974 compute_2c_integrals 1 7.0 0.003 0.003 18.954 18.955 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.540 18.692 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.427 18.537 18.688 cp_fm_cholesky_decompose 12 8.2 17.700 18.388 17.700 18.388 cholesky_decomp 1 7.0 0.000 0.000 16.609 17.304 fft3d_s 5443 13.4 16.096 16.291 16.118 16.312 ao_to_mo_and_store_B_mult_1 272 7.0 10.778 15.315 10.778 15.315 calculate_wavefunction 272 8.0 5.425 5.509 12.322 13.039 rpa_num_int 1 6.0 0.001 0.020 10.927 10.933 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.583 10.593 calc_mat_Q 8 8.0 0.000 0.000 9.448 9.527 contract_S_to_Q 8 9.0 0.000 0.000 8.870 8.946 calc_potential_gpw 544 9.5 0.005 0.005 8.164 8.675 parallel_gemm_fm 14 9.1 0.000 0.000 8.462 8.565 parallel_gemm_fm_cosma 14 10.1 8.462 8.565 8.462 8.565 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.037 8.273 potential_pw2rs 545 10.0 0.107 0.108 7.497 8.160 collocate_single_gaussian 272 10.0 0.040 0.042 7.315 7.604 create_integ_mat 1 6.0 0.022 0.027 7.573 7.573 array2fm 1 7.0 0.000 0.000 6.658 7.022 pw_scatter_s 2720 13.7 4.332 4.445 4.332 4.445 pw_gather_s 2722 13.2 3.412 3.796 3.412 3.796 array2fm_buffer_send 1 8.0 2.946 3.152 2.946 3.152 pw_poisson_solve 545 10.5 1.118 1.188 2.200 2.362 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.234270, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2809.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.034 423.304 423.306 farming_run 1 2.0 422.254 422.261 423.262 423.269 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.244439E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 1848242. 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 0.011 0.031 218.451 218.452 qs_energies 1 2.0 0.000 0.000 218.177 218.195 scf_env_do_scf 1 3.0 0.000 0.000 114.820 114.821 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.918 113.925 rebuild_ks_matrix 4 6.0 0.000 0.000 113.917 113.924 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.917 113.924 hfx_ks_matrix 4 8.0 0.001 0.001 113.571 113.576 integrate_four_center 4 9.0 0.153 0.465 113.570 113.575 integrate_four_center_main 4 10.0 0.132 0.601 102.416 104.800 integrate_four_center_bin 264 11.0 102.284 104.782 102.284 104.782 mp2_main 1 3.0 0.000 0.000 103.061 103.080 mp2_gpw_main 1 4.0 0.046 0.068 102.186 102.206 init_scf_loop 1 4.0 0.000 0.000 96.896 96.896 mp2_ri_gpw_compute_in 1 5.0 0.067 0.089 74.089 76.358 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.922 56.189 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.162 41.493 46.488 integrate_v_rspace 95 8.0 0.398 0.568 27.969 32.817 pw_transfer 2240 10.6 0.145 0.174 29.490 29.862 mp2_ri_gpw_compute_en 1 5.0 0.062 0.081 27.935 29.568 ao_to_mo_and_store_B_mult_1 91 7.0 10.574 28.984 10.574 28.984 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.502 28.846 grid_integrate_task_list 95 9.0 23.398 28.440 23.398 28.440 fft_wrap_pw1pw2_100 730 12.4 1.274 1.436 26.276 26.691 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.900 24.983 24.994 get_2c_integrals 1 6.0 0.000 0.000 20.081 20.102 compute_2c_integrals 1 7.0 0.003 0.004 19.065 19.070 fft3d_s 1823 13.4 18.505 19.053 18.519 19.066 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.625 18.937 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.857 18.623 18.936 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.922 17.922 calculate_wavefunction 91 8.0 2.016 2.051 9.618 9.822 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.583 8.800 9.230 potential_pw2rs 186 10.0 0.033 0.034 8.420 8.987 local_gemm 172 8.0 8.243 8.666 8.243 8.666 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.149 8.587 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.517 7.970 8.470 calc_potential_gpw 182 9.5 0.002 0.002 7.888 8.139 collocate_single_gaussian 91 10.0 0.017 0.022 7.751 8.027 mp_sync 37 10.5 3.120 7.795 3.120 7.795 integrate_four_center_load 4 10.0 0.000 0.000 6.759 6.764 hfx_load_balance 1 11.0 0.000 0.000 6.759 6.764 mp_sendrecv_dm3 2068 8.0 5.999 6.480 5.999 6.480 mp2_ri_gpw_compute_en_ener 172 7.0 6.331 6.398 6.331 6.398 pw_gather_s 912 13.2 4.471 4.946 4.471 4.946 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.185938, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 452.743168E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 1343000. 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 0.006 0.025 56.960 56.961 qs_mol_dyn_low 1 2.0 0.003 0.003 56.458 56.728 qs_forces 11 3.9 0.002 0.003 56.360 56.360 qs_energies 11 4.9 0.001 0.002 54.899 54.909 scf_env_do_scf 11 5.9 0.000 0.001 47.569 47.569 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.073 45.074 dbcsr_multiply_generic 2286 12.5 0.093 0.098 35.791 36.218 qs_scf_new_mos 108 7.5 0.000 0.001 34.913 35.230 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.913 35.229 ot_scf_mini 108 9.5 0.002 0.002 33.183 33.392 multiply_cannon 2286 13.5 0.187 0.193 28.002 29.424 multiply_cannon_loop 2286 14.5 1.835 1.924 27.339 28.792 velocity_verlet 10 3.0 0.001 0.002 26.708 26.709 ot_mini 108 10.5 0.001 0.001 20.133 20.377 qs_ot_get_derivative 108 11.5 0.001 0.001 17.110 17.309 mp_waitall_1 245248 16.5 9.164 16.184 9.164 16.184 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 6.647 14.368 multiply_cannon_multrec 54864 15.5 3.630 5.668 8.516 12.247 qs_ot_get_p 119 10.4 0.001 0.001 8.722 9.007 rebuild_ks_matrix 119 8.3 0.000 0.000 7.934 8.076 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.933 8.076 mp_sum_l 7287 12.8 5.812 7.625 5.812 7.625 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.002 7.131 dbcsr_mm_accdrv_process 76910 16.1 1.846 2.871 4.800 6.774 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.928 6.354 multiply_cannon_sync_h2d 54864 15.5 5.134 6.116 5.134 6.116 init_scf_run 11 5.9 0.000 0.001 6.074 6.074 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.074 6.074 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.615 5.725 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.360 5.403 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.491 4.492 sum_up_and_integrate 119 10.3 0.001 0.001 4.475 4.481 integrate_v_rspace 119 11.3 0.002 0.003 4.464 4.471 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.202 4.363 calculate_rho_elec 119 8.7 0.011 0.016 4.201 4.362 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.289 4.289 cp_fm_redistribute_end 50 14.0 2.187 4.263 2.193 4.266 cp_fm_diag_elpa_base 50 14.0 2.068 4.165 2.071 4.173 calculate_first_density_matrix 1 7.0 0.000 0.000 3.811 3.815 jit_kernel_multiply 13 15.8 2.890 3.814 2.890 3.814 calculate_dm_sparse 119 9.5 0.000 0.000 3.265 3.424 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.315 3.316 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.940 3.129 apply_single 119 13.6 0.000 0.000 2.939 3.128 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.987 3.043 acc_transpose_blocks 54864 15.5 0.233 0.258 2.432 3.032 multiply_cannon_metrocomm1 54864 15.5 0.057 0.062 1.849 2.905 ot_diis_step 108 11.5 0.006 0.006 2.735 2.736 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.521 2.603 init_scf_loop 11 6.9 0.000 0.000 2.478 2.478 mp_sum_d 4135 12.0 1.723 2.423 1.723 2.423 density_rs2pw 119 9.7 0.004 0.004 2.197 2.335 wfi_extrapolate 11 7.9 0.001 0.001 2.195 2.195 grid_integrate_task_list 119 12.3 2.033 2.159 2.033 2.159 potential_pw2rs 119 12.3 0.004 0.004 1.826 1.845 pw_transfer 1439 11.6 0.052 0.057 1.668 1.743 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.696 1.729 make_m2s 4572 13.5 0.053 0.055 1.662 1.710 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.592 1.670 make_images 4572 14.5 0.133 0.138 1.580 1.628 mp_alltoall_d11v 2130 13.8 1.352 1.520 1.352 1.520 transfer_rs2pw 487 10.6 0.005 0.006 1.394 1.484 acc_transpose_blocks_sync 164592 16.5 1.213 1.436 1.213 1.436 grid_collocate_task_list 119 9.7 1.348 1.423 1.348 1.423 mp_waitany 12084 13.8 1.253 1.417 1.253 1.417 fft3d_ps 1201 14.6 0.370 0.475 1.307 1.374 transfer_pw2rs 487 13.2 0.006 0.006 1.342 1.356 fft_wrap_pw1pw2_140 487 13.2 0.140 0.155 1.235 1.312 acc_transpose_blocks_kernels 54864 16.5 0.251 0.385 0.940 1.294 arnoldi_extremal 119 11.4 0.001 0.001 1.066 1.202 arnoldi_normal_ev 119 12.4 0.101 0.400 1.064 1.200 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.961000, 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/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.829504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1061991. 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 0.108 0.185 41.430 41.473 qs_mol_dyn_low 1 2.0 0.003 0.003 39.500 40.440 qs_forces 11 3.9 0.002 0.002 39.394 39.396 qs_energies 11 4.9 0.002 0.006 37.703 37.708 scf_env_do_scf 11 5.9 0.000 0.001 32.257 32.258 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.761 29.761 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.464 22.819 qs_scf_new_mos 108 7.5 0.001 0.001 20.897 21.119 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.897 21.119 ot_scf_mini 108 9.5 0.002 0.003 19.979 20.136 multiply_cannon 2286 13.5 0.210 0.221 17.266 18.707 velocity_verlet 10 3.0 0.001 0.002 18.582 18.584 multiply_cannon_loop 2286 14.5 1.201 1.259 16.066 17.531 ot_mini 108 10.5 0.001 0.001 12.269 12.495 mp_waitall_1 200699 16.5 5.695 10.790 5.695 10.790 qs_ot_get_derivative 108 11.5 0.001 0.001 9.904 10.065 multiply_cannon_metrocomm3 27432 15.5 0.072 0.076 4.086 9.445 multiply_cannon_multrec 27432 15.5 1.838 4.296 6.428 9.266 rebuild_ks_matrix 119 8.3 0.000 0.000 6.880 7.019 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.024 6.880 7.018 dbcsr_mm_accdrv_process 47894 16.0 3.769 6.110 4.510 6.609 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.059 6.184 qs_ot_get_p 119 10.4 0.001 0.001 4.775 4.991 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.772 4.600 init_scf_run 11 5.9 0.000 0.001 4.214 4.215 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.214 4.215 mp_sum_l 7287 12.8 2.055 4.176 2.055 4.176 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.779 3.832 calculate_rho_elec 119 8.7 0.021 0.024 3.779 3.832 sum_up_and_integrate 119 10.3 0.001 0.001 3.797 3.803 integrate_v_rspace 119 11.3 0.002 0.003 3.783 3.789 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.986 3.686 apply_single 119 13.6 0.000 0.000 2.985 3.686 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.075 3.094 make_m2s 4572 13.5 0.052 0.053 2.707 3.051 make_images 4572 14.5 0.206 0.245 2.619 2.965 calculate_first_density_matrix 1 7.0 0.000 0.002 2.682 2.686 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.668 2.669 init_scf_loop 11 6.9 0.006 0.050 2.475 2.475 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.362 2.444 calculate_dm_sparse 119 9.5 0.000 0.001 2.335 2.412 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.332 2.332 ot_diis_step 108 11.5 0.011 0.011 2.316 2.317 cp_fm_redistribute_end 50 14.0 1.181 2.303 1.184 2.305 cp_fm_diag_elpa_base 50 14.0 1.089 2.208 1.117 2.245 multiply_cannon_sync_h2d 27432 15.5 1.670 2.157 1.670 2.157 density_rs2pw 119 9.7 0.004 0.004 2.067 2.130 acc_transpose_blocks 27432 15.5 0.116 0.121 1.625 2.006 pw_transfer 1439 11.6 0.065 0.069 1.920 1.960 grid_integrate_task_list 119 12.3 1.837 1.955 1.837 1.955 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.940 1.943 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.828 1.870 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.737 1.775 jit_kernel_multiply 9 16.4 0.681 1.698 0.681 1.698 make_images_data 4572 15.5 0.047 0.053 1.249 1.599 prepare_preconditioner 11 7.9 0.000 0.001 1.562 1.593 make_preconditioner 11 8.9 0.001 0.009 1.562 1.593 potential_pw2rs 119 12.3 0.006 0.006 1.531 1.543 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.528 1.537 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.462 1.524 fft3d_ps 1201 14.6 0.518 0.573 1.464 1.499 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.105 1.489 wfi_extrapolate 11 7.9 0.001 0.001 1.469 1.469 fft_wrap_pw1pw2_140 487 13.2 0.159 0.169 1.428 1.469 mp_alltoall_d11v 2130 13.8 1.240 1.446 1.240 1.446 grid_collocate_task_list 119 9.7 1.290 1.370 1.290 1.370 transfer_rs2pw 487 10.6 0.005 0.006 1.190 1.284 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.217 1.263 mp_sum_d 4135 12.0 0.577 1.057 0.577 1.057 mp_allgather_i34 2286 14.5 0.610 1.023 0.610 1.023 md_output 10 3.0 0.000 0.000 0.024 1.023 transfer_pw2rs 487 13.2 0.005 0.006 0.971 0.979 mp_max_l 33 2.8 0.942 0.962 0.942 0.962 write_restart 10 4.0 0.020 0.957 0.021 0.958 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.953 0.954 acc_transpose_blocks_sync 82296 16.5 0.823 0.951 0.823 0.951 acc_transpose_blocks_kernels 27432 16.5 0.189 0.278 0.660 0.912 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.893 0.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.473000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.863082 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 520.220672E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.088 36.307 36.310 qs_mol_dyn_low 1 2.0 0.003 0.003 32.969 32.980 qs_forces 11 3.9 0.002 0.003 32.648 32.650 qs_energies 11 4.9 0.008 0.029 31.099 31.103 scf_env_do_scf 11 5.9 0.001 0.002 25.537 25.537 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 23.181 23.181 dbcsr_multiply_generic 2286 12.5 0.095 0.096 17.200 17.288 qs_scf_new_mos 108 7.5 0.001 0.001 15.574 15.589 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.573 15.588 velocity_verlet 10 3.0 0.230 0.270 15.267 15.268 ot_scf_mini 108 9.5 0.002 0.003 14.815 14.829 multiply_cannon 2286 13.5 0.194 0.197 13.950 14.680 multiply_cannon_loop 2286 14.5 0.856 0.888 13.177 13.917 ot_mini 108 10.5 0.001 0.001 9.239 9.255 qs_ot_get_derivative 108 11.5 0.001 0.001 7.746 7.760 multiply_cannon_multrec 18288 15.5 1.873 2.843 7.110 7.462 dbcsr_mm_accdrv_process 38222 16.0 5.085 5.957 5.143 6.022 rebuild_ks_matrix 119 8.3 0.000 0.000 5.928 5.949 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.928 5.949 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.221 5.239 init_scf_run 11 5.9 0.000 0.001 4.270 4.270 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.270 4.270 mp_waitall_1 158411 16.6 2.737 3.862 2.737 3.862 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.027 3.626 sum_up_and_integrate 119 10.3 0.001 0.001 3.516 3.521 integrate_v_rspace 119 11.3 0.003 0.003 3.503 3.510 qs_ot_get_p 119 10.4 0.001 0.001 3.332 3.352 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.224 3.229 calculate_rho_elec 119 8.7 0.031 0.031 3.223 3.229 calculate_first_density_matrix 1 7.0 0.001 0.002 3.063 3.065 create_qs_kind_set 1 2.0 0.000 0.000 2.928 2.943 read_qs_kind 2 3.0 0.032 0.055 2.928 2.943 parser_read_line 2821 4.0 0.001 0.001 2.896 2.919 parser_read_line_low 5 5.0 0.091 2.896 2.895 2.918 broadcast_input_information 5 6.0 0.002 0.003 2.804 2.917 mp_bcast_i_src 20 7.0 2.791 2.908 2.791 2.908 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.563 2.553 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.999 2.363 apply_single 119 13.6 0.000 0.000 1.999 2.363 init_scf_loop 11 6.9 0.001 0.004 2.339 2.340 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.233 2.240 make_m2s 4572 13.5 0.043 0.044 1.816 1.963 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.934 1.935 grid_integrate_task_list 119 12.3 1.796 1.887 1.796 1.887 make_images 4572 14.5 0.192 0.205 1.731 1.878 density_rs2pw 119 9.7 0.004 0.004 1.788 1.870 calculate_dm_sparse 119 9.5 0.000 0.001 1.852 1.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.823 1.825 pw_transfer 1439 11.6 0.065 0.068 1.800 1.812 acc_transpose_blocks 18288 15.5 0.081 0.082 1.646 1.731 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.717 1.725 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.707 1.721 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.688 1.697 cp_fm_diag_elpa_base 50 14.0 1.664 1.679 1.686 1.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.649 1.653 prepare_preconditioner 11 7.9 0.000 0.000 1.593 1.596 make_preconditioner 11 8.9 0.000 0.001 1.593 1.595 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.455 1.539 ot_diis_step 108 11.5 0.011 0.011 1.467 1.467 mp_sum_l 7287 12.8 1.063 1.449 1.063 1.449 fft_wrap_pw1pw2_140 487 13.2 0.211 0.216 1.377 1.389 grid_collocate_task_list 119 9.7 1.234 1.323 1.234 1.323 potential_pw2rs 119 12.3 0.007 0.009 1.319 1.322 fft3d_ps 1201 14.6 0.526 0.547 1.277 1.290 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.193 wfi_extrapolate 11 7.9 0.001 0.001 1.153 1.153 multiply_cannon_sync_h2d 18288 15.5 1.050 1.147 1.050 1.147 transfer_rs2pw 487 10.6 0.005 0.005 0.996 1.080 qs_energies_init_hamiltonians 11 5.9 0.025 0.037 1.037 1.040 parallel_gemm_fm 81 9.0 0.000 0.000 1.032 1.035 parallel_gemm_fm_cosma 81 10.0 1.032 1.035 1.032 1.035 make_basis_sm 11 9.8 0.000 0.000 0.977 0.979 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.942 0.959 make_images_data 4572 15.5 0.047 0.051 0.788 0.957 hybrid_alltoall_any 4725 16.4 0.058 0.115 0.684 0.873 acc_transpose_blocks_kernels 18288 16.5 0.218 0.224 0.810 0.818 acc_transpose_blocks_sync 54864 16.5 0.736 0.816 0.736 0.816 transfer_pw2rs 487 13.2 0.004 0.004 0.802 0.805 mp_alltoall_d11v 2130 13.8 0.652 0.791 0.652 0.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.779 0.782 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.010 0.676 0.745 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=36.310000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.336085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 557.645824E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.049 39.963 39.965 qs_mol_dyn_low 1 2.0 0.003 0.003 36.648 36.656 qs_forces 11 3.9 0.003 0.009 36.591 36.592 qs_energies 11 4.9 0.002 0.007 34.896 34.901 scf_env_do_scf 11 5.9 0.000 0.001 29.062 29.063 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.729 25.729 dbcsr_multiply_generic 2286 12.5 0.104 0.141 19.947 20.085 velocity_verlet 10 3.0 0.002 0.003 18.165 18.166 qs_scf_new_mos 108 7.5 0.001 0.001 17.817 17.874 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.816 17.873 ot_scf_mini 108 9.5 0.002 0.003 16.790 16.847 multiply_cannon 2286 13.5 0.222 0.250 16.276 16.643 multiply_cannon_loop 2286 14.5 1.555 1.640 15.322 15.763 ot_mini 108 10.5 0.001 0.001 10.267 10.335 multiply_cannon_multrec 27432 15.5 2.457 3.156 9.090 9.359 qs_ot_get_derivative 108 11.5 0.001 0.001 8.417 8.474 dbcsr_mm_accdrv_process 47916 15.9 6.170 7.759 6.529 7.874 rebuild_ks_matrix 119 8.3 0.000 0.000 6.247 6.305 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.026 6.246 6.304 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.535 5.586 init_scf_run 11 5.9 0.000 0.001 4.461 4.462 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.461 4.461 qs_ot_get_p 119 10.4 0.001 0.001 3.683 3.757 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.120 3.524 sum_up_and_integrate 119 10.3 0.001 0.002 3.424 3.431 integrate_v_rspace 119 11.3 0.003 0.003 3.412 3.419 init_scf_loop 11 6.9 0.001 0.003 3.315 3.315 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.268 3.311 calculate_rho_elec 119 8.7 0.040 0.047 3.268 3.311 calculate_first_density_matrix 1 7.0 0.000 0.002 3.088 3.091 create_qs_kind_set 1 2.0 0.000 0.002 2.889 2.927 read_qs_kind 2 3.0 0.027 0.116 2.889 2.927 parser_read_line 2821 4.0 0.001 0.001 2.862 2.919 parser_read_line_low 5 5.0 0.119 2.838 2.861 2.918 broadcast_input_information 5 6.0 0.002 0.002 2.743 2.918 mp_bcast_i_src 20 7.0 2.729 2.887 2.729 2.887 acc_transpose_blocks 27432 15.5 0.121 0.126 2.460 2.579 prepare_preconditioner 11 7.9 0.000 0.000 2.474 2.482 make_preconditioner 11 8.9 0.000 0.002 2.474 2.481 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.465 2.467 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.091 2.412 make_m2s 4572 13.5 0.054 0.071 2.268 2.397 qs_ot_get_derivative_diag 49 12.0 0.002 0.010 2.339 2.368 mp_waitall_1 137007 16.6 1.743 2.322 1.743 2.322 qs_ot_p2m_diag 50 11.0 0.035 0.172 2.301 2.314 make_images 4572 14.5 0.274 0.337 2.160 2.290 calculate_dm_sparse 119 9.5 0.000 0.001 2.215 2.271 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.102 2.231 apply_single 119 13.6 0.000 0.000 2.101 2.231 pw_transfer 1439 11.6 0.065 0.069 1.885 1.920 grid_integrate_task_list 119 12.3 1.823 1.906 1.823 1.906 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.877 1.897 density_rs2pw 119 9.7 0.004 0.004 1.733 1.838 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.793 1.830 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.752 1.830 ot_diis_step 108 11.5 0.012 0.013 1.809 1.809 acc_transpose_blocks_sync 82296 16.5 1.468 1.586 1.468 1.586 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.491 1.529 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.502 1.513 cp_fm_diag_elpa_base 50 14.0 1.469 1.488 1.500 1.511 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.762 1.390 grid_collocate_task_list 119 9.7 1.251 1.339 1.251 1.339 mp_sum_l 7287 12.8 1.044 1.338 1.044 1.338 fft3d_ps 1201 14.6 0.554 0.603 1.313 1.338 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.316 1.326 wfi_extrapolate 11 7.9 0.001 0.001 1.319 1.319 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.281 1.299 mp_alltoall_i22 627 13.8 0.904 1.260 0.904 1.260 potential_pw2rs 119 12.3 0.009 0.009 1.235 1.238 cp_fm_upper_to_full 72 14.2 0.805 1.144 0.805 1.144 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.104 1.105 dbcsr_complete_redistribute 329 12.2 0.119 0.143 0.737 1.003 make_images_data 4572 15.5 0.047 0.051 0.850 0.993 transfer_rs2pw 487 10.6 0.004 0.005 0.886 0.987 jit_kernel_multiply 5 16.2 0.293 0.949 0.293 0.949 copy_dbcsr_to_fm 153 11.3 0.052 0.403 0.903 0.936 hybrid_alltoall_any 4725 16.4 0.066 0.157 0.702 0.883 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.799 0.872 mp_alltoall_d11v 2130 13.8 0.702 0.868 0.702 0.868 acc_transpose_blocks_kernels 27432 16.5 0.273 0.279 0.842 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.802 0.808 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.546 0.804 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.965000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.545455, yerr=2.903404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 628.011008E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.042 28.974 28.982 qs_mol_dyn_low 1 2.0 0.003 0.003 28.762 28.770 qs_forces 11 3.9 0.002 0.002 28.383 28.384 qs_energies 11 4.9 0.001 0.002 26.698 26.700 scf_env_do_scf 11 5.9 0.000 0.001 21.676 21.676 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.237 19.238 velocity_verlet 10 3.0 0.260 0.330 14.764 14.766 dbcsr_multiply_generic 2286 12.5 0.092 0.097 13.147 13.272 qs_scf_new_mos 108 7.5 0.001 0.001 11.761 11.783 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.760 11.782 ot_scf_mini 108 9.5 0.002 0.002 11.059 11.081 multiply_cannon 2286 13.5 0.222 0.228 10.642 10.988 multiply_cannon_loop 2286 14.5 0.644 0.675 9.766 10.002 ot_mini 108 10.5 0.001 0.001 6.457 6.483 multiply_cannon_multrec 9144 15.5 1.766 1.982 6.127 6.350 rebuild_ks_matrix 119 8.3 0.000 0.000 5.649 5.675 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.649 5.675 qs_ot_get_derivative 108 11.5 0.001 0.001 5.178 5.200 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.025 5.048 dbcsr_mm_accdrv_process 12550 15.8 3.512 4.270 4.250 4.324 init_scf_run 11 5.9 0.000 0.001 3.507 3.507 scf_env_initial_rho_setup 11 6.9 0.047 0.058 3.507 3.507 sum_up_and_integrate 119 10.3 0.001 0.001 3.360 3.364 integrate_v_rspace 119 11.3 0.003 0.003 3.350 3.354 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.271 3.278 calculate_rho_elec 119 8.7 0.060 0.061 3.270 3.277 qs_ot_get_p 119 10.4 0.001 0.001 2.746 2.780 init_scf_loop 11 6.9 0.000 0.000 2.419 2.420 calculate_first_density_matrix 1 7.0 0.000 0.000 2.347 2.394 pw_transfer 1439 11.6 0.065 0.068 1.934 1.945 grid_integrate_task_list 119 12.3 1.868 1.939 1.868 1.939 calculate_dm_sparse 119 9.5 0.000 0.000 1.844 1.860 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.841 1.854 mp_waitall_1 115863 16.7 1.383 1.849 1.383 1.849 make_m2s 4572 13.5 0.033 0.035 1.735 1.849 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.792 1.795 make_images 4572 14.5 0.269 0.301 1.647 1.759 density_rs2pw 119 9.7 0.003 0.004 1.649 1.747 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.683 1.700 prepare_preconditioner 11 7.9 0.000 0.000 1.692 1.697 make_preconditioner 11 8.9 0.000 0.000 1.692 1.697 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.584 1.610 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.551 1.552 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.548 1.549 fft_wrap_pw1pw2_140 487 13.2 0.323 0.331 1.530 1.543 acc_transpose_blocks 9144 15.5 0.042 0.043 1.437 1.493 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.379 1.385 grid_collocate_task_list 119 9.7 1.294 1.378 1.294 1.378 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.324 1.336 qs_energies_init_hamiltonians 11 5.9 0.030 0.037 1.282 1.282 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.269 1.277 cp_fm_diag_elpa_base 50 14.0 1.242 1.258 1.268 1.276 ot_diis_step 108 11.5 0.013 0.013 1.267 1.267 fft3d_ps 1201 14.6 0.560 0.571 1.254 1.263 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.238 1.242 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.213 1.238 apply_single 119 13.6 0.000 0.000 1.213 1.238 potential_pw2rs 119 12.3 0.010 0.011 1.177 1.180 wfi_extrapolate 11 7.9 0.001 0.001 1.063 1.063 jit_kernel_multiply 6 15.6 0.698 1.026 0.698 1.026 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.922 hybrid_alltoall_any 4725 16.4 0.065 0.174 0.755 0.920 make_images_data 4572 15.5 0.041 0.045 0.728 0.856 transfer_rs2pw 487 10.6 0.004 0.004 0.748 0.842 cp_fm_cholesky_invert 11 10.9 0.837 0.840 0.837 0.840 mp_alltoall_d11v 2130 13.8 0.782 0.834 0.782 0.834 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.809 0.816 acc_transpose_blocks_sync 27432 16.5 0.720 0.770 0.720 0.770 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.745 0.748 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.693 0.743 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.414 0.739 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.659 0.664 transfer_pw2rs 487 13.2 0.003 0.004 0.622 0.624 mp_alltoall_z22v 1201 16.6 0.568 0.601 0.568 0.601 mp_allgather_i34 2286 14.5 0.192 0.588 0.192 0.588 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.982000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=594.272727, yerr=6.981676 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 759.386112E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 43.239 43.240 qs_mol_dyn_low 1 2.0 0.003 0.003 42.903 42.910 qs_forces 11 3.9 0.002 0.002 42.840 42.844 qs_energies 11 4.9 0.001 0.002 40.870 40.876 scf_env_do_scf 11 5.9 0.001 0.001 34.286 34.286 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.514 26.515 velocity_verlet 10 3.0 0.002 0.002 23.820 23.825 dbcsr_multiply_generic 2286 12.5 0.100 0.102 19.224 19.480 qs_scf_new_mos 108 7.5 0.001 0.001 17.237 17.333 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.236 17.332 multiply_cannon 2286 13.5 0.298 0.303 15.268 16.276 ot_scf_mini 108 9.5 0.002 0.002 16.068 16.168 multiply_cannon_loop 2286 14.5 0.879 0.895 14.018 15.034 ot_mini 108 10.5 0.001 0.001 9.754 9.872 multiply_cannon_multrec 9144 15.5 3.416 4.753 8.933 9.247 qs_ot_get_derivative 108 11.5 0.001 0.001 7.689 7.790 init_scf_loop 11 6.9 0.000 0.000 7.745 7.748 rebuild_ks_matrix 119 8.3 0.000 0.000 7.018 7.167 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.017 7.167 dbcsr_mm_accdrv_process 12550 15.8 4.467 5.905 5.378 6.910 prepare_preconditioner 11 7.9 0.000 0.000 6.805 6.819 make_preconditioner 11 8.9 0.000 0.000 6.805 6.818 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.332 6.697 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.327 6.463 cp_fm_upper_to_full 72 14.2 3.186 4.605 3.186 4.605 init_scf_run 11 5.9 0.000 0.001 4.491 4.491 scf_env_initial_rho_setup 11 6.9 0.002 0.002 4.491 4.491 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.967 3.973 calculate_rho_elec 119 8.7 0.118 0.121 3.967 3.972 sum_up_and_integrate 119 10.3 0.001 0.001 3.717 3.723 integrate_v_rspace 119 11.3 0.004 0.004 3.707 3.713 qs_ot_get_p 119 10.4 0.001 0.001 3.365 3.507 mp_waitall_1 94719 16.7 2.380 3.222 2.380 3.222 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.816 3.220 calculate_first_density_matrix 1 7.0 0.000 0.000 3.041 3.043 dbcsr_complete_redistribute 329 12.2 0.287 0.290 2.003 2.878 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.701 2.561 pw_transfer 1439 11.6 0.068 0.069 2.547 2.551 make_m2s 4572 13.5 0.037 0.038 2.406 2.550 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.215 2.529 apply_single 119 13.6 0.000 0.000 2.215 2.529 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.449 2.453 make_images 4572 14.5 0.352 0.385 2.285 2.431 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.467 2.320 mp_alltoall_i22 627 13.8 1.445 2.297 1.445 2.297 calculate_dm_sparse 119 9.5 0.000 0.000 2.268 2.284 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.253 2.188 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.061 2.113 grid_integrate_task_list 119 12.3 2.079 2.097 2.079 2.097 fft_wrap_pw1pw2_140 487 13.2 0.575 0.577 2.077 2.082 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.077 2.078 ot_diis_step 108 11.5 0.014 0.014 2.037 2.037 density_rs2pw 119 9.7 0.003 0.004 1.999 2.017 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.982 1.985 acc_transpose_blocks 9144 15.5 0.044 0.045 1.845 1.875 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.827 1.874 mp_sum_l 7287 12.8 1.005 1.800 1.005 1.800 qs_energies_init_hamiltonians 11 5.9 0.009 0.017 1.781 1.792 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.620 1.621 grid_collocate_task_list 119 9.7 1.521 1.551 1.521 1.551 fft3d_ps 1201 14.6 0.594 0.606 1.546 1.549 cp_fm_cholesky_invert 11 10.9 1.397 1.400 1.397 1.400 wfi_extrapolate 11 7.9 0.001 0.001 1.384 1.384 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.125 1.350 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.345 1.345 cp_fm_diag_elpa_base 50 14.0 1.198 1.252 1.343 1.343 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.315 1.334 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.264 1.270 make_images_data 4572 15.5 0.046 0.049 1.068 1.250 potential_pw2rs 119 12.3 0.014 0.014 1.231 1.233 mp_alltoall_d11v 2130 13.8 1.138 1.164 1.138 1.164 acc_transpose_blocks_sync 27432 16.5 1.121 1.156 1.121 1.156 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.101 1.115 make_basis_sm 11 9.8 0.000 0.000 1.024 1.025 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.988 1.024 jit_kernel_multiply 5 15.3 0.882 0.972 0.882 0.972 qs_create_task_list 11 7.9 0.012 0.013 0.945 0.958 generate_qs_task_list 11 8.9 0.367 0.387 0.933 0.947 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.901 0.915 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.240000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=707.090909, yerr=14.469118 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.218752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 2449225. 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 0.010 0.030 83.541 83.543 qs_mol_dyn_low 1 2.0 0.003 0.003 82.829 82.842 qs_forces 11 3.9 0.003 0.004 82.761 82.766 qs_energies 11 4.9 0.001 0.001 79.902 79.919 scf_env_do_scf 11 5.9 0.000 0.001 70.424 70.427 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.987 64.988 dbcsr_multiply_generic 2055 12.4 0.105 0.108 51.651 52.066 qs_scf_new_mos 99 7.5 0.000 0.001 48.047 48.211 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.047 48.210 ot_scf_mini 99 9.5 0.002 0.002 45.644 45.780 multiply_cannon 2055 13.4 0.184 0.190 43.073 44.072 velocity_verlet 10 3.0 0.001 0.003 43.694 43.695 multiply_cannon_loop 2055 14.4 1.794 1.832 42.082 43.174 ot_mini 99 10.5 0.001 0.001 27.299 27.416 qs_ot_get_derivative 99 11.5 0.001 0.001 20.482 20.587 multiply_cannon_multrec 49320 15.4 11.362 12.174 17.709 18.457 rebuild_ks_matrix 110 8.3 0.000 0.000 14.436 14.626 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.436 14.625 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.662 12.824 mp_waitall_1 220248 16.4 10.905 12.061 10.905 12.061 multiply_cannon_sync_h2d 49320 15.4 9.557 10.256 9.557 10.256 qs_ot_get_p 110 10.4 0.001 0.001 9.850 9.987 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.913 8.460 multiply_cannon_metrocomm3 49320 15.4 0.083 0.087 6.639 8.427 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.229 7.794 apply_single 110 13.6 0.000 0.000 7.229 7.793 init_scf_run 11 5.9 0.000 0.001 7.372 7.372 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.372 7.372 sum_up_and_integrate 110 10.3 0.001 0.003 6.976 6.990 integrate_v_rspace 110 11.3 0.003 0.003 6.951 6.972 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.601 6.622 ot_diis_step 99 11.5 0.006 0.006 6.592 6.592 dbcsr_mm_accdrv_process 87628 16.1 3.038 3.125 6.217 6.480 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.282 6.438 calculate_rho_elec 110 8.6 0.021 0.025 6.281 6.438 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.804 5.805 init_scf_loop 11 6.9 0.000 0.000 5.408 5.408 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.256 5.326 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.226 5.247 cp_fm_diag_elpa_base 48 14.0 5.212 5.234 5.224 5.245 mp_sum_l 6594 12.7 4.241 5.035 4.241 5.035 wfi_extrapolate 11 7.9 0.001 0.001 4.032 4.032 make_m2s 4110 13.4 0.060 0.065 3.880 3.992 calculate_dm_sparse 110 9.5 0.001 0.001 3.812 3.920 make_images 4110 14.4 0.176 0.189 3.785 3.900 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.447 3.813 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.625 3.629 density_rs2pw 110 9.6 0.004 0.005 3.327 3.562 grid_integrate_task_list 110 12.3 3.266 3.416 3.266 3.416 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.215 3.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.248 3.303 prepare_preconditioner 11 7.9 0.000 0.000 3.245 3.266 make_preconditioner 11 8.9 0.000 0.000 3.245 3.266 calculate_first_density_matrix 1 7.0 0.000 0.000 3.231 3.240 pw_transfer 1331 11.6 0.055 0.068 3.051 3.135 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.025 3.068 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.962 3.049 jit_kernel_multiply 13 15.9 2.899 2.949 2.899 2.949 acc_transpose_blocks 49320 15.4 0.217 0.224 2.613 2.683 fft_wrap_pw1pw2_140 451 13.1 0.389 0.434 2.531 2.627 potential_pw2rs 110 12.3 0.005 0.006 2.577 2.595 mp_alltoall_d11v 2046 13.8 2.051 2.595 2.051 2.595 fft3d_ps 1111 14.6 0.793 0.883 2.258 2.322 grid_collocate_task_list 110 9.6 2.155 2.284 2.155 2.284 transfer_rs2pw 451 10.6 0.005 0.006 1.878 2.098 mp_waitany 14300 13.8 1.813 2.097 1.813 2.097 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.903 1.928 mp_sum_d 3889 11.9 1.369 1.877 1.369 1.877 make_images_data 4110 15.4 0.043 0.047 1.737 1.874 cp_fm_cholesky_invert 11 10.9 1.808 1.812 1.808 1.812 parallel_gemm_fm 81 9.0 0.000 0.000 1.802 1.807 parallel_gemm_fm_cosma 81 10.0 1.802 1.807 1.802 1.807 hybrid_alltoall_any 4261 16.3 0.085 0.486 1.495 1.780 transfer_pw2rs 451 13.1 0.006 0.007 1.754 1.768 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.697 1.728 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.543000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.363636, yerr=2.962576 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 592.470016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1402750. 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 0.024 0.031 69.330 69.330 qs_mol_dyn_low 1 2.0 0.003 0.003 68.567 68.577 qs_forces 11 3.9 0.003 0.004 68.501 68.502 qs_energies 11 4.9 0.001 0.002 65.094 65.098 scf_env_do_scf 11 5.9 0.003 0.013 56.264 56.267 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.846 48.847 dbcsr_multiply_generic 2055 12.4 0.113 0.117 38.239 38.401 velocity_verlet 10 3.0 0.001 0.002 35.573 35.574 qs_scf_new_mos 99 7.5 0.001 0.001 33.189 33.335 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.189 33.334 multiply_cannon 2055 13.4 0.224 0.245 31.754 32.715 ot_scf_mini 99 9.5 0.003 0.003 31.525 31.661 multiply_cannon_loop 2055 14.4 1.170 1.197 30.648 31.640 ot_mini 99 10.5 0.001 0.001 18.595 18.752 multiply_cannon_multrec 24660 15.4 6.996 8.605 14.489 16.041 rebuild_ks_matrix 110 8.3 0.000 0.000 13.403 13.523 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.402 13.522 qs_ot_get_derivative 99 11.5 0.001 0.001 12.842 12.981 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.783 11.891 mp_waitall_1 176588 16.5 7.571 10.013 7.571 10.013 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.241 8.119 dbcsr_mm_accdrv_process 52282 16.1 5.894 7.034 7.323 7.631 init_scf_loop 11 6.9 0.000 0.000 7.381 7.384 multiply_cannon_sync_h2d 24660 15.4 6.373 7.355 6.373 7.355 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.430 7.116 apply_single 110 13.6 0.000 0.001 6.430 7.116 qs_ot_get_p 110 10.4 0.001 0.001 6.320 6.492 sum_up_and_integrate 110 10.3 0.001 0.002 6.285 6.299 integrate_v_rspace 110 11.3 0.003 0.003 6.258 6.270 init_scf_run 11 5.9 0.000 0.001 6.249 6.249 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.248 6.249 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.799 5.810 calculate_rho_elec 110 8.6 0.039 0.047 5.799 5.810 ot_diis_step 99 11.5 0.010 0.011 5.705 5.705 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.844 5.574 prepare_preconditioner 11 7.9 0.000 0.000 5.374 5.400 make_preconditioner 11 8.9 0.000 0.000 5.374 5.400 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.962 5.122 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.459 4.479 make_m2s 4110 13.4 0.057 0.060 4.164 4.468 make_images 4110 14.4 0.409 0.465 4.054 4.354 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.996 3.996 pw_transfer 1331 11.6 0.066 0.072 3.476 3.608 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.369 3.503 wfi_extrapolate 11 7.9 0.001 0.001 3.470 3.470 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.443 3.453 cp_fm_diag_elpa_base 48 14.0 3.397 3.410 3.440 3.450 grid_integrate_task_list 110 12.3 3.170 3.325 3.170 3.325 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.252 3.323 calculate_dm_sparse 110 9.5 0.001 0.001 3.191 3.224 density_rs2pw 110 9.6 0.004 0.005 3.061 3.218 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.212 3.213 fft_wrap_pw1pw2_140 451 13.1 0.460 0.475 2.908 3.047 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.879 2.915 calculate_first_density_matrix 1 7.0 0.000 0.002 2.686 2.687 fft3d_ps 1111 14.6 1.110 1.332 2.464 2.611 make_images_data 4110 15.4 0.048 0.052 2.280 2.606 hybrid_alltoall_any 4261 16.3 0.107 0.457 1.972 2.531 cp_fm_cholesky_invert 11 10.9 2.488 2.494 2.488 2.494 mp_sum_l 6594 12.7 1.694 2.328 1.694 2.328 grid_collocate_task_list 110 9.6 2.168 2.316 2.168 2.316 potential_pw2rs 110 12.3 0.008 0.009 2.173 2.179 acc_transpose_blocks 24660 15.4 0.118 0.122 2.020 2.161 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.953 1.974 multiply_cannon_metrocomm4 22605 15.4 0.078 0.083 0.777 1.917 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.850 1.851 mp_alltoall_d11v 2046 13.8 1.680 1.836 1.680 1.836 jit_kernel_multiply 8 16.4 1.063 1.822 1.063 1.822 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.775 1.785 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.761 1.771 mp_irecv_dv 57340 16.2 0.649 1.696 0.649 1.696 transfer_rs2pw 451 10.6 0.006 0.007 1.395 1.626 build_core_hamiltonian_matrix_ 11 4.9 0.012 0.096 1.397 1.564 mp_allgather_i34 2055 14.4 0.414 1.439 0.414 1.439 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.330000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.454545, yerr=6.457746 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 670.494720E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.042 60.614 60.616 qs_mol_dyn_low 1 2.0 0.003 0.003 59.581 60.287 qs_forces 11 3.9 0.003 0.003 59.120 59.126 qs_energies 11 4.9 0.002 0.006 55.959 55.968 scf_env_do_scf 11 5.9 0.002 0.005 48.007 48.008 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.725 39.726 velocity_verlet 10 3.0 0.002 0.002 32.472 32.485 dbcsr_multiply_generic 2055 12.4 0.105 0.108 28.982 29.272 qs_scf_new_mos 99 7.5 0.001 0.001 25.248 25.348 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.247 25.348 multiply_cannon 2055 13.4 0.214 0.225 22.897 24.127 ot_scf_mini 99 9.5 0.003 0.003 23.999 24.115 multiply_cannon_loop 2055 14.4 0.819 0.851 21.698 22.889 ot_mini 99 10.5 0.001 0.001 13.935 14.051 rebuild_ks_matrix 110 8.3 0.000 0.000 12.045 12.199 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.045 12.198 multiply_cannon_multrec 16440 15.4 3.543 4.935 9.992 11.324 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.604 10.741 mp_waitall_1 139946 16.5 7.017 10.443 7.017 10.443 qs_ot_get_derivative 99 11.5 0.001 0.001 9.430 9.548 init_scf_loop 11 6.9 0.001 0.004 8.248 8.249 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.545 7.711 prepare_preconditioner 11 7.9 0.000 0.000 6.518 6.538 make_preconditioner 11 8.9 0.000 0.001 6.518 6.538 dbcsr_mm_accdrv_process 34862 16.1 5.448 5.964 6.293 6.397 sum_up_and_integrate 110 10.3 0.001 0.002 6.204 6.217 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.873 6.216 integrate_v_rspace 110 11.3 0.003 0.003 6.178 6.191 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.648 5.657 calculate_rho_elec 110 8.6 0.058 0.059 5.647 5.657 init_scf_run 11 5.9 0.000 0.001 5.539 5.539 scf_env_initial_rho_setup 11 6.9 0.001 0.003 5.539 5.539 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.968 5.487 apply_single 110 13.6 0.000 0.000 4.968 5.486 qs_ot_get_p 110 10.4 0.001 0.001 5.227 5.367 make_m2s 4110 13.4 0.049 0.051 4.095 4.500 ot_diis_step 99 11.5 0.011 0.011 4.476 4.476 make_images 4110 14.4 0.398 0.518 3.979 4.385 multiply_cannon_sync_h2d 16440 15.4 3.189 3.828 3.189 3.828 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.205 3.802 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.639 3.642 pw_transfer 1331 11.6 0.065 0.072 3.504 3.512 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.397 3.409 grid_integrate_task_list 110 12.3 3.183 3.380 3.183 3.380 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.272 3.272 density_rs2pw 110 9.6 0.004 0.004 2.900 3.150 fft_wrap_pw1pw2_140 451 13.1 0.579 0.587 2.955 2.968 wfi_extrapolate 11 7.9 0.001 0.001 2.942 2.942 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.849 2.851 make_images_data 4110 15.4 0.045 0.049 2.310 2.810 hybrid_alltoall_any 4261 16.3 0.109 0.381 2.060 2.781 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.750 2.761 cp_fm_diag_elpa_base 48 14.0 2.686 2.715 2.749 2.759 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.504 2.556 calculate_dm_sparse 110 9.5 0.001 0.001 2.520 2.550 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.908 2.549 cp_fm_cholesky_invert 11 10.9 2.536 2.542 2.536 2.542 calculate_first_density_matrix 1 7.0 0.001 0.004 2.507 2.509 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.397 2.455 mp_irecv_dv 48980 15.7 0.833 2.416 0.833 2.416 grid_collocate_task_list 110 9.6 2.216 2.407 2.216 2.407 fft3d_ps 1111 14.6 1.091 1.102 2.339 2.350 mp_alltoall_d11v 2046 13.8 1.753 2.285 1.753 2.285 potential_pw2rs 110 12.3 0.011 0.012 2.054 2.057 mp_sum_l 6594 12.7 1.375 2.032 1.375 2.032 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.974 1.980 dbcsr_complete_redistribute 325 12.2 0.333 0.359 1.412 1.846 acc_transpose_blocks 16440 15.4 0.079 0.081 1.665 1.746 cp_fm_upper_to_full 70 14.2 1.358 1.714 1.358 1.714 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.653 mp_allgather_i34 2055 14.4 0.498 1.544 0.498 1.544 cp_fm_cholesky_decompose 22 10.9 1.502 1.518 1.502 1.518 transfer_rs2pw 451 10.6 0.005 0.005 1.251 1.518 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.375 1.469 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.456 1.468 rs_gather_matrices 110 12.3 0.139 0.152 0.890 1.427 jit_kernel_multiply 6 16.8 0.438 1.405 0.438 1.405 mp_waitany 17072 13.8 1.133 1.376 1.133 1.376 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.949 1.376 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.265 1.275 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.616000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=633.909091, yerr=9.967716 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 739.819520E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 65.596 65.598 qs_mol_dyn_low 1 2.0 0.003 0.003 65.380 65.390 qs_forces 11 3.9 0.003 0.004 65.277 65.283 qs_energies 11 4.9 0.002 0.002 61.908 61.916 scf_env_do_scf 11 5.9 0.000 0.001 52.886 52.888 scf_env_do_scf_inner_loop 99 6.5 0.006 0.011 41.404 41.405 velocity_verlet 10 3.0 0.027 0.042 36.798 36.800 dbcsr_multiply_generic 2055 12.4 0.112 0.118 30.686 30.882 qs_scf_new_mos 99 7.5 0.001 0.001 27.033 27.142 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.033 27.141 ot_scf_mini 99 9.5 0.002 0.003 25.349 25.443 multiply_cannon 2055 13.4 0.239 0.255 23.720 24.570 multiply_cannon_loop 2055 14.4 1.392 1.475 22.411 23.024 ot_mini 99 10.5 0.001 0.001 14.650 14.764 multiply_cannon_multrec 24660 15.4 4.103 6.811 13.411 14.374 rebuild_ks_matrix 110 8.3 0.000 0.000 11.831 11.946 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.830 11.946 init_scf_loop 11 6.9 0.000 0.000 11.442 11.443 qs_ot_get_derivative 99 11.5 0.001 0.001 10.478 10.571 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.451 10.550 dbcsr_mm_accdrv_process 52304 16.0 7.828 9.426 9.151 10.066 prepare_preconditioner 11 7.9 0.000 0.000 9.708 9.723 make_preconditioner 11 8.9 0.000 0.000 9.708 9.723 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.896 9.366 init_scf_run 11 5.9 0.000 0.001 6.295 6.295 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.294 6.295 sum_up_and_integrate 110 10.3 0.001 0.002 6.155 6.171 integrate_v_rspace 110 11.3 0.003 0.004 6.129 6.144 mp_waitall_1 121746 16.5 4.091 6.025 4.091 6.025 qs_ot_get_p 110 10.4 0.001 0.001 5.633 5.776 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.714 5.722 calculate_rho_elec 110 8.6 0.078 0.081 5.714 5.721 make_m2s 4110 13.4 0.059 0.061 5.374 5.628 make_images 4110 14.4 0.579 0.702 5.233 5.480 cp_fm_upper_to_full 70 14.2 3.318 4.830 3.318 4.830 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.059 4.153 apply_single 110 13.6 0.000 0.000 4.059 4.153 ot_diis_step 99 11.5 0.011 0.011 4.133 4.133 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.826 3.845 dbcsr_complete_redistribute 325 12.2 0.426 0.476 2.691 3.841 pw_transfer 1331 11.6 0.065 0.073 3.585 3.623 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.479 3.520 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.466 3.508 grid_integrate_task_list 110 12.3 3.279 3.410 3.279 3.410 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.322 3.376 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.174 3.310 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.265 3.265 calculate_first_density_matrix 1 7.0 0.000 0.000 3.249 3.252 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.379 3.229 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.157 3.159 fft_wrap_pw1pw2_140 451 13.1 0.611 0.632 3.008 3.054 calculate_dm_sparse 110 9.5 0.001 0.001 2.986 3.023 density_rs2pw 110 9.6 0.004 0.004 2.852 3.011 make_images_data 4110 15.4 0.048 0.052 2.668 2.976 wfi_extrapolate 11 7.9 0.001 0.001 2.952 2.952 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.803 2.926 hybrid_alltoall_any 4261 16.3 0.123 0.460 2.321 2.887 mp_alltoall_i22 605 13.7 1.650 2.840 1.650 2.840 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.784 2.818 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.745 2.755 cp_fm_diag_elpa_base 48 14.0 2.600 2.660 2.743 2.754 cp_fm_cholesky_invert 11 10.9 2.579 2.587 2.579 2.587 acc_transpose_blocks 24660 15.4 0.115 0.118 2.385 2.540 multiply_cannon_sync_h2d 24660 15.4 2.373 2.516 2.373 2.516 grid_collocate_task_list 110 9.6 2.263 2.435 2.263 2.435 fft3d_ps 1111 14.6 1.085 1.115 2.359 2.378 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.237 2.243 potential_pw2rs 110 12.3 0.012 0.013 1.977 1.984 mp_alltoall_d11v 2046 13.8 1.752 1.893 1.752 1.893 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.784 1.824 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.709 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.620 1.636 cp_fm_cholesky_decompose 22 10.9 1.584 1.632 1.584 1.632 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.545 1.558 acc_transpose_blocks_sync 73980 16.4 1.359 1.510 1.359 1.510 mp_sum_l 6594 12.7 0.906 1.509 0.906 1.509 jit_kernel_multiply 6 15.8 0.977 1.433 0.977 1.433 multiply_cannon_metrocomm4 20550 15.4 0.063 0.065 0.849 1.406 transfer_rs2pw 451 10.6 0.005 0.006 1.148 1.336 mp_irecv_dv 62702 16.1 0.743 1.323 0.743 1.323 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.598000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=700.000000, yerr=9.648363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 853.594112E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 55.248 55.249 qs_mol_dyn_low 1 2.0 0.003 0.003 54.998 55.007 qs_forces 11 3.9 0.003 0.004 54.655 54.657 qs_energies 11 4.9 0.002 0.003 51.038 51.043 scf_env_do_scf 11 5.9 0.000 0.001 42.329 42.329 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.735 34.736 velocity_verlet 10 3.0 0.019 0.020 30.973 30.992 dbcsr_multiply_generic 2055 12.4 0.104 0.107 23.633 23.778 qs_scf_new_mos 99 7.5 0.001 0.001 20.441 20.491 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.440 20.491 multiply_cannon 2055 13.4 0.239 0.254 18.149 19.571 ot_scf_mini 99 9.5 0.002 0.002 19.199 19.220 multiply_cannon_loop 2055 14.4 0.606 0.630 16.885 17.234 rebuild_ks_matrix 110 8.3 0.000 0.000 11.499 11.518 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.499 11.517 ot_mini 99 10.5 0.001 0.001 10.770 10.783 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.233 10.249 multiply_cannon_multrec 8220 15.4 3.324 4.615 8.195 9.077 init_scf_loop 11 6.9 0.000 0.000 7.549 7.549 mp_waitall_1 103326 16.6 5.680 7.269 5.680 7.269 qs_ot_get_derivative 99 11.5 0.001 0.001 7.085 7.104 sum_up_and_integrate 110 10.3 0.001 0.002 6.117 6.141 integrate_v_rspace 110 11.3 0.003 0.003 6.090 6.114 prepare_preconditioner 11 7.9 0.000 0.000 5.884 5.888 make_preconditioner 11 8.9 0.000 0.000 5.884 5.888 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.844 5.859 calculate_rho_elec 110 8.6 0.114 0.114 5.843 5.859 dbcsr_mm_accdrv_process 17442 15.9 3.235 4.321 4.733 5.797 init_scf_run 11 5.9 0.000 0.001 5.595 5.595 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.595 5.595 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.459 5.534 qs_ot_get_p 110 10.4 0.001 0.001 4.494 4.512 make_m2s 4110 13.4 0.038 0.039 4.154 4.449 make_images 4110 14.4 0.649 0.715 4.024 4.319 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 2.979 4.319 pw_transfer 1331 11.6 0.066 0.072 3.766 3.784 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.731 3.770 apply_single 110 13.6 0.000 0.000 3.730 3.769 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.658 3.677 ot_diis_step 99 11.5 0.012 0.012 3.661 3.661 grid_integrate_task_list 110 12.3 3.381 3.515 3.381 3.515 fft_wrap_pw1pw2_140 451 13.1 0.777 0.791 3.185 3.211 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.180 3.184 density_rs2pw 110 9.6 0.004 0.004 2.841 2.971 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.935 2.936 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.846 2.846 calculate_first_density_matrix 1 7.0 0.000 0.000 2.820 2.821 cp_fm_cholesky_invert 11 10.9 2.799 2.802 2.799 2.802 hybrid_alltoall_any 4261 16.3 0.201 0.854 2.252 2.779 wfi_extrapolate 11 7.9 0.001 0.001 2.681 2.681 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.660 2.660 make_images_data 4110 15.4 0.040 0.046 2.227 2.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.557 2.565 calculate_dm_sparse 110 9.5 0.001 0.001 2.481 2.515 grid_collocate_task_list 110 9.6 2.363 2.478 2.363 2.478 multiply_cannon_sync_h2d 8220 15.4 2.376 2.474 2.376 2.474 fft3d_ps 1111 14.6 1.133 1.170 2.324 2.351 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.308 2.315 cp_fm_diag_elpa_base 48 14.0 2.253 2.275 2.306 2.314 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.998 2.026 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.782 1.996 potential_pw2rs 110 12.3 0.015 0.015 1.932 1.943 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.876 1.889 mp_alltoall_d11v 2046 13.8 1.664 1.779 1.664 1.779 cp_fm_cholesky_decompose 22 10.9 1.634 1.650 1.634 1.650 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.488 1.606 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.594 1.597 dbcsr_complete_redistribute 325 12.2 0.578 0.601 1.434 1.533 mp_allgather_i34 2055 14.4 0.431 1.514 0.431 1.514 jit_kernel_multiply 6 15.2 1.181 1.453 1.181 1.453 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.441 1.452 acc_transpose_blocks 8220 15.4 0.039 0.041 1.370 1.402 qs_create_task_list 11 7.9 0.001 0.001 1.209 1.307 generate_qs_task_list 11 8.9 0.373 0.440 1.208 1.306 transfer_rs2pw 451 10.6 0.005 0.005 1.083 1.239 mp_waitany 9240 13.8 1.048 1.222 1.048 1.222 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.168 1.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.249000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=808.636364, yerr=5.514819 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 1.401668E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.047 86.979 86.985 qs_mol_dyn_low 1 2.0 0.003 0.003 86.602 86.621 qs_forces 11 3.9 0.003 0.003 86.537 86.538 qs_energies 11 4.9 0.001 0.001 82.436 82.437 scf_env_do_scf 11 5.9 0.001 0.001 71.809 71.810 velocity_verlet 10 3.0 0.002 0.002 54.941 54.947 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.788 43.790 dbcsr_multiply_generic 2055 12.4 0.118 0.124 30.361 30.477 init_scf_loop 11 6.9 0.000 0.000 27.952 27.955 qs_scf_new_mos 99 7.5 0.001 0.001 26.827 26.863 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.826 26.862 prepare_preconditioner 11 7.9 0.000 0.000 25.958 25.967 make_preconditioner 11 8.9 0.000 0.000 25.958 25.967 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.169 25.442 ot_scf_mini 99 9.5 0.002 0.002 25.038 25.067 multiply_cannon 2055 13.4 0.336 0.363 23.452 24.159 multiply_cannon_loop 2055 14.4 0.829 0.844 21.368 21.694 cp_fm_upper_to_full 70 14.2 12.593 18.112 12.593 18.112 ot_mini 99 10.5 0.001 0.001 14.368 14.397 rebuild_ks_matrix 110 8.3 0.000 0.001 13.369 13.407 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.369 13.406 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.129 12.163 multiply_cannon_multrec 8220 15.4 4.336 4.517 10.310 10.494 dbcsr_complete_redistribute 325 12.2 1.022 1.049 7.329 10.474 qs_ot_get_derivative 99 11.5 0.001 0.001 9.817 9.845 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.326 9.478 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.773 8.894 mp_alltoall_i22 605 13.7 5.396 8.570 5.396 8.570 mp_waitall_1 84994 16.7 7.374 8.155 7.374 8.155 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.943 6.984 calculate_rho_elec 110 8.6 0.225 0.225 6.943 6.983 sum_up_and_integrate 110 10.3 0.002 0.002 6.597 6.609 integrate_v_rspace 110 11.3 0.004 0.004 6.569 6.581 init_scf_run 11 5.9 0.000 0.001 6.356 6.357 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.356 6.356 dbcsr_mm_accdrv_process 11614 15.7 3.780 4.231 5.825 6.098 make_m2s 4110 13.4 0.043 0.044 5.223 5.709 make_images 4110 14.4 0.886 0.938 5.034 5.519 qs_ot_get_p 110 10.4 0.001 0.001 5.411 5.441 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.700 5.248 apply_single 110 13.6 0.000 0.000 4.700 5.247 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.837 5.239 cp_fm_cholesky_invert 11 10.9 5.137 5.141 5.137 5.141 pw_transfer 1331 11.6 0.074 0.075 4.806 4.810 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.690 4.694 ot_diis_step 99 11.5 0.015 0.015 4.535 4.535 fft_wrap_pw1pw2_140 451 13.1 1.278 1.285 4.110 4.115 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.887 3.894 grid_integrate_task_list 110 12.3 3.669 3.736 3.669 3.736 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.650 3.651 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.154 3.619 hybrid_alltoall_any 4261 16.3 0.263 0.564 2.748 3.477 calculate_dm_sparse 110 9.5 0.001 0.001 3.420 3.453 density_rs2pw 110 9.6 0.004 0.004 3.435 3.443 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.370 3.370 make_images_data 4110 15.4 0.045 0.048 2.727 3.318 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.310 3.314 wfi_extrapolate 11 7.9 0.001 0.001 3.267 3.267 multiply_cannon_sync_h2d 8220 15.4 3.120 3.156 3.120 3.156 calculate_first_density_matrix 1 7.0 0.000 0.000 2.976 2.977 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.824 2.836 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.802 2.802 cp_fm_diag_elpa_base 48 14.0 2.263 2.465 2.800 2.800 fft3d_ps 1111 14.6 1.296 1.302 2.743 2.749 grid_collocate_task_list 110 9.6 2.660 2.669 2.660 2.669 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.605 2.620 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.173 2.228 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.185 potential_pw2rs 110 12.3 0.021 0.021 2.154 2.156 jit_kernel_multiply 10 15.3 1.847 2.108 1.847 2.108 mp_alltoall_d11v 2046 13.8 1.938 2.004 1.938 2.004 acc_transpose_blocks 8220 15.4 0.041 0.041 1.915 1.975 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.929 1.945 cp_fm_cholesky_decompose 22 10.9 1.923 1.940 1.923 1.940 qs_create_task_list 11 7.9 0.000 0.001 1.878 1.923 generate_qs_task_list 11 8.9 0.730 0.782 1.877 1.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.837 1.841 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.714 1.748 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.985000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1254.818182, yerr=64.449865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.513088E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2529087. 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 0.014 0.030 206.067 206.068 qs_mol_dyn_low 1 2.0 0.003 0.003 205.627 205.640 qs_forces 11 3.9 0.005 0.005 205.535 205.537 qs_energies 11 4.9 0.002 0.003 199.932 199.954 scf_env_do_scf 11 5.9 0.001 0.001 182.835 182.839 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.531 162.533 dbcsr_multiply_generic 2507 12.6 0.179 0.183 126.292 126.975 qs_scf_new_mos 117 7.6 0.001 0.001 123.546 123.855 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.545 123.854 velocity_verlet 10 3.0 0.003 0.020 122.646 122.647 ot_scf_mini 117 9.6 0.003 0.003 116.789 117.053 multiply_cannon 2507 13.6 0.239 0.249 102.531 104.515 multiply_cannon_loop 2507 14.6 2.387 2.462 100.434 102.569 ot_mini 117 10.6 0.001 0.001 66.111 66.395 multiply_cannon_multrec 60168 15.6 31.876 34.211 42.668 44.387 qs_ot_get_derivative 117 11.6 0.001 0.001 41.368 41.614 rebuild_ks_matrix 128 8.3 0.001 0.001 33.289 33.652 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 33.288 33.652 mp_waitall_1 267128 16.5 28.647 31.388 28.647 31.388 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.878 30.209 qs_ot_get_p 128 10.4 0.001 0.001 28.424 28.783 multiply_cannon_sync_h2d 60168 15.6 26.400 28.540 26.400 28.540 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.338 24.843 apply_single 128 13.6 0.001 0.001 24.338 24.843 ot_diis_step 117 11.6 0.008 0.008 24.530 24.531 qs_ot_p2m_diag 83 11.4 0.079 0.092 21.927 22.010 init_scf_loop 11 6.9 0.000 0.000 20.231 20.232 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.730 19.903 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.193 19.194 multiply_cannon_metrocomm3 60168 15.6 0.117 0.123 16.116 18.651 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.291 16.319 cp_fm_diag_elpa_base 83 14.4 16.225 16.254 16.287 16.317 prepare_preconditioner 11 7.9 0.000 0.000 15.671 15.714 make_preconditioner 11 8.9 0.000 0.000 15.671 15.714 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.918 15.109 make_m2s 5014 13.6 0.105 0.115 13.731 14.142 make_images 5014 14.6 0.395 0.413 13.547 13.964 sum_up_and_integrate 128 10.3 0.002 0.004 13.807 13.822 integrate_v_rspace 128 11.3 0.004 0.004 13.749 13.765 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.936 13.097 calculate_rho_elec 128 8.7 0.045 0.064 12.935 13.096 init_scf_run 11 5.9 0.000 0.001 12.953 12.953 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.953 12.953 dbcsr_mm_accdrv_process 124484 16.2 4.650 4.889 10.361 10.963 mp_sum_l 7950 12.9 8.770 10.143 8.770 10.143 calculate_dm_sparse 128 9.5 0.001 0.001 8.945 9.036 wfi_extrapolate 11 7.9 0.001 0.001 9.012 9.012 cp_fm_cholesky_invert 11 10.9 8.950 8.958 8.950 8.958 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.133 8.237 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.044 8.214 make_images_data 5014 15.6 0.067 0.074 6.753 7.656 pw_transfer 1547 11.6 0.074 0.096 7.460 7.627 multiply_cannon_metrocomm1 60168 15.6 0.094 0.098 6.166 7.618 grid_integrate_task_list 128 12.3 7.069 7.435 7.069 7.435 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.258 7.423 hybrid_alltoall_any 5200 16.5 0.294 2.251 5.944 7.407 density_rs2pw 128 9.7 0.006 0.007 6.565 7.195 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.001 7.011 fft_wrap_pw1pw2_140 523 13.2 1.126 1.166 6.422 6.599 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.169 6.288 fft3d_ps 1291 14.7 2.188 2.837 5.265 5.586 mp_alltoall_d11v 2415 14.1 4.268 5.508 4.268 5.508 grid_collocate_task_list 128 9.7 4.841 5.205 4.841 5.205 cp_fm_cholesky_decompose 22 10.9 4.563 4.579 4.563 4.579 potential_pw2rs 128 12.3 0.009 0.010 4.327 4.340 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.068000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.473085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 846.946304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3994 58329. MP_Allreduce 11063 960. MP_Sync 87 MP_Alltoall 1969 4997058. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.056 191.169 191.171 qs_mol_dyn_low 1 2.0 0.003 0.004 190.598 190.617 qs_forces 11 3.9 0.012 0.015 190.498 190.499 qs_energies 11 4.9 0.032 0.058 183.689 183.703 scf_env_do_scf 11 5.9 0.001 0.001 166.548 166.559 scf_env_do_scf_inner_loop 117 6.6 0.006 0.177 133.531 133.534 velocity_verlet 10 3.0 0.001 0.002 119.040 119.042 dbcsr_multiply_generic 2507 12.6 0.188 0.195 97.848 99.085 qs_scf_new_mos 117 7.6 0.001 0.001 94.827 95.356 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.826 95.355 ot_scf_mini 117 9.6 0.004 0.004 90.007 90.674 multiply_cannon 2507 13.6 0.502 0.555 77.541 81.901 multiply_cannon_loop 2507 14.6 1.575 1.646 74.167 76.878 ot_mini 117 10.6 0.001 0.001 50.433 51.016 multiply_cannon_multrec 30084 15.6 21.020 26.550 31.816 37.612 mp_waitall_1 214728 16.6 24.086 37.596 24.086 37.596 rebuild_ks_matrix 128 8.3 0.001 0.001 32.801 33.538 qs_ks_build_kohn_sham_matrix 128 9.3 0.079 0.515 32.801 33.538 init_scf_loop 11 6.9 0.002 0.016 32.928 32.929 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.521 30.197 qs_ot_get_derivative 117 11.6 0.001 0.002 28.444 29.104 multiply_cannon_metrocomm3 30084 15.6 0.096 0.101 15.621 28.679 prepare_preconditioner 11 7.9 0.000 0.000 28.114 28.193 make_preconditioner 11 8.9 0.000 0.002 28.114 28.193 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.810 27.354 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.117 23.252 apply_single 128 13.6 0.001 0.001 22.117 23.251 qs_ot_get_p 128 10.4 0.001 0.001 21.545 22.300 ot_diis_step 117 11.6 0.014 0.015 21.810 21.812 multiply_cannon_sync_h2d 30084 15.6 18.093 20.463 18.093 20.463 qs_ot_p2m_diag 83 11.4 0.188 0.217 16.593 16.627 cp_fm_cholesky_invert 11 10.9 16.447 16.460 16.447 16.460 make_m2s 5014 13.6 0.090 0.097 14.256 15.920 make_images 5014 14.6 1.180 1.382 14.043 15.706 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.383 15.384 sum_up_and_integrate 128 10.3 0.002 0.004 13.980 14.017 integrate_v_rspace 128 11.3 0.003 0.004 13.920 13.961 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.370 13.407 calculate_rho_elec 128 8.7 0.087 0.104 13.370 13.406 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.209 12.241 cp_fm_diag_elpa_base 83 14.4 11.953 12.056 12.203 12.230 init_scf_run 11 5.9 0.000 0.001 11.719 11.721 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.719 11.720 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.203 11.696 dbcsr_mm_accdrv_process 62242 16.2 5.604 6.443 10.247 10.827 multiply_cannon_metrocomm4 27577 15.6 0.104 0.117 3.824 10.645 make_images_data 5014 15.6 0.066 0.076 8.432 10.523 mp_irecv_dv 69486 16.3 3.621 10.254 3.621 10.254 hybrid_alltoall_any 5200 16.5 0.351 1.549 7.118 9.963 pw_transfer 1547 11.6 0.085 0.098 8.554 8.620 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.329 8.402 wfi_extrapolate 11 7.9 0.001 0.001 8.309 8.310 grid_integrate_task_list 128 12.3 7.192 7.542 7.192 7.542 density_rs2pw 128 9.7 0.006 0.007 7.066 7.518 fft_wrap_pw1pw2_140 523 13.2 1.215 1.232 7.382 7.477 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.341 7.108 cp_fm_cholesky_decompose 22 10.9 6.800 6.889 6.800 6.889 calculate_dm_sparse 128 9.5 0.001 0.001 6.509 6.672 mp_sum_l 7950 12.9 4.257 6.222 4.257 6.222 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.198 6.209 fft3d_ps 1291 14.7 2.843 3.012 5.885 5.930 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.282 5.446 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.372 5.439 grid_collocate_task_list 128 9.7 5.005 5.345 5.005 5.345 mp_allgather_i34 2507 14.6 1.891 5.109 1.891 5.109 mp_alltoall_d11v 2415 14.1 4.074 4.940 4.074 4.940 mp_sum_d 4466 12.1 3.037 4.871 3.037 4.871 potential_pw2rs 128 12.3 0.016 0.019 4.486 4.506 qs_energies_init_hamiltonians 11 5.9 0.258 0.350 3.988 3.995 dbcsr_complete_redistribute 395 12.7 0.803 0.917 3.135 3.986 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.171000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.363636, yerr=3.844068 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 939.749376E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57897. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 176.005 176.007 qs_mol_dyn_low 1 2.0 0.003 0.003 175.218 175.232 qs_forces 11 3.9 0.005 0.006 175.110 175.112 qs_energies 11 4.9 0.001 0.002 168.599 168.610 scf_env_do_scf 11 5.9 0.001 0.001 153.062 153.067 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 118.121 118.122 velocity_verlet 10 3.0 0.002 0.002 112.678 112.681 dbcsr_multiply_generic 2527 12.6 0.180 0.185 82.444 83.790 qs_scf_new_mos 118 7.6 0.001 0.001 80.932 81.284 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.931 81.283 ot_scf_mini 118 9.6 0.003 0.004 76.647 77.046 multiply_cannon 2527 13.6 0.514 0.531 62.712 67.267 multiply_cannon_loop 2527 14.6 1.143 1.209 59.674 62.840 ot_mini 118 10.6 0.001 0.001 42.681 43.081 init_scf_loop 11 6.9 0.000 0.000 34.843 34.843 mp_waitall_1 171878 16.6 24.597 34.086 24.597 34.086 prepare_preconditioner 11 7.9 0.000 0.000 30.843 30.890 make_preconditioner 11 8.9 0.000 0.000 30.843 30.890 rebuild_ks_matrix 129 8.3 0.001 0.001 30.298 30.835 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 30.297 30.834 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.504 29.898 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.346 27.831 multiply_cannon_multrec 20216 15.6 13.273 16.523 22.743 26.062 multiply_cannon_metrocomm3 20216 15.6 0.062 0.066 15.287 25.189 qs_ot_get_derivative 118 11.6 0.002 0.002 23.036 23.447 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.632 20.613 apply_single 129 13.6 0.001 0.001 19.631 20.613 qs_ot_get_p 129 10.4 0.001 0.001 19.148 19.643 ot_diis_step 118 11.6 0.018 0.020 19.534 19.534 make_m2s 5054 13.6 0.080 0.085 14.731 15.980 make_images 5054 14.6 1.164 1.258 14.495 15.738 multiply_cannon_sync_h2d 20216 15.6 13.773 15.554 13.773 15.554 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.830 14.838 cp_fm_cholesky_invert 11 10.9 14.244 14.253 14.244 14.253 sum_up_and_integrate 129 10.3 0.002 0.002 13.924 13.950 integrate_v_rspace 129 11.3 0.003 0.004 13.863 13.891 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.778 13.779 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.547 13.583 calculate_rho_elec 129 8.7 0.131 0.146 13.547 13.582 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.578 10.599 cp_fm_diag_elpa_base 83 14.4 10.174 10.319 10.574 10.596 init_scf_run 11 5.9 0.000 0.001 10.523 10.523 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.522 10.523 make_images_data 5054 15.6 0.062 0.070 8.802 10.477 hybrid_alltoall_any 5240 16.5 0.452 2.039 7.843 10.145 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.029 9.326 multiply_cannon_metrocomm4 17689 15.6 0.067 0.075 3.468 9.274 dbcsr_mm_accdrv_process 41830 16.2 5.741 6.030 8.924 9.064 mp_irecv_dv 50625 16.2 3.339 9.015 3.339 9.015 pw_transfer 1559 11.6 0.086 0.106 8.666 8.787 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.440 8.566 grid_integrate_task_list 129 12.3 7.378 7.728 7.378 7.728 fft_wrap_pw1pw2_140 527 13.2 1.313 1.349 7.504 7.643 density_rs2pw 129 9.7 0.006 0.006 6.885 7.475 wfi_extrapolate 11 7.9 0.001 0.001 7.454 7.454 cp_fm_cholesky_decompose 22 10.9 7.229 7.265 7.229 7.265 cp_fm_upper_to_full 105 14.8 5.653 7.175 5.653 7.175 dbcsr_complete_redistribute 395 12.7 1.173 1.204 4.536 6.237 calculate_dm_sparse 129 9.5 0.001 0.001 5.881 5.977 fft3d_ps 1301 14.7 2.778 3.004 5.795 5.876 grid_collocate_task_list 129 9.7 5.193 5.578 5.193 5.578 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.541 5.548 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.772 5.409 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.381 5.081 mp_allgather_i34 2527 14.6 1.518 4.867 1.518 4.867 mp_sum_l 8010 12.9 3.149 4.820 3.149 4.820 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.647 4.808 mp_alltoall_d11v 2423 14.1 4.366 4.759 4.366 4.759 potential_pw2rs 129 12.3 0.020 0.022 4.310 4.321 transfer_fm_to_dbcsr 11 9.9 0.020 0.024 2.319 3.990 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.939 3.968 mp_alltoall_i22 718 14.1 1.946 3.815 1.946 3.815 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.734 3.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.007000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.000000, yerr=8.431543 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.153516E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58275. MP_Allreduce 11070 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 187.481 187.482 qs_mol_dyn_low 1 2.0 0.003 0.003 186.668 186.683 qs_forces 11 3.9 0.004 0.004 186.556 186.565 qs_energies 11 4.9 0.002 0.002 179.454 179.465 scf_env_do_scf 11 5.9 0.001 0.001 162.789 162.798 velocity_verlet 10 3.0 0.004 0.005 123.548 123.551 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.223 116.225 qs_scf_new_mos 116 7.6 0.001 0.001 80.480 80.785 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.479 80.785 dbcsr_multiply_generic 2485 12.5 0.185 0.193 79.816 80.473 ot_scf_mini 116 9.6 0.003 0.003 75.924 76.241 multiply_cannon 2485 13.5 0.546 0.577 55.212 57.864 multiply_cannon_loop 2485 14.5 1.839 1.917 51.630 53.312 init_scf_loop 11 6.9 0.000 0.000 46.443 46.444 ot_mini 116 10.6 0.001 0.001 42.493 42.776 prepare_preconditioner 11 7.9 0.000 0.000 41.935 41.961 make_preconditioner 11 8.9 0.000 0.002 41.935 41.961 make_full_inverse_cholesky 11 9.9 0.012 0.023 35.510 40.583 multiply_cannon_multrec 29820 15.5 13.688 18.371 26.491 30.816 rebuild_ks_matrix 127 8.3 0.001 0.001 29.426 29.700 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.425 29.700 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.569 26.812 mp_waitall_1 146592 16.7 16.861 26.678 16.861 26.678 qs_ot_get_derivative 116 11.6 0.002 0.002 23.037 23.340 make_m2s 4970 13.5 0.095 0.100 20.280 21.262 make_images 4970 14.5 1.939 2.276 19.973 20.960 qs_ot_get_p 127 10.4 0.001 0.001 19.683 19.991 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.842 19.347 apply_single 127 13.6 0.001 0.001 18.841 19.347 ot_diis_step 116 11.6 0.017 0.018 19.321 19.322 cp_fm_upper_to_full 104 14.8 11.323 16.785 11.323 16.785 cp_fm_cholesky_invert 11 10.9 15.980 15.989 15.980 15.989 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.534 15.585 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.082 14.423 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.148 14.151 sum_up_and_integrate 127 10.3 0.002 0.003 13.809 13.836 integrate_v_rspace 127 11.3 0.003 0.004 13.750 13.779 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.516 13.578 calculate_rho_elec 127 8.7 0.171 0.188 13.515 13.577 dbcsr_mm_accdrv_process 61748 16.2 8.357 9.172 12.374 12.899 dbcsr_complete_redistribute 393 12.7 1.500 1.615 9.132 12.832 make_images_data 4970 15.5 0.065 0.073 10.934 12.655 hybrid_alltoall_any 5155 16.4 0.526 2.200 9.655 11.958 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.777 11.489 multiply_cannon_sync_h2d 29820 15.5 10.429 11.003 10.429 11.003 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.961 10.975 cp_fm_diag_elpa_base 82 14.4 10.010 10.334 10.955 10.968 init_scf_run 11 5.9 0.000 0.001 10.709 10.710 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.709 10.710 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.403 10.017 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.618 9.846 mp_alltoall_i22 712 14.1 5.569 9.329 5.569 9.329 pw_transfer 1535 11.6 0.085 0.100 8.813 8.880 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.589 8.662 grid_integrate_task_list 127 12.3 7.497 7.796 7.497 7.796 fft_wrap_pw1pw2_140 519 13.2 1.435 1.469 7.660 7.744 wfi_extrapolate 11 7.9 0.001 0.001 7.675 7.675 cp_fm_cholesky_decompose 22 10.9 7.483 7.572 7.483 7.572 density_rs2pw 127 9.7 0.006 0.006 6.651 7.008 multiply_cannon_metrocomm4 24850 15.5 0.084 0.092 2.715 6.407 calculate_dm_sparse 127 9.5 0.001 0.001 6.243 6.338 mp_irecv_dv 75445 16.2 2.562 6.143 2.562 6.143 fft3d_ps 1281 14.7 2.826 2.893 5.785 5.837 grid_collocate_task_list 127 9.7 5.247 5.547 5.247 5.547 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.470 5.522 mp_alltoall_d11v 2401 14.1 4.855 5.246 4.855 5.246 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.469 4.554 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.469 4.469 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.383 4.446 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.186 4.248 potential_pw2rs 127 12.3 0.023 0.023 4.173 4.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.482000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1086.909091, yerr=20.128923 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.552306E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591807936 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57807. MP_Allreduce 11152 1164. MP_Sync 87 MP_Alltoall 1724 18848449. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.072 170.143 170.152 qs_mol_dyn_low 1 2.0 0.003 0.003 169.531 169.671 qs_forces 11 3.9 0.013 0.025 169.428 169.432 qs_energies 11 4.9 0.002 0.002 162.033 162.048 scf_env_do_scf 11 5.9 0.001 0.001 144.283 144.296 velocity_verlet 10 3.0 0.005 0.006 111.295 111.298 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 108.909 108.911 dbcsr_multiply_generic 2527 12.6 0.182 0.193 73.060 73.369 qs_scf_new_mos 118 7.6 0.001 0.001 72.145 72.237 qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.144 72.237 ot_scf_mini 118 9.6 0.003 0.004 67.678 67.747 multiply_cannon 2527 13.6 0.569 0.616 54.425 57.836 multiply_cannon_loop 2527 14.6 0.813 0.857 51.382 52.161 ot_mini 118 10.6 0.001 0.001 37.868 37.922 init_scf_loop 11 6.9 0.000 0.000 35.217 35.219 prepare_preconditioner 11 7.9 0.000 0.000 31.392 31.431 make_preconditioner 11 8.9 0.000 0.000 31.392 31.430 mp_waitall_1 126780 16.7 24.796 31.214 24.796 31.214 make_full_inverse_cholesky 11 9.9 0.014 0.025 29.295 29.538 rebuild_ks_matrix 129 8.3 0.001 0.001 29.027 29.182 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.026 29.181 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.503 26.637 multiply_cannon_multrec 10108 15.6 10.587 14.974 18.325 21.383 qs_ot_get_derivative 118 11.6 0.001 0.002 20.819 20.883 multiply_cannon_metrocomm3 10108 15.6 0.026 0.027 12.541 19.987 cp_fm_cholesky_invert 11 10.9 17.888 17.893 17.888 17.893 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.057 17.189 apply_single 129 13.6 0.001 0.001 17.057 17.188 qs_ot_get_p 129 10.4 0.001 0.001 17.038 17.152 ot_diis_step 118 11.6 0.020 0.020 16.982 16.982 make_m2s 5054 13.6 0.066 0.071 14.766 15.679 make_images 5054 14.6 2.192 2.631 14.457 15.359 sum_up_and_integrate 129 10.3 0.002 0.002 14.068 14.121 integrate_v_rspace 129 11.3 0.004 0.004 14.008 14.062 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.991 14.022 calculate_rho_elec 129 8.7 0.258 0.269 13.990 14.021 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.295 13.310 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.133 12.134 multiply_cannon_sync_h2d 10108 15.6 10.984 11.312 10.984 11.312 init_scf_run 11 5.9 0.000 0.001 10.950 10.950 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.949 10.950 make_images_data 5054 15.6 0.055 0.066 8.497 9.809 hybrid_alltoall_any 5240 16.5 0.850 3.808 8.350 9.800 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.267 9.278 cp_fm_diag_elpa_base 83 14.4 9.029 9.105 9.263 9.274 pw_transfer 1559 11.6 0.086 0.095 9.229 9.265 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.004 9.043 grid_integrate_task_list 129 12.3 7.812 8.254 7.812 8.254 fft_wrap_pw1pw2_140 527 13.2 1.816 1.851 7.996 8.042 dbcsr_mm_accdrv_process 20926 16.1 3.305 4.200 7.381 8.031 cp_fm_cholesky_decompose 22 10.9 7.870 8.002 7.870 8.002 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.957 7.996 multiply_cannon_metrocomm1 10108 15.6 0.030 0.031 4.545 7.753 wfi_extrapolate 11 7.9 0.001 0.001 7.346 7.347 density_rs2pw 129 9.7 0.006 0.006 6.664 6.911 calculate_dm_sparse 129 9.5 0.001 0.001 6.486 6.552 grid_collocate_task_list 129 9.7 5.614 5.818 5.614 5.818 fft3d_ps 1301 14.7 2.784 2.854 5.710 5.749 dbcsr_complete_redistribute 395 12.7 2.112 2.202 5.225 5.611 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.386 5.413 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.239 5.248 mp_alltoall_d11v 2423 14.1 4.596 5.062 4.596 5.062 mp_allgather_i34 2527 14.6 1.163 4.589 1.163 4.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.266 4.335 potential_pw2rs 129 12.3 0.026 0.027 4.203 4.212 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.591 3.910 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.726 3.811 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.389 3.696 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.590 3.623 multiply_cannon_metrocomm4 7581 15.6 0.027 0.029 1.743 3.613 mp_irecv_dv 29086 15.9 1.703 3.537 1.703 3.537 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.408 3.474 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.426 3.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.152000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1474.818182, yerr=19.548626 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11.606412E+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 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.210043E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 59236. MP_Allreduce 11065 1504. MP_Sync 86 MP_Alltoall 1700 36954339. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.105 286.131 286.133 qs_mol_dyn_low 1 2.0 0.003 0.003 285.422 285.455 qs_forces 11 3.9 0.024 0.049 285.278 285.280 qs_energies 11 4.9 0.004 0.004 276.487 276.519 scf_env_do_scf 11 5.9 0.001 0.001 254.020 254.026 velocity_verlet 10 3.0 0.059 0.061 206.501 206.508 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 131.132 131.134 init_scf_loop 11 6.9 0.000 0.000 122.612 122.616 prepare_preconditioner 11 7.9 0.000 0.000 117.815 117.832 make_preconditioner 11 8.9 0.000 0.000 117.814 117.832 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.202 114.986 qs_scf_new_mos 116 7.6 0.001 0.001 88.493 88.549 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.493 88.548 ot_scf_mini 116 9.6 0.004 0.004 83.630 83.655 dbcsr_multiply_generic 2485 12.5 0.209 0.220 81.211 81.733 cp_fm_upper_to_full 104 14.8 52.034 74.630 52.034 74.630 multiply_cannon 2485 13.5 0.677 0.710 58.845 59.889 multiply_cannon_loop 2485 14.5 1.046 1.066 54.884 56.189 ot_mini 116 10.6 0.001 0.001 43.866 43.894 dbcsr_complete_redistribute 393 12.7 3.995 4.038 29.500 42.397 copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.029 38.903 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.569 36.252 mp_alltoall_i22 712 14.1 21.337 34.339 21.337 34.339 rebuild_ks_matrix 127 8.3 0.001 0.001 33.389 33.407 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.388 33.406 cp_fm_cholesky_invert 11 10.9 33.106 33.112 33.106 33.112 mp_waitall_1 102768 16.8 27.498 31.675 27.498 31.675 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.976 31.003 qs_ot_get_p 127 10.4 0.001 0.001 24.914 24.993 qs_ot_get_derivative 116 11.6 0.002 0.002 24.446 24.469 qs_ot_p2m_diag 82 11.4 0.868 0.873 20.932 20.961 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 18.912 20.235 ot_diis_step 116 11.6 0.021 0.022 19.392 19.393 make_m2s 4970 13.5 0.075 0.077 17.896 19.334 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.158 19.163 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.759 18.864 apply_single 127 13.6 0.001 0.001 18.759 18.864 make_images 4970 14.5 3.049 3.245 17.419 18.855 multiply_cannon_multrec 9940 15.5 10.341 12.302 18.172 18.290 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.198 16.217 calculate_rho_elec 127 8.7 0.477 0.478 16.198 16.217 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.033 16.034 cp_fm_diag_elpa_base 82 14.4 11.694 13.297 16.030 16.030 sum_up_and_integrate 127 10.3 0.002 0.002 15.789 15.880 integrate_v_rspace 127 11.3 0.005 0.005 15.727 15.818 multiply_cannon_sync_h2d 9940 15.5 14.186 14.227 14.186 14.227 hybrid_alltoall_any 5155 16.4 1.297 3.017 10.081 12.134 init_scf_run 11 5.9 0.000 0.001 12.008 12.008 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.008 12.008 make_images_data 4970 15.5 0.064 0.070 9.892 11.968 pw_transfer 1535 11.6 0.094 0.095 11.101 11.106 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 10.865 10.871 fft_wrap_pw1pw2_140 519 13.2 3.018 3.045 9.703 9.709 dbcsr_mm_accdrv_process 20590 16.0 4.363 6.370 7.582 9.613 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.506 9.522 wfi_extrapolate 11 7.9 0.001 0.001 8.896 8.896 cp_fm_cholesky_decompose 22 10.9 8.845 8.858 8.845 8.858 grid_integrate_task_list 127 12.3 8.495 8.685 8.495 8.685 qs_energies_init_hamiltonians 11 5.9 0.204 0.212 8.305 8.325 density_rs2pw 127 9.7 0.005 0.005 7.330 7.375 mp_alltoall_d11v 2401 14.1 6.724 6.859 6.724 6.859 calculate_dm_sparse 127 9.5 0.001 0.001 6.744 6.820 grid_collocate_task_list 127 9.7 6.363 6.438 6.363 6.438 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.322 6.365 fft3d_ps 1281 14.7 2.830 2.839 6.151 6.175 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.109 6.172 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.133000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2927.000000, yerr=154.965685 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 1.259844E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 7908296. 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 0.102 0.619 86.388 86.405 qs_energies 1 2.0 0.000 0.000 84.859 84.874 ls_scf 1 3.0 0.000 0.000 83.956 83.967 dbcsr_multiply_generic 111 6.7 0.015 0.018 72.814 72.983 multiply_cannon 111 7.7 0.029 0.049 55.804 57.173 multiply_cannon_loop 111 8.7 0.228 0.242 52.341 53.835 ls_scf_main 1 4.0 0.000 0.000 52.427 52.427 density_matrix_trs4 2 5.0 0.002 0.003 46.887 46.978 ls_scf_init_scf 1 4.0 0.000 0.000 28.484 28.485 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.301 27.359 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.219 25.237 mp_waitall_1 11031 10.9 22.449 25.071 22.449 25.071 multiply_cannon_multrec 2664 9.7 8.159 8.901 15.616 17.396 multiply_cannon_sync_h2d 2664 9.7 13.464 15.408 13.464 15.408 make_m2s 222 7.7 0.009 0.011 13.180 13.760 make_images 222 8.7 0.099 0.109 13.157 13.740 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.536 12.299 make_images_data 222 9.7 0.004 0.005 7.758 8.230 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.480 8.131 dbcsr_mm_accdrv_process 4760 10.4 0.588 0.705 7.076 8.068 hybrid_alltoall_any 227 10.6 0.215 1.836 6.649 8.037 dbcsr_mm_accdrv_process_sort 4760 11.4 6.287 7.192 6.287 7.192 calculate_norms 4752 9.8 5.518 6.122 5.518 6.122 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.023 5.142 mp_sum_l 887 5.1 3.312 5.095 3.312 5.095 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.070 3.889 mp_irecv_dv 6231 10.9 2.053 3.858 2.053 3.858 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.510 3.852 make_images_sizes 222 9.7 0.000 0.000 0.674 3.378 mp_alltoall_i44 222 10.7 0.674 3.378 0.674 3.378 arnoldi_extremal 4 6.8 0.000 0.000 3.185 3.219 arnoldi_normal_ev 4 7.8 0.001 0.003 3.185 3.219 build_subspace 16 8.4 0.009 0.012 3.096 3.098 ls_scf_post 1 4.0 0.000 0.000 3.046 3.055 ls_scf_store_result 1 5.0 0.000 0.000 2.857 2.895 dbcsr_special_finalize 555 9.7 0.005 0.006 2.393 2.839 dbcsr_merge_single_wm 555 10.7 0.463 0.599 2.384 2.830 make_images_pack 222 9.7 2.207 2.636 2.209 2.638 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.318 2.553 dbcsr_sort_data 658 11.4 2.178 2.551 2.178 2.551 dbcsr_matrix_vector_mult_local 304 10.0 2.072 2.459 2.074 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.302 2.383 buffer_matrices_ensure_size 222 8.7 1.761 2.097 1.761 2.097 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.787 1.789 rebuild_ks_matrix 3 7.3 0.000 0.000 1.778 1.780 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.778 1.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.405000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 2.145374E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.038 90.813 90.814 qs_energies 1 2.0 0.000 0.000 90.063 90.066 ls_scf 1 3.0 0.000 0.000 88.375 88.379 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.493 74.798 multiply_cannon 111 7.7 0.027 0.040 52.751 57.135 ls_scf_main 1 4.0 0.000 0.000 54.618 54.624 multiply_cannon_loop 111 8.7 0.136 0.147 49.909 53.035 density_matrix_trs4 2 5.0 0.002 0.003 48.916 49.169 ls_scf_init_scf 1 4.0 0.000 0.001 30.013 30.015 mp_waitall_1 9105 10.9 20.890 29.719 20.890 29.719 ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.796 28.906 multiply_cannon_multrec 1332 9.7 13.243 17.204 22.590 27.650 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.287 26.298 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.553 20.188 make_m2s 222 7.7 0.006 0.008 15.234 15.853 make_images 222 8.7 1.372 1.701 15.203 15.823 dbcsr_mm_accdrv_process 4041 10.4 0.315 0.536 8.943 10.514 dbcsr_mm_accdrv_process_sort 4041 11.4 8.464 9.979 8.464 9.979 make_images_data 222 9.7 0.004 0.005 8.820 9.722 hybrid_alltoall_any 227 10.6 0.539 2.557 8.195 9.460 mp_sum_l 887 5.1 5.040 8.036 5.040 8.036 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.225 7.699 mp_irecv_dv 3311 11.0 3.204 7.669 3.204 7.669 calculate_norms 2376 9.8 6.065 6.746 6.065 6.746 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.833 6.344 multiply_cannon_sync_h2d 1332 9.7 4.821 5.974 4.821 5.974 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.058 5.311 arnoldi_extremal 4 6.8 0.000 0.000 4.595 4.608 arnoldi_normal_ev 4 7.8 0.003 0.008 4.595 4.608 build_subspace 16 8.4 0.014 0.021 4.348 4.351 ls_scf_post 1 4.0 0.000 0.000 3.744 3.748 ls_scf_store_result 1 5.0 0.000 0.000 3.426 3.568 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.128 3.360 dbcsr_matrix_vector_mult_local 304 10.0 2.749 3.228 2.751 3.230 mp_allgather_i34 111 8.7 0.833 3.099 0.833 3.099 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.163 2.780 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.617 2.701 dbcsr_data_new 4174 10.1 2.116 2.403 2.116 2.403 make_images_pack 222 9.7 1.849 2.136 1.852 2.138 dbcsr_sort_data 436 11.2 1.829 2.092 1.829 2.092 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.869 1.871 rebuild_ks_matrix 3 7.3 0.000 0.000 1.856 1.858 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.011 1.856 1.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.814000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1771.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 2.874548E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.118 93.782 93.783 qs_energies 1 2.0 0.000 0.001 92.612 92.627 ls_scf 1 3.0 0.000 0.001 91.187 91.205 dbcsr_multiply_generic 111 6.7 0.016 0.019 75.571 75.883 ls_scf_main 1 4.0 0.003 0.042 56.745 56.750 multiply_cannon 111 7.7 0.037 0.115 52.346 56.525 multiply_cannon_loop 111 8.7 0.117 0.131 49.586 53.709 density_matrix_trs4 2 5.0 0.003 0.020 50.838 51.017 mp_waitall_1 7281 11.0 23.893 33.804 23.893 33.804 ls_scf_init_scf 1 4.0 0.000 0.001 30.740 30.743 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.275 29.365 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.823 26.834 multiply_cannon_multrec 888 9.7 12.605 15.246 21.241 24.694 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.221 23.352 make_m2s 222 7.7 0.006 0.007 16.481 17.226 make_images 222 8.7 1.584 1.854 16.443 17.186 make_images_data 222 9.7 0.004 0.005 9.580 10.708 hybrid_alltoall_any 227 10.6 0.640 2.939 9.127 10.384 dbcsr_mm_accdrv_process 3754 10.4 0.310 0.491 8.161 9.413 dbcsr_mm_accdrv_process_sort 3754 11.4 7.728 8.922 7.728 8.922 mp_sum_l 887 5.1 5.035 8.262 5.035 8.262 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.518 7.373 mp_irecv_dv 2335 11.1 2.502 7.327 2.502 7.327 multiply_cannon_sync_h2d 888 9.7 6.031 7.165 6.031 7.165 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.737 7.048 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.819 6.560 arnoldi_extremal 4 6.8 0.000 0.000 5.071 5.088 arnoldi_normal_ev 4 7.8 0.001 0.005 5.071 5.088 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.788 5.021 build_subspace 16 8.4 0.014 0.020 4.771 4.778 calculate_norms 1584 9.8 4.377 4.770 4.377 4.770 mp_allgather_i34 111 8.7 0.867 3.782 0.867 3.782 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.442 3.778 ls_scf_post 1 4.0 0.002 0.018 3.702 3.719 dbcsr_matrix_vector_mult_local 304 10.0 3.031 3.612 3.033 3.615 ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.525 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.817 2.910 dbcsr_data_new 4116 9.9 2.109 2.475 2.109 2.475 make_images_sizes 222 9.7 0.000 0.000 1.062 2.256 mp_alltoall_i44 222 10.7 1.061 2.256 1.061 2.256 dbcsr_sort_data 325 11.1 1.886 2.144 1.886 2.144 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.106 2.137 make_images_pack 222 9.7 1.621 1.886 1.624 1.889 rebuild_ks_matrix 3 7.3 0.000 0.000 1.879 1.881 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.879 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.783000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2290.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 3.326599E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.057 98.015 98.017 qs_energies 1 2.0 0.000 0.000 97.018 97.023 ls_scf 1 3.0 0.000 0.000 95.364 95.369 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.084 79.365 ls_scf_main 1 4.0 0.000 0.000 59.255 59.256 multiply_cannon 111 7.7 0.045 0.113 51.950 55.957 density_matrix_trs4 2 5.0 0.002 0.003 53.088 53.211 multiply_cannon_loop 111 8.7 0.155 0.169 46.935 50.153 ls_scf_init_scf 1 4.0 0.000 0.000 32.825 32.827 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.615 31.698 mp_waitall_1 6369 11.0 23.070 29.748 23.070 29.748 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.122 29.138 multiply_cannon_multrec 1332 9.7 14.113 17.091 22.073 25.245 make_m2s 222 7.7 0.006 0.008 21.234 22.636 make_images 222 8.7 3.138 3.594 21.184 22.588 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.614 16.972 make_images_data 222 9.7 0.004 0.004 11.890 13.463 hybrid_alltoall_any 227 10.6 0.797 3.789 11.235 13.225 dbcsr_mm_accdrv_process 3641 10.4 0.293 0.478 7.604 9.150 dbcsr_mm_accdrv_process_sort 3641 11.4 7.165 8.651 7.165 8.651 mp_sum_l 887 5.1 4.314 7.564 4.314 7.564 multiply_cannon_sync_h2d 1332 9.7 5.455 6.116 5.455 6.116 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.110 6.064 mp_irecv_dv 3229 10.9 2.086 5.988 2.086 5.988 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.290 5.930 arnoldi_extremal 4 6.8 0.000 0.000 5.231 5.246 arnoldi_normal_ev 4 7.8 0.003 0.007 5.230 5.246 build_subspace 16 8.4 0.014 0.021 4.898 4.904 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.580 4.727 calculate_norms 2376 9.8 4.173 4.534 4.173 4.534 mp_allgather_i34 111 8.7 2.124 4.374 2.124 4.374 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.400 4.258 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.584 3.887 dbcsr_matrix_vector_mult_local 304 10.0 3.205 3.702 3.207 3.704 dbcsr_sort_data 658 11.4 3.078 3.451 3.078 3.451 ls_scf_post 1 4.0 0.000 0.000 3.284 3.290 dbcsr_special_finalize 555 9.7 0.006 0.007 2.823 3.223 dbcsr_merge_single_wm 555 10.7 0.540 0.669 2.814 3.215 ls_scf_store_result 1 5.0 0.000 0.000 3.020 3.089 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.022 3.080 dbcsr_data_release 10477 10.7 1.595 2.423 1.595 2.423 dbcsr_finalize 304 7.8 0.049 0.061 1.813 1.988 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.017000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 4.756447E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.104 0.111 92.172 92.172 qs_energies 1 2.0 0.000 0.000 91.283 91.288 ls_scf 1 3.0 0.000 0.000 89.342 89.347 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.938 71.167 ls_scf_main 1 4.0 0.000 0.000 56.719 56.720 multiply_cannon 111 7.7 0.077 0.152 52.797 55.980 multiply_cannon_loop 111 8.7 0.089 0.096 50.211 51.845 density_matrix_trs4 2 5.0 0.002 0.003 49.753 49.829 ls_scf_init_scf 1 4.0 0.000 0.000 29.216 29.218 mp_waitall_1 5436 11.0 24.568 28.315 24.568 28.315 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.982 28.010 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.811 25.823 multiply_cannon_multrec 444 9.7 13.626 16.473 20.780 22.114 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.898 15.609 make_m2s 222 7.7 0.005 0.005 13.507 14.434 make_images 222 8.7 2.041 2.480 13.440 14.365 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.252 13.720 hybrid_alltoall_any 227 10.6 0.801 3.804 8.165 9.762 make_images_data 222 9.7 0.003 0.004 8.236 9.671 dbcsr_mm_accdrv_process 3003 10.4 0.371 0.419 6.844 8.001 multiply_cannon_sync_h2d 444 9.7 6.755 7.773 6.755 7.773 dbcsr_mm_accdrv_process_sort 3003 11.4 6.473 7.582 6.473 7.582 arnoldi_extremal 4 6.8 0.000 0.000 5.819 5.834 arnoldi_normal_ev 4 7.8 0.002 0.004 5.819 5.834 build_subspace 16 8.4 0.015 0.019 5.429 5.438 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.476 4.719 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.185 4.396 dbcsr_matrix_vector_mult_local 304 10.0 3.720 4.201 3.722 4.203 mp_sum_l 887 5.1 2.651 4.002 2.651 4.002 mp_allgather_i34 111 8.7 1.159 3.724 1.159 3.724 calculate_norms 792 9.8 3.640 3.721 3.640 3.721 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.516 3.586 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.554 3.421 ls_scf_post 1 4.0 0.000 0.000 3.407 3.412 mp_irecv_dv 1241 11.2 1.542 3.391 1.542 3.391 ls_scf_store_result 1 5.0 0.000 0.000 3.203 3.233 make_images_sizes 222 9.7 0.000 0.000 0.878 3.213 mp_alltoall_i44 222 10.7 0.878 3.213 0.878 3.213 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.809 3.091 dbcsr_finalize 304 7.8 0.062 0.076 2.194 2.313 dbcsr_data_new 4608 9.7 1.804 2.264 1.804 2.264 dbcsr_merge_all 275 8.9 0.478 0.533 2.053 2.154 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.012 2.012 rebuild_ks_matrix 3 7.3 0.000 0.000 1.980 1.980 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.980 1.980 qs_energies_init_hamiltonians 1 3.0 0.002 0.009 1.925 1.926 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.172000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3729.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 8.949027E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.113 0.161 107.339 107.359 qs_energies 1 2.0 0.000 0.000 105.785 105.830 ls_scf 1 3.0 0.000 0.000 102.865 102.910 dbcsr_multiply_generic 111 6.7 0.023 0.028 76.446 76.580 ls_scf_main 1 4.0 0.000 0.000 63.996 63.996 density_matrix_trs4 2 5.0 0.002 0.003 55.048 55.110 multiply_cannon 111 7.7 0.148 0.259 50.185 52.456 multiply_cannon_loop 111 8.7 0.101 0.126 47.098 47.753 ls_scf_init_scf 1 4.0 0.000 0.000 35.036 35.037 ls_scf_init_matrix_S 1 5.0 0.000 0.002 33.539 33.563 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.840 30.850 mp_waitall_1 4527 11.1 22.296 26.025 22.296 26.025 make_m2s 222 7.7 0.005 0.005 22.578 23.744 make_images 222 8.7 3.577 3.874 22.471 23.634 multiply_cannon_multrec 444 9.7 17.796 18.468 22.480 22.942 hybrid_alltoall_any 227 10.6 1.652 3.606 12.758 15.597 make_images_data 222 9.7 0.003 0.004 12.970 15.184 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.714 12.238 multiply_cannon_sync_h2d 444 9.7 8.795 8.851 8.795 8.851 arnoldi_extremal 4 6.8 0.000 0.000 7.569 7.582 arnoldi_normal_ev 4 7.8 0.120 0.127 7.569 7.582 build_subspace 16 8.4 0.026 0.036 6.904 6.914 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.518 5.683 dbcsr_matrix_vector_mult_local 304 10.0 5.094 5.414 5.096 5.416 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.060 5.153 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.871 5.127 dbcsr_mm_accdrv_process 1814 10.4 0.266 0.354 4.495 4.630 dbcsr_mm_accdrv_process_sort 1814 11.4 4.160 4.296 4.160 4.296 ls_scf_post 1 4.0 0.000 0.000 3.833 3.878 mp_allgather_i34 111 8.7 1.199 3.813 1.199 3.813 make_images_sizes 222 9.7 0.000 0.000 1.471 3.593 mp_alltoall_i44 222 10.7 1.470 3.592 1.470 3.592 ls_scf_store_result 1 5.0 0.000 0.000 3.494 3.528 calculate_norms 792 9.8 3.227 3.281 3.227 3.281 dbcsr_finalize 304 7.8 0.082 0.089 3.071 3.131 dbcsr_merge_all 275 8.9 0.884 0.916 2.855 2.907 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.890 2.890 dbcsr_complete_redistribute 5 7.6 1.446 1.479 2.752 2.869 matrix_ls_to_qs 2 6.0 0.000 0.000 2.392 2.512 dbcsr_sort_data 325 11.1 2.436 2.476 2.436 2.476 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.377 2.379 rebuild_ks_matrix 3 7.3 0.000 0.000 2.311 2.314 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.311 2.314 dbcsr_data_new 6591 9.6 1.856 2.309 1.856 2.309 dbcsr_new_transposed 4 7.5 0.241 0.251 2.263 2.283 dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.188 2.218 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.202 dbcsr_add_anytype 103 7.2 0.858 0.890 2.124 2.201 dbcsr_data_release 12724 10.6 1.972 2.198 1.972 2.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.359000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7034.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/b75a7836de90d25328554d461b26e69ac0402ae4_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 588.767232E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4804967. 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 0.036 0.114 234.418 234.429 qs_mol_dyn_low 1 2.0 0.004 0.037 233.160 233.245 qs_forces 5 3.8 0.019 0.033 233.047 233.053 qs_energies 5 4.8 0.003 0.029 229.555 229.603 scf_env_do_scf 5 5.8 0.000 0.001 215.269 215.272 scf_env_do_scf_inner_loop 105 6.6 0.019 0.351 186.920 187.252 qs_scf_new_mos 105 7.6 0.000 0.001 146.230 146.388 qs_scf_loop_do_ot 105 8.6 0.001 0.001 146.230 146.387 ot_scf_mini 105 9.6 0.004 0.015 136.285 136.488 dbcsr_multiply_generic 1445 12.2 0.125 0.131 133.088 133.493 multiply_cannon 1445 13.2 0.275 0.288 113.765 116.177 multiply_cannon_loop 1445 14.2 2.840 2.995 111.980 113.170 velocity_verlet 4 3.0 0.004 0.021 107.561 107.563 ot_mini 105 10.6 0.001 0.002 60.234 60.332 qs_ot_get_p 112 10.4 0.001 0.001 45.977 46.242 multiply_cannon_multrec 69360 15.2 29.592 34.766 39.592 44.587 mp_waitall_1 488190 16.1 35.788 42.056 35.788 42.056 qs_ot_get_derivative 55 11.6 0.001 0.008 38.517 38.662 qs_ot_p2m_diag 40 11.0 0.020 0.031 34.698 34.760 multiply_cannon_metrocomm3 69360 15.2 0.200 0.215 26.448 33.369 multiply_cannon_sync_h2d 69360 15.2 29.188 33.042 29.188 33.042 cp_dbcsr_syevd 40 12.0 0.002 0.003 31.450 31.451 rebuild_ks_matrix 110 8.4 0.000 0.000 29.851 30.028 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.018 29.850 30.028 init_scf_loop 7 6.6 0.015 0.241 28.315 28.333 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.019 27.174 cp_fm_syevd 40 13.0 0.000 0.000 26.274 26.399 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.082 23.368 apply_single 62 13.6 0.000 0.000 23.082 23.368 prepare_preconditioner 7 7.6 0.000 0.000 22.687 22.723 make_preconditioner 7 8.6 0.001 0.011 22.687 22.723 cp_fm_redistribute_end 40 14.0 10.721 21.394 10.726 21.395 cp_fm_syevd_base 40 14.0 10.660 21.334 10.660 21.334 ot_new_cg_direction 55 11.6 0.002 0.027 21.078 21.078 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.197 17.500 calculate_rho_elec 110 8.6 0.030 0.032 17.196 17.500 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.839 15.063 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.661 14.744 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.871 13.962 mp_sum_l 4764 12.2 12.158 13.014 12.158 13.014 pw_transfer 1645 12.4 0.079 0.101 12.684 12.901 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.546 12.767 calculate_dm_sparse 110 9.5 0.000 0.001 11.631 11.830 density_rs2pw 110 9.6 0.005 0.007 11.402 11.759 init_scf_run 5 5.8 0.000 0.001 11.565 11.566 scf_env_initial_rho_setup 5 6.8 0.001 0.004 11.564 11.565 fft_wrap_pw1pw2_240 915 15.0 1.137 1.221 11.096 11.297 qs_vxc_create 110 10.4 0.002 0.004 10.768 10.811 dbcsr_mm_accdrv_process 154766 15.8 6.176 6.407 9.868 10.728 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.403 10.495 cp_fm_cholesky_invert 7 10.6 10.206 10.215 10.206 10.215 check_diag 80 13.5 8.699 8.935 9.640 9.765 fft3d_pb 915 16.0 2.392 2.611 9.305 9.560 sum_up_and_integrate 60 10.3 0.001 0.003 8.976 9.016 integrate_v_rspace 60 11.3 0.002 0.002 8.959 9.000 transfer_rs2pw 445 10.6 0.007 0.008 7.953 8.293 make_full_single_inverse 7 9.6 0.032 0.502 7.732 7.767 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.510 7.759 xc_vxc_pw_create 60 11.3 0.039 0.051 7.240 7.282 make_m2s 2890 13.2 0.080 0.090 6.701 7.255 multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.751 7.162 make_images 2890 14.2 0.238 0.259 6.592 7.145 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 6.895 6.924 acc_transpose_blocks 69360 15.2 0.358 0.377 6.061 6.763 calculate_first_density_matrix 1 7.0 0.013 0.264 6.598 6.634 mp_alltoall_z22v 2340 17.7 6.350 6.632 6.350 6.632 xc_pw_derive 510 13.4 0.005 0.006 6.496 6.548 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.172 6.266 potential_pw2rs 60 12.3 0.003 0.003 5.131 5.176 mp_waitany 7680 13.5 4.400 4.929 4.400 4.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=234.429000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: b75a7836de90d25328554d461b26e69ac0402ae4 Summary: empty Status: OK